LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 0 0) to (4.32008 2.4942 118.117) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7601 4.9884 6.10951 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -484.53458 -484.53458 3925.2522 -3704.4709 -3704.4709 19184.698 -484.53458 0 100 -485.34164 -485.34164 8.5432603 102.67543 -241.11887 164.07323 -485.34164 0 200 -485.34902 -485.34902 27.1702 1.5125471 48.490167 31.507886 -485.34902 0 300 -485.63512 -485.63512 -508.69291 -909.10866 -76.407605 -540.56245 -485.63512 0 400 -486.24338 -486.24338 -1073.2291 1487.1721 -822.02909 -3884.8302 -486.24338 0 500 -486.35884 -486.35884 -377.64697 -108.30728 -118.71252 -905.9211 -486.35884 0 600 -486.41585 -486.41585 -164.85885 -269.76081 -73.863585 -150.95215 -486.41585 0 700 -486.44009 -486.44009 -80.038098 152.49934 -326.47866 -66.134979 -486.44009 0 800 -486.44987 -486.44987 -266.77971 -587.61794 -480.30709 267.58591 -486.44987 0 900 -486.45431 -486.45431 -23.194229 -49.267183 -3.1013205 -17.214182 -486.45431 0 1000 -486.4579 -486.4579 -52.170262 54.436006 -191.68336 -19.26343 -486.4579 0 1100 -486.46797 -486.46797 5.5552386 19.418278 -4.7181409 1.9655784 -486.46797 0 1200 -486.46858 -486.46858 110.9098 -72.136215 237.64727 167.21835 -486.46858 0 1300 -486.46893 -486.46893 -15.440555 -4.2621437 -25.150909 -16.908613 -486.46893 0 1400 -486.46897 -486.46897 -40.517797 -56.436889 -55.436269 -9.6802326 -486.46897 0 1500 -486.46903 -486.46903 -22.484961 -18.730323 -17.993112 -30.731449 -486.46903 0 1600 -486.46904 -486.46904 -2.4483635 0.73595797 1.5659226 -9.6469711 -486.46904 0 1700 -486.46904 -486.46904 -1.1670872 -2.1549558 -0.44209714 -0.90420869 -486.46904 0 1800 -486.46904 -486.46904 0.41967021 -0.21867511 0.36986983 1.1078159 -486.46904 0 1900 -486.46904 -486.46904 -0.83005022 -1.4220488 -0.53234623 -0.53575561 -486.46904 0 2000 -486.46904 -486.46904 0.10171769 -0.30082746 -2.0573788 2.6633593 -486.46904 0 2100 -486.46904 -486.46904 -0.027824337 0.046436073 -0.15268868 0.022779594 -486.46904 0 2200 -486.46904 -486.46904 -0.054393608 -0.067478421 -0.092506913 -0.0031954902 -486.46904 0 2300 -486.46904 -486.46904 -2.9887302e-06 0.00015961906 0.00011704299 -0.00028562824 -486.46904 0 2328 -486.46904 -486.46904 -0.0011382281 -0.0032291112 0.0041227351 -0.0043083084 -486.46904 0 Loop time of 55.2414 on 1 procs for 2328 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 = -484.534575215 -486.469043109 -486.469043109 Force two-norm initial, final = 17.4758 5.42663e-06 Force max component initial, final = 15.2398 3.42238e-06 Final line search alpha, max atom move = 1 3.42238e-06 Iterations, force evaluations = 2328 4656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.762 | 42.762 | 42.762 | 0.0 | 77.41 Neigh | 7.446 | 7.446 | 7.446 | 0.0 | 13.48 Comm | 1.652 | 1.652 | 1.652 | 0.0 | 2.99 Output | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.38 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 889 Dangerous builds = 505 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328 -484.50188 -484.50188 3950.5196 4432.3874 -11729.325 19148.496 -484.50188 0 2400 -486.05028 -486.05028 -631.13436 -2331.2964 -2453.6998 2891.5931 -486.05028 0 2500 -486.4273 -486.4273 306.86618 963.18429 92.676324 -135.26207 -486.4273 0 2600 -486.44558 -486.44558 -123.96364 -85.489192 -242.38269 -44.019049 -486.44558 0 2700 -486.44759 -486.44759 172.99427 110.82395 357.91921 50.239655 -486.44759 0 2800 -486.44911 -486.44911 12.305884 6.9327793 13.836776 16.148098 -486.44911 0 2900 -486.44986 -486.44986 26.997658 21.37165 43.375685 16.245639 -486.44986 0 3000 -486.44998 -486.44998 -9.2785237 16.603849 6.3295881 -50.769008 -486.44998 0 3100 -486.45017 -486.45017 4.4206175 -5.4618753 9.666734 9.0569939 -486.45017 0 3200 -486.4502 -486.4502 2.2321503 -1.091263 0.50898755 7.2787263 -486.4502 0 3300 -486.45022 -486.45022 -2.4709374 -2.1133191 -1.9482877 -3.3512053 -486.45022 0 3400 -486.45023 -486.45023 0.88160153 4.5732675 0.82435344 -2.7528164 -486.45023 0 3500 -486.45024 -486.45024 5.9325372 -2.501595 17.119649 3.179558 -486.45024 0 3600 -486.45025 -486.45025 -1.4321592 -6.9361128 -0.2531901 2.8928253 -486.45025 0 3700 -486.45026 -486.45026 0.34643383 0.20216495 -0.24540892 1.0825455 -486.45026 0 3800 -486.45026 -486.45026 -0.0039840121 -0.42592208 -0.23747322 0.65144327 -486.45026 0 3900 -486.45026 -486.45026 0.66419627 0.42597954 0.83239032 0.73421894 -486.45026 0 4000 -486.45026 -486.45026 0.051908989 0.031980628 0.051953609 0.07179273 -486.45026 0 4100 -486.45026 -486.45026 -0.50827432 -0.28430657 -0.76384431 -0.47667206 -486.45026 0 4200 -486.45026 -486.45026 -0.0027882723 -0.014683474 -0.0094498097 0.015768466 -486.45026 0 4300 -486.45026 -486.45026 -0.0010467367 0.0024866785 -0.011402184 0.0057752953 -486.45026 0 4343 -486.45026 -486.45026 0.00025000629 0.00048593208 0.00037453187 -0.00011044507 -486.45026 0 Loop time of 44.8933 on 1 procs for 2015 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 = -484.501881435 -486.450257085 -486.450257085 Force two-norm initial, final = 19.5995 2.17476e-06 Force max component initial, final = 15.2115 3.84813e-07 Final line search alpha, max atom move = 1 3.84813e-07 Iterations, force evaluations = 2015 4028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.176 | 37.176 | 37.176 | 0.0 | 82.81 Neigh | 3.8532 | 3.8532 | 3.8532 | 0.0 | 8.58 Comm | 1.3152 | 1.3152 | 1.3152 | 0.0 | 2.93 Output | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.548 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 465 Dangerous builds = 252 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4343 -486.45026 -486.45026 0.00025000616 0.00048593144 0.00037453238 -0.00011044535 -486.45026 0 4400 -486.45026 -486.45026 2.9021446e-07 4.5769485e-06 3.3442284e-06 -7.0505336e-06 -486.45026 0 4489 -486.45026 -486.45026 6.8315352e-08 1.0663088e-07 2.9424702e-08 6.889047e-08 -486.45026 0 Loop time of 2.94632 on 1 procs for 146 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 = -486.450257085 -486.450257085 -486.450257085 Force two-norm initial, final = 1.90492e-06 1.0848e-10 Force max component initial, final = 3.86033e-07 8.47097e-11 Final line search alpha, max atom move = 1 8.47097e-11 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6568 | 2.6568 | 2.6568 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073845 | 0.073845 | 0.073845 | 0.0 | 2.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Other | | 0.2153 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4489 -486.43208 -486.43208 38.404291 -944.87203 890.65927 169.42563 -486.43208 0 4500 -486.43242 -486.43242 5.6804208 11.213722 1.9376736 3.8898666 -486.43242 0 4600 -486.43244 -486.43244 0.8978151 1.4767679 0.9104846 0.30619278 -486.43244 0 4700 -486.43244 -486.43244 -0.043431456 -0.38562485 -0.4147159 0.67004638 -486.43244 0 4800 -486.43244 -486.43244 -0.16627997 -0.59666328 -0.091048751 0.18887211 -486.43244 0 4900 -486.43244 -486.43244 0.17396434 0.68290549 0.24240086 -0.40341333 -486.43244 0 5000 -486.43244 -486.43244 0.024290298 0.031248311 0.016341658 0.025280925 -486.43244 0 5100 -486.43244 -486.43244 2.3991383e-05 9.7268224e-05 -0.00019997032 0.00017467624 -486.43244 0 5200 -486.43244 -486.43244 2.5308654e-07 2.6794836e-07 2.8973294e-07 2.0157833e-07 -486.43244 0 5300 -486.43244 -486.43244 -4.2430407e-09 -2.7188728e-08 6.2073557e-09 8.2522499e-09 -486.43244 0 5400 -486.43244 -486.43244 -5.4830801e-09 -1.028081e-09 9.134054e-09 -2.4555213e-08 -486.43244 0 5410 -486.43244 -486.43244 -1.6624923e-08 -3.5970154e-08 2.0304191e-08 -3.4208804e-08 -486.43244 0 Loop time of 18.7857 on 1 procs for 921 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 = -486.43208272 -486.432441537 -486.432441537 Force two-norm initial, final = 1.04163 4.43949e-11 Force max component initial, final = 0.750625 2.85871e-11 Final line search alpha, max atom move = 1 2.85871e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.091 | 17.091 | 17.091 | 0.0 | 90.98 Neigh | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.90 Comm | 0.44659 | 0.44659 | 0.44659 | 0.0 | 2.38 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 1.076 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 5410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5410 -486.38564 -486.38564 99.046499 -991.5507 852.20299 436.48721 -486.38564 0 5500 -486.38634 -486.38634 4.9239803 9.9559012 1.104209 3.7118307 -486.38634 0 5600 -486.38635 -486.38635 1.9352981 1.4701415 0.48013064 3.8556222 -486.38635 0 5700 -486.38635 -486.38635 -0.047093154 -0.23052693 1.1771707 -1.0879232 -486.38635 0 5800 -486.38635 -486.38635 -0.0089293009 -0.020757636 -0.0027037017 -0.0033265647 -486.38635 0 5900 -486.38635 -486.38635 -2.669775e-06 -5.9818352e-06 -2.0884205e-07 -1.8186477e-06 -486.38635 0 6000 -486.38635 -486.38635 -7.2884114e-08 2.1455236e-08 -2.3141248e-08 -2.1696633e-07 -486.38635 0 6024 -486.38635 -486.38635 -3.4414428e-09 4.2781927e-09 6.4257987e-10 -1.5245101e-08 -486.38635 0 Loop time of 12.7335 on 1 procs for 614 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 = -486.385644077 -486.38635145 -486.38635145 Force two-norm initial, final = 1.10169 1.60186e-11 Force max component initial, final = 0.787723 1.21105e-11 Final line search alpha, max atom move = 1 1.21105e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.982 | 10.982 | 10.982 | 0.0 | 86.24 Neigh | 0.39402 | 0.39402 | 0.39402 | 0.0 | 3.09 Comm | 0.34675 | 0.34675 | 0.34675 | 0.0 | 2.72 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.01 Other | | 1.009 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 6024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6024 -486.32267 -486.32267 119.16471 -983.00469 748.28799 592.21083 -486.32267 0 6100 -486.32368 -486.32368 5.2880913 18.443687 -29.564754 26.985341 -486.32368 0 6200 -486.32369 -486.32369 -0.38048972 -1.2828537 1.2648033 -1.1234188 -486.32369 0 6300 -486.32369 -486.32369 -0.32571734 -1.6718383 -0.14692061 0.84160687 -486.32369 0 6400 -486.32369 -486.32369 -0.034693235 0.093569773 -0.1130523 -0.084597182 -486.32369 0 6439 -486.32369 -486.32369 -0.057418671 -0.044109554 0.023913869 -0.15206033 -486.32369 0 Loop time of 8.53149 on 1 procs for 415 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 = -486.322674 -486.323685727 -486.323685727 Force two-norm initial, final = 1.10045 0.000136619 Force max component initial, final = 0.780975 0.000120797 Final line search alpha, max atom move = 1 0.000120797 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2416 | 7.2416 | 7.2416 | 0.0 | 84.88 Neigh | 0.5247 | 0.5247 | 0.5247 | 0.0 | 6.15 Comm | 0.30102 | 0.30102 | 0.30102 | 0.0 | 3.53 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.4631 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 6439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6439 -486.25478 -486.25478 163.23028 -846.98677 658.09183 678.58579 -486.25478 0 6500 -486.25587 -486.25587 -5.0286446 17.275684 -17.955962 -14.405656 -486.25587 0 6600 -486.2559 -486.2559 -0.81481262 -1.7054386 1.0292262 -1.7682255 -486.2559 0 6700 -486.2559 -486.2559 1.4512202 1.1319183 0.91354722 2.3081953 -486.2559 0 6800 -486.2559 -486.2559 0.009317936 -0.11743317 0.12186177 0.023525214 -486.2559 0 6900 -486.2559 -486.2559 0.00018282276 0.00060961356 -0.00036890346 0.00030775818 -486.2559 0 7000 -486.2559 -486.2559 9.5896119e-07 3.3545818e-06 1.7392108e-06 -2.216909e-06 -486.2559 0 7100 -486.2559 -486.2559 -5.6092672e-08 -5.992678e-08 -2.8433124e-08 -7.9918112e-08 -486.2559 0 7196 -486.2559 -486.2559 -5.019086e-09 -2.6697147e-08 7.6915074e-09 3.9483821e-09 -486.2559 0 Loop time of 14.9196 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.254783074 -486.25590001 -486.25590001 Force two-norm initial, final = 1.02391 2.26967e-11 Force max component initial, final = 0.672955 2.12204e-11 Final line search alpha, max atom move = 1 2.12204e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.252 | 13.252 | 13.252 | 0.0 | 88.82 Neigh | 0.3658 | 0.3658 | 0.3658 | 0.0 | 2.45 Comm | 0.36452 | 0.36452 | 0.36452 | 0.0 | 2.44 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.01 Other | | 0.9351 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 7196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7196 -486.1918 -486.1918 128.71514 -732.75665 523.20249 595.69959 -486.1918 0 7200 -486.19238 -486.19238 66.290768 -268.76186 -105.30909 572.94326 -486.19238 0 7300 -486.19269 -486.19269 -12.558173 -10.239763 -21.933293 -5.5014622 -486.19269 0 7400 -486.1927 -486.1927 4.1413352 4.3127936 6.4432888 1.6679232 -486.1927 0 7500 -486.1927 -486.1927 0.20913475 0.60511797 0.17789475 -0.15560849 -486.1927 0 7600 -486.1927 -486.1927 -0.00093045232 0.016895582 -0.02237164 0.0026847011 -486.1927 0 7700 -486.1927 -486.1927 -5.5397818e-05 -0.0017779011 0.0016003238 1.1383864e-05 -486.1927 0 7800 -486.1927 -486.1927 8.013997e-07 5.3956777e-05 -6.0937697e-05 9.3851193e-06 -486.1927 0 7900 -486.1927 -486.1927 6.496367e-09 1.8304992e-07 1.0926512e-07 -2.7282593e-07 -486.1927 0 7948 -486.1927 -486.1927 -1.7115053e-07 -4.2210106e-07 -7.0436317e-07 6.1301263e-07 -486.1927 0 Loop time of 14.8307 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.191804196 -486.192703913 -486.192703913 Force two-norm initial, final = 0.873495 8.19842e-10 Force max component initial, final = 0.582248 5.59624e-10 Final line search alpha, max atom move = 1 5.59624e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.788 | 12.788 | 12.788 | 0.0 | 86.23 Neigh | 0.48121 | 0.48121 | 0.48121 | 0.0 | 3.24 Comm | 0.40082 | 0.40082 | 0.40082 | 0.0 | 2.70 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 1.158 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 7948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7948 -486.14071 -486.14071 119.77361 -540.39939 367.14408 532.57615 -486.14071 0 8000 -486.14132 -486.14132 -0.43347578 -3.6474469 -2.0932662 4.4402857 -486.14132 0 8100 -486.14133 -486.14133 0.0065929782 -0.01780838 -0.2236875 0.26127481 -486.14133 0 8200 -486.14133 -486.14133 0.13790878 -0.23793396 0.46164722 0.19001308 -486.14133 0 8300 -486.14133 -486.14133 -0.013503431 -0.071752936 0.026755991 0.0044866526 -486.14133 0 8400 -486.14133 -486.14133 -4.7526253e-06 -2.7737197e-05 1.7103922e-05 -3.6246012e-06 -486.14133 0 8500 -486.14133 -486.14133 -1.7458366e-08 -1.2314653e-07 5.4218035e-08 1.65534e-08 -486.14133 0 8572 -486.14133 -486.14133 3.1215891e-08 1.4246914e-07 -5.5136611e-08 6.3151472e-09 -486.14133 0 Loop time of 12.3025 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.140713122 -486.141333622 -486.141333622 Force two-norm initial, final = 0.683267 1.25563e-10 Force max component initial, final = 0.429432 1.13243e-10 Final line search alpha, max atom move = 1 1.13243e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 89.06 Neigh | 0.32117 | 0.32117 | 0.32117 | 0.0 | 2.61 Comm | 0.3404 | 0.3404 | 0.3404 | 0.0 | 2.77 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.6823 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8572 -486.10651 -486.10651 75.901815 -357.00624 253.61118 331.1005 -486.10651 0 8600 -486.10676 -486.10676 5.0417498 29.153033 4.0069782 -18.034761 -486.10676 0 8700 -486.10678 -486.10678 3.0337898 1.9004872 3.4815939 3.7192885 -486.10678 0 8800 -486.10678 -486.10678 0.10915196 0.43196883 -0.37231865 0.26780569 -486.10678 0 8900 -486.10678 -486.10678 0.056849086 0.2291745 -0.035418803 -0.023208439 -486.10678 0 9000 -486.10678 -486.10678 0.029222552 0.022084376 -0.031446771 0.097030051 -486.10678 0 9100 -486.10678 -486.10678 -3.9999638e-05 -5.5256684e-05 -5.8382595e-05 -6.3596361e-06 -486.10678 0 9200 -486.10678 -486.10678 7.8886451e-07 -6.0286706e-06 -2.7265716e-06 1.1121836e-05 -486.10678 0 9238 -486.10678 -486.10678 -1.2384781e-08 -6.3902602e-09 2.827307e-08 -5.9037152e-08 -486.10678 0 Loop time of 13.2797 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 = -486.106512898 -486.106778977 -486.106778977 Force two-norm initial, final = 0.445548 1.25672e-10 Force max component initial, final = 0.283716 4.69155e-11 Final line search alpha, max atom move = 1 4.69155e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 86.55 Neigh | 0.39457 | 0.39457 | 0.39457 | 0.0 | 2.97 Comm | 0.51702 | 0.51702 | 0.51702 | 0.0 | 3.89 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 0.8722 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 9238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9238 -486.09201 -486.09201 34.131429 -139.25088 102.71297 138.9322 -486.09201 0 9300 -486.09206 -486.09206 -0.03016814 6.5345833 -9.5306596 2.9055719 -486.09206 0 9400 -486.09206 -486.09206 0.21881068 1.2465524 0.22034068 -0.81046102 -486.09206 0 9500 -486.09206 -486.09206 0.005581115 0.25429524 -0.32068306 0.083131163 -486.09206 0 9529 -486.09206 -486.09206 0.0032934901 -0.041972362 -0.087404321 0.13925715 -486.09206 0 Loop time of 5.71008 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.092010811 -486.092062075 -486.092062075 Force two-norm initial, final = 0.180781 0.000146202 Force max component initial, final = 0.110669 0.000110672 Final line search alpha, max atom move = 1 0.000110672 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9926 | 4.9926 | 4.9926 | 0.0 | 87.43 Neigh | 0.11458 | 0.11458 | 0.11458 | 0.0 | 2.01 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 2.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.4592 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9529 -486.09846 -486.09846 -26.605734 64.55424 -67.586117 -76.785325 -486.09846 0 9600 -486.09848 -486.09848 -0.15955128 -5.2629438 2.4516298 2.3326602 -486.09848 0 9700 -486.09848 -486.09848 2.1034413 1.0812016 4.1646793 1.0644432 -486.09848 0 9800 -486.09848 -486.09848 -0.61498333 -0.099977733 0.91068799 -2.6556603 -486.09848 0 9900 -486.09848 -486.09848 0.0047569231 -0.041602223 -0.012042106 0.067915098 -486.09848 0 10000 -486.09848 -486.09848 7.3958741e-05 -6.0509369e-05 -0.00030726347 0.00058964906 -486.09848 0 10100 -486.09848 -486.09848 2.3340155e-08 -3.0091842e-07 4.3418398e-07 -6.324509e-08 -486.09848 0 10161 -486.09848 -486.09848 -1.159842e-10 -5.5736619e-09 1.297179e-08 -7.7460808e-09 -486.09848 0 Loop time of 12.2897 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 = -486.098457552 -486.098479816 -486.098479816 Force two-norm initial, final = 0.0994909 2.83443e-11 Force max component initial, final = 0.0610259 1.03095e-11 Final line search alpha, max atom move = 1 1.03095e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.072 | 11.072 | 11.072 | 0.0 | 90.09 Neigh | 0.18043 | 0.18043 | 0.18043 | 0.0 | 1.47 Comm | 0.26847 | 0.26847 | 0.26847 | 0.0 | 2.18 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.01 Other | | 0.7669 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 10161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10161 -486.12547 -486.12547 -54.212936 306.43572 -208.18609 -260.88843 -486.12547 0 10200 -486.12564 -486.12564 -24.154627 -50.175852 -3.4775637 -18.810465 -486.12564 0 10300 -486.12565 -486.12565 1.2565507 -1.564264 7.3015901 -1.9676741 -486.12565 0 10400 -486.12565 -486.12565 -0.54935819 0.10050717 1.5987808 -3.3473626 -486.12565 0 10500 -486.12565 -486.12565 -0.17609376 0.098052582 -0.12878247 -0.4975514 -486.12565 0 10600 -486.12565 -486.12565 0.09169126 0.021576045 0.13226354 0.12123419 -486.12565 0 10700 -486.12565 -486.12565 -7.0584389e-05 7.5942436e-05 8.7652569e-05 -0.00037534817 -486.12565 0 10800 -486.12565 -486.12565 7.3905719e-05 7.5962524e-05 6.4394705e-05 8.1359929e-05 -486.12565 0 10900 -486.12565 -486.12565 4.3311947e-07 5.8420472e-07 3.5764665e-07 3.5750702e-07 -486.12565 0 11000 -486.12565 -486.12565 1.6539079e-07 1.4453937e-07 1.8907039e-07 1.625626e-07 -486.12565 0 11016 -486.12565 -486.12565 -2.3691096e-09 -1.0746651e-08 3.8258658e-09 -1.8654392e-10 -486.12565 0 Loop time of 16.8059 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.125472693 -486.125647629 -486.125647629 Force two-norm initial, final = 0.367492 1.86928e-11 Force max component initial, final = 0.243539 8.53969e-12 Final line search alpha, max atom move = 1 8.53969e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.779 | 14.779 | 14.779 | 0.0 | 87.94 Neigh | 0.35379 | 0.35379 | 0.35379 | 0.0 | 2.11 Comm | 0.46877 | 0.46877 | 0.46877 | 0.0 | 2.79 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 0.01 Other | | 1.202 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 11016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11016 -486.17084 -486.17084 -73.290032 507.18486 -317.33957 -409.71538 -486.17084 0 11100 -486.1713 -486.1713 -4.534299 -17.011859 3.234754 0.17420835 -486.1713 0 11200 -486.1713 -486.1713 0.73519606 0.12265418 1.9226614 0.16027261 -486.1713 0 11300 -486.1713 -486.1713 -1.2521698 -0.71930952 -1.0758178 -1.9613821 -486.1713 0 11400 -486.1713 -486.1713 -0.011094572 0.012505358 0.014292365 -0.060081438 -486.1713 0 11500 -486.1713 -486.1713 -0.005022353 -0.024653212 -0.0076485465 0.017234699 -486.1713 0 11600 -486.1713 -486.1713 -0.0021200052 -0.0034822114 0.0049835521 -0.0078613563 -486.1713 0 11604 -486.1713 -486.1713 -0.00092982748 -0.0038007017 -0.0016827307 0.0026939499 -486.1713 0 Loop time of 11.6368 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.170843973 -486.171298634 -486.171298634 Force two-norm initial, final = 0.588252 6.80979e-06 Force max component initial, final = 0.403071 3.01984e-06 Final line search alpha, max atom move = 1 3.01984e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.239 | 10.239 | 10.239 | 0.0 | 87.98 Neigh | 0.2472 | 0.2472 | 0.2472 | 0.0 | 2.12 Comm | 0.34881 | 0.34881 | 0.34881 | 0.0 | 3.00 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.19 Other | | 0.7802 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 11604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11604 -486.23008 -486.23008 -131.31029 641.37979 -466.18442 -569.12624 -486.23008 0 11700 -486.23088 -486.23088 -2.276631 0.84404497 -3.8276941 -3.8462439 -486.23088 0 11800 -486.23088 -486.23088 0.81863644 2.5815157 -0.23479106 0.10918466 -486.23088 0 11900 -486.23088 -486.23088 0.20032716 -0.11409255 0.57528717 0.13978685 -486.23088 0 12000 -486.23088 -486.23088 0.011920282 0.0098620453 0.017501256 0.0083975443 -486.23088 0 12100 -486.23088 -486.23088 0.00030794922 -0.00039226011 0.0021572526 -0.00084114483 -486.23088 0 12140 -486.23088 -486.23088 -5.9197697e-05 8.3452003e-05 0.00023080689 -0.00049185198 -486.23088 0 Loop time of 10.7668 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.2300777 -486.230883928 -486.230883928 Force two-norm initial, final = 0.790634 4.38307e-07 Force max component initial, final = 0.509697 3.90898e-07 Final line search alpha, max atom move = 1 3.90898e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4674 | 9.4674 | 9.4674 | 0.0 | 87.93 Neigh | 0.29553 | 0.29553 | 0.29553 | 0.0 | 2.74 Comm | 0.32148 | 0.32148 | 0.32148 | 0.0 | 2.99 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.20 Other | | 0.6605 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12140 -486.29643 -486.29643 -141.65076 806.65442 -630.16555 -601.44116 -486.29643 0 12200 -486.29743 -486.29743 -0.94422989 -2.6052954 -0.24555028 0.018156047 -486.29743 0 12300 -486.29745 -486.29745 0.90248455 0.71991652 0.91152677 1.0760104 -486.29745 0 12400 -486.29745 -486.29745 -0.16950179 -0.44689121 -0.095771176 0.034157008 -486.29745 0 12500 -486.29745 -486.29745 0.029701956 0.044289285 0.012800611 0.032015973 -486.29745 0 12600 -486.29745 -486.29745 -5.178729e-05 -0.00090113374 -0.00051647235 0.0012622442 -486.29745 0 12695 -486.29745 -486.29745 3.5553062e-06 6.413901e-06 3.1557658e-06 1.0962519e-06 -486.29745 0 Loop time of 11.1988 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.296434502 -486.297450704 -486.297450704 Force two-norm initial, final = 0.958593 7.02863e-09 Force max component initial, final = 0.640991 5.09468e-09 Final line search alpha, max atom move = 1 5.09468e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7733 | 9.7733 | 9.7733 | 0.0 | 87.27 Neigh | 0.45686 | 0.45686 | 0.45686 | 0.0 | 4.08 Comm | 0.25038 | 0.25038 | 0.25038 | 0.0 | 2.24 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.01 Other | | 0.7169 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 12695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12695 -486.36106 -486.36106 -141.58896 906.42081 -695.08245 -636.10523 -486.36106 0 12700 -486.36178 -486.36178 -206.90225 -195.42317 -351.04529 -74.238296 -486.36178 0 12800 -486.36212 -486.36212 0.55435626 2.7086247 5.9228639 -6.9684198 -486.36212 0 12900 -486.36212 -486.36212 -0.0057600807 1.0234807 -0.31278453 -0.72797643 -486.36212 0 13000 -486.36212 -486.36212 -0.035625955 -0.78763082 0.25979129 0.42096166 -486.36212 0 13100 -486.36212 -486.36212 -0.13175348 0.0019094503 -0.10595012 -0.29121977 -486.36212 0 13200 -486.36212 -486.36212 -0.00027836595 0.0013894949 -0.005552704 0.0033281113 -486.36212 0 13242 -486.36212 -486.36212 -0.00032729972 -0.00023330535 -0.00033937484 -0.00040921898 -486.36212 0 Loop time of 11.1187 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 = -486.361059076 -486.362120423 -486.362120423 Force two-norm initial, final = 1.05181 4.87595e-07 Force max component initial, final = 0.720211 3.25182e-07 Final line search alpha, max atom move = 1 3.25182e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5425 | 9.5425 | 9.5425 | 0.0 | 85.82 Neigh | 0.53576 | 0.53576 | 0.53576 | 0.0 | 4.82 Comm | 0.324 | 0.324 | 0.324 | 0.0 | 2.91 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.7149 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13242 -486.41322 -486.41322 -106.87704 967.53476 -809.92843 -478.23747 -486.41322 0 13300 -486.414 -486.414 4.3785196 10.703009 1.6550038 0.77754632 -486.414 0 13400 -486.41402 -486.41402 -0.51356481 -0.91117888 -0.69803857 0.068523037 -486.41402 0 13500 -486.41402 -486.41402 -0.15644146 -0.19629677 -0.10369217 -0.16933545 -486.41402 0 13600 -486.41402 -486.41402 -0.0020787136 0.011598432 -0.02698262 0.0091480465 -486.41402 0 13700 -486.41402 -486.41402 -1.2060518e-07 1.5308665e-06 -1.9249884e-06 3.2306337e-08 -486.41402 0 13794 -486.41402 -486.41402 -1.1776677e-08 -1.3584816e-09 -2.1901622e-08 -1.2069928e-08 -486.41402 0 Loop time of 11.0738 on 1 procs for 552 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.413223716 -486.414017016 -486.414017016 Force two-norm initial, final = 1.08023 2.1835e-11 Force max component initial, final = 0.768709 1.74055e-11 Final line search alpha, max atom move = 1 1.74055e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8409 | 9.8409 | 9.8409 | 0.0 | 88.87 Neigh | 0.28196 | 0.28196 | 0.28196 | 0.0 | 2.55 Comm | 0.2204 | 0.2204 | 0.2204 | 0.0 | 1.99 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.01 Other | | 0.729 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 13794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13794 -486.44107 -486.44107 -81.011214 920.3295 -869.00326 -294.35988 -486.44107 0 13800 -486.44145 -486.44145 -34.943881 24.57312 -72.603076 -56.801686 -486.44145 0 13900 -486.44152 -486.44152 -2.6331477 -1.9626654 -2.1803011 -3.7564766 -486.44152 0 14000 -486.44153 -486.44153 -1.3956125 -1.0364738 -0.95472835 -2.1956354 -486.44153 0 14100 -486.44153 -486.44153 -0.51253054 -1.1178763 -0.65162469 0.23190935 -486.44153 0 14200 -486.44153 -486.44153 -0.2385929 -1.1130029 0.15809849 0.23912573 -486.44153 0 14300 -486.44153 -486.44153 -0.15831266 -0.18849745 0.11838333 -0.40482386 -486.44153 0 14400 -486.44153 -486.44153 -0.0044626592 -0.013402317 0.01459122 -0.014576881 -486.44153 0 14481 -486.44153 -486.44153 0.0078626958 0.0061518456 0.012315162 0.0051210803 -486.44153 0 Loop time of 13.5855 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.44107323 -486.441527625 -486.441527625 Force two-norm initial, final = 1.03513 1.32653e-05 Force max component initial, final = 0.731162 9.78687e-06 Final line search alpha, max atom move = 1 9.78687e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.174 | 12.174 | 12.174 | 0.0 | 89.61 Neigh | 0.24448 | 0.24448 | 0.24448 | 0.0 | 1.80 Comm | 0.40203 | 0.40203 | 0.40203 | 0.0 | 2.96 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.01 Other | | 0.7632 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43486 ave 43486 max 43486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43486 Ave neighs/atom = 374.879 Neighbor list builds = 26 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 : 14481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14481 -486.43307 -486.43307 17.602446 864.56636 -890.95297 79.193943 -486.43307 0 14500 -486.43336 -486.43336 6.6425736 0.92148828 22.460435 -3.454202 -486.43336 0 14600 -486.43337 -486.43337 -1.3335033 -0.36362048 -3.6216688 -0.015220756 -486.43337 0 14700 -486.43337 -486.43337 2.0461122 1.6253777 1.6907828 2.822176 -486.43337 0 14800 -486.43337 -486.43337 -0.65196708 0.76752568 -1.4766573 -1.2467696 -486.43337 0 14900 -486.43337 -486.43337 -0.056596433 -0.048523835 0.0049806574 -0.12624612 -486.43337 0 15000 -486.43337 -486.43337 -0.055993674 -0.031623978 -0.10482306 -0.031533987 -486.43337 0 15100 -486.43337 -486.43337 -0.00089696527 -0.00096896029 -0.00057152132 -0.0011504142 -486.43337 0 15200 -486.43337 -486.43337 -5.4821743e-06 6.5359251e-05 6.6214616e-05 -0.00014802039 -486.43337 0 15300 -486.43337 -486.43337 -2.7060495e-08 -1.5233766e-08 -1.5702855e-08 -5.0244865e-08 -486.43337 0 15329 -486.43337 -486.43337 -2.4371921e-09 1.4562325e-10 -3.721205e-09 -3.7359945e-09 -486.43337 0 Loop time of 16.5245 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.433074659 -486.43336894 -486.43336894 Force two-norm initial, final = 0.988957 1.04311e-11 Force max component initial, final = 0.707792 2.96792e-12 Final line search alpha, max atom move = 1 2.96792e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.859 | 14.859 | 14.859 | 0.0 | 89.92 Neigh | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.84 Comm | 0.42656 | 0.42656 | 0.42656 | 0.0 | 2.58 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.11 Other | | 1.081 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 15329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15329 -486.3804 -486.3804 101.8118 686.54846 -877.68373 496.57068 -486.3804 0 15400 -486.38118 -486.38118 -1.4885582 -4.8511776 -3.4753131 3.8608161 -486.38118 0 15500 -486.38119 -486.38119 -4.4896565 -7.879905 0.64414664 -6.2332111 -486.38119 0 15600 -486.38119 -486.38119 -0.33293861 -0.37462913 -0.13894416 -0.48524255 -486.38119 0 15700 -486.38119 -486.38119 -0.073504128 -0.027923642 -0.0229392 -0.16964954 -486.38119 0 15800 -486.38119 -486.38119 0.00079851013 0.00090414328 0.00063552609 0.00085586101 -486.38119 0 15900 -486.38119 -486.38119 1.8953705e-05 1.7669714e-05 1.8727659e-05 2.0463742e-05 -486.38119 0 16000 -486.38119 -486.38119 -5.9687753e-09 -9.3275442e-09 -1.6555011e-08 7.976229e-09 -486.38119 0 16071 -486.38119 -486.38119 -1.1346541e-09 1.1187174e-09 -7.673276e-10 -3.7553519e-09 -486.38119 0 Loop time of 14.7396 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.380396922 -486.381188353 -486.381188353 Force two-norm initial, final = 0.979364 5.51005e-12 Force max component initial, final = 0.697257 2.98312e-12 Final line search alpha, max atom move = 1 2.98312e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 88.87 Neigh | 0.37571 | 0.37571 | 0.37571 | 0.0 | 2.55 Comm | 0.3547 | 0.3547 | 0.3547 | 0.0 | 2.41 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 0.908 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 16071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16071 -486.27952 -486.27952 234.19893 507.75791 -811.72891 1006.5678 -486.27952 0 16100 -486.28165 -486.28165 -33.143832 -36.308417 -94.19428 31.071202 -486.28165 0 16200 -486.28185 -486.28185 -5.4220836 -7.1792936 -3.3668094 -5.7201476 -486.28185 0 16300 -486.28185 -486.28185 -1.9345398 -5.7209441 -1.3679398 1.2852645 -486.28185 0 16400 -486.28185 -486.28185 -0.30626535 0.027850445 -0.21213397 -0.73451253 -486.28185 0 16500 -486.28185 -486.28185 -0.050589156 0.34792094 -0.59938762 0.099699215 -486.28185 0 16600 -486.28185 -486.28185 0.0030605722 0.006222539 -0.0019731587 0.0049323363 -486.28185 0 16700 -486.28185 -486.28185 3.1154769e-05 6.2033116e-05 6.4285342e-05 -3.2854152e-05 -486.28185 0 16800 -486.28185 -486.28185 8.1267167e-07 4.8379379e-07 1.11116e-06 8.430612e-07 -486.28185 0 16900 -486.28185 -486.28185 -2.4560231e-09 -9.5740898e-09 -7.2406219e-09 9.4466425e-09 -486.28185 0 16992 -486.28185 -486.28185 -1.5540176e-09 -5.7147791e-10 -2.682691e-09 -1.407884e-09 -486.28185 0 Loop time of 18.2864 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.279520012 -486.281850485 -486.281850485 Force two-norm initial, final = 1.13612 7.01218e-12 Force max component initial, final = 0.79969 2.13225e-12 Final line search alpha, max atom move = 1 2.13225e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.395 | 16.395 | 16.395 | 0.0 | 89.66 Neigh | 0.36738 | 0.36738 | 0.36738 | 0.0 | 2.01 Comm | 0.49728 | 0.49728 | 0.49728 | 0.0 | 2.72 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.12 Other | | 1.003 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 16992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16992 -486.13254 -486.13254 340.96136 278.9862 -733.5986 1477.4965 -486.13254 0 17000 -486.13581 -486.13581 -407.65046 -916.79716 -478.27601 172.12178 -486.13581 0 17100 -486.13719 -486.13719 14.369696 29.103281 30.271423 -16.265616 -486.13719 0 17200 -486.1372 -486.1372 0.072923297 -0.69048409 -0.61269223 1.5219462 -486.1372 0 17300 -486.13721 -486.13721 -1.1055555 -1.6850619 -0.97310822 -0.65849635 -486.13721 0 17400 -486.13721 -486.13721 -0.18240639 -0.2786874 -0.19165992 -0.076871858 -486.13721 0 17500 -486.13721 -486.13721 0.051147737 0.060093174 0.15520376 -0.061853719 -486.13721 0 17600 -486.13721 -486.13721 -0.035613366 0.075307471 0.019352173 -0.20149974 -486.13721 0 17674 -486.13721 -486.13721 -0.007362011 0.0048808492 -0.00012292181 -0.02684396 -486.13721 0 Loop time of 13.9891 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13253505 -486.137205774 -486.137205774 Force two-norm initial, final = 1.38685 2.20664e-05 Force max component initial, final = 1.17398 2.13254e-05 Final line search alpha, max atom move = 1 2.13254e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 85.99 Neigh | 0.85942 | 0.85942 | 0.85942 | 0.0 | 6.14 Comm | 0.36727 | 0.36727 | 0.36727 | 0.0 | 2.63 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.7311 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 17674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17674 -485.94717 -485.94717 434.48439 25.038217 -627.62333 1906.0383 -485.94717 0 17700 -485.95374 -485.95374 -2.482978 -178.09522 -38.050853 208.69714 -485.95374 0 17800 -485.95459 -485.95459 -10.451189 0.52074706 -34.971036 3.0967231 -485.95459 0 17900 -485.95461 -485.95461 17.401565 6.8425247 18.668147 26.694023 -485.95461 0 18000 -485.95461 -485.95461 -0.41624054 -2.1375386 0.54592351 0.34289343 -485.95461 0 18100 -485.95461 -485.95461 0.0025237104 -0.079227014 0.02782513 0.058973016 -485.95461 0 18200 -485.95461 -485.95461 0.081968439 0.21655655 0.028488877 0.00085988409 -485.95461 0 18300 -485.95461 -485.95461 0.0034661188 0.0065695435 -0.0024857656 0.0063145785 -485.95461 0 18400 -485.95461 -485.95461 2.4832594e-06 0.00018219686 -0.00021184386 3.7096776e-05 -485.95461 0 18500 -485.95461 -485.95461 -2.0004536e-08 -1.4616519e-08 -4.5261107e-08 -1.3598064e-10 -485.95461 0 18600 -485.95461 -485.95461 -1.2833395e-08 -1.7719196e-08 -1.1818486e-08 -8.962503e-09 -485.95461 0 18612 -485.95461 -485.95461 5.284572e-09 7.067913e-10 1.188948e-09 1.3957977e-08 -485.95461 0 Loop time of 19.0851 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.947167909 -485.954608716 -485.954608716 Force two-norm initial, final = 1.67323 1.14105e-11 Force max component initial, final = 1.51477 1.10902e-11 Final line search alpha, max atom move = 1 1.10902e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.741 | 16.741 | 16.741 | 0.0 | 87.72 Neigh | 0.85263 | 0.85263 | 0.85263 | 0.0 | 4.47 Comm | 0.402 | 0.402 | 0.402 | 0.0 | 2.11 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.01 Other | | 1.086 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 111 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 : 18612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18612 -485.73472 -485.73472 499.54931 -209.58645 -524.64615 2232.8805 -485.73472 0 18700 -485.74446 -485.74446 43.834838 79.117453 47.648086 4.7389768 -485.74446 0 18800 -485.74454 -485.74454 0.48036767 -1.5656753 7.43463 -4.4278516 -485.74454 0 18900 -485.74455 -485.74455 1.327491 1.0690384 1.7240467 1.1893878 -485.74455 0 19000 -485.74455 -485.74455 -0.043957914 -0.59702451 -0.24392506 0.70907583 -485.74455 0 19100 -485.74455 -485.74455 -0.0037868874 -0.018379411 0.022912435 -0.015893686 -485.74455 0 19200 -485.74455 -485.74455 0.00043683702 0.00025818963 0.00058685043 0.000465471 -485.74455 0 19300 -485.74455 -485.74455 -1.5786895e-06 -2.2356208e-06 -9.8198523e-07 -1.5184623e-06 -485.74455 0 19400 -485.74455 -485.74455 -8.610585e-09 6.1256625e-08 1.1066584e-07 -1.9775422e-07 -485.74455 0 19500 -485.74455 -485.74455 -5.5222065e-09 1.805313e-09 -3.788736e-09 -1.4583197e-08 -485.74455 0 19578 -485.74455 -485.74455 5.1661706e-09 1.0139221e-08 9.9843199e-09 -4.6250287e-09 -485.74455 0 Loop time of 19.2758 on 1 procs for 966 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.734719465 -485.744545139 -485.744545139 Force two-norm initial, final = 1.92309 1.22959e-11 Force max component initial, final = 1.77495 8.06335e-12 Final line search alpha, max atom move = 1 8.06335e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.083 | 17.083 | 17.083 | 0.0 | 88.62 Neigh | 0.4778 | 0.4778 | 0.4778 | 0.0 | 2.48 Comm | 0.43672 | 0.43672 | 0.43672 | 0.0 | 2.27 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0021245 | 0.0021245 | 0.0021245 | 0.0 | 0.01 Other | | 1.276 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 19578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19578 -485.50801 -485.50801 497.35426 -448.7455 -446.59382 2387.4021 -485.50801 0 19600 -485.51815 -485.51815 -57.399876 -50.643854 -51.04145 -70.514324 -485.51815 0 19700 -485.51914 -485.51914 -6.7822838 -12.956037 -14.861528 7.4707132 -485.51914 0 19800 -485.51915 -485.51915 -3.0759729 -6.8051044 4.0531733 -6.4759876 -485.51915 0 19900 -485.51915 -485.51915 0.21272924 -0.25699036 0.01634729 0.87883077 -485.51915 0 20000 -485.51915 -485.51915 0.0068077201 0.014109683 0.025777551 -0.019464074 -485.51915 0 20100 -485.51915 -485.51915 0.01318348 0.0065014903 0.012507207 0.020541743 -485.51915 0 20200 -485.51915 -485.51915 0.00014217269 0.00038469424 -0.00026161531 0.00030343914 -485.51915 0 20300 -485.51915 -485.51915 4.2216747e-05 4.2057855e-05 4.2774452e-05 4.1817933e-05 -485.51915 0 20357 -485.51915 -485.51915 1.0741159e-08 -1.186444e-09 -4.6715203e-09 3.8081441e-08 -485.51915 0 Loop time of 15.6214 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.508010278 -485.519151922 -485.519151922 Force two-norm initial, final = 2.0642 7.40351e-11 Force max component initial, final = 1.89834 3.02729e-11 Final line search alpha, max atom move = 1 3.02729e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 87.90 Neigh | 0.69272 | 0.69272 | 0.69272 | 0.0 | 4.43 Comm | 0.22214 | 0.22214 | 0.22214 | 0.0 | 1.42 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 0.9728 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20357 -485.27854 -485.27854 518.55155 -564.38779 -357.53447 2477.5769 -485.27854 0 20400 -485.28951 -485.28951 -8.1320225 105.66532 4.9949534 -135.05634 -485.28951 0 20500 -485.29012 -485.29012 -4.9397062 1.1224058 -19.24909 3.3075662 -485.29012 0 20600 -485.29012 -485.29012 1.0925858 -0.57452676 4.116925 -0.26464078 -485.29012 0 20700 -485.29012 -485.29012 -0.25193384 -0.45841121 -0.040104375 -0.25728594 -485.29012 0 20800 -485.29012 -485.29012 -0.037434963 -0.059203612 -0.070506187 0.017404909 -485.29012 0 20900 -485.29012 -485.29012 -0.011724876 0.015167536 -0.06830562 0.017963456 -485.29012 0 21000 -485.29012 -485.29012 -0.0060764006 0.0039445658 -0.029086711 0.0069129434 -485.29012 0 21100 -485.29012 -485.29012 -0.00021555069 -0.00070816703 -0.00068951908 0.00075103403 -485.29012 0 21200 -485.29012 -485.29012 -7.7699201e-08 -4.9543167e-07 -2.3652781e-07 4.9886188e-07 -485.29012 0 21300 -485.29012 -485.29012 -6.2428339e-08 -5.3271898e-08 -7.8917574e-08 -5.5095545e-08 -485.29012 0 21362 -485.29012 -485.29012 -1.2618364e-08 -1.1717182e-08 -1.9602609e-08 -6.5353017e-09 -485.29012 0 Loop time of 20.0869 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.278536147 -485.290123245 -485.290123245 Force two-norm initial, final = 2.1426 2.29139e-11 Force max component initial, final = 1.97065 1.55968e-11 Final line search alpha, max atom move = 1 1.55968e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 86.23 Neigh | 0.86334 | 0.86334 | 0.86334 | 0.0 | 4.30 Comm | 0.51929 | 0.51929 | 0.51929 | 0.0 | 2.59 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.01 Other | | 1.38 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 93 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 : 21362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21362 -485.05649 -485.05649 500.62003 -659.88293 -287.46071 2449.2037 -485.05649 0 21400 -485.06682 -485.06682 -13.068076 27.302819 22.393914 -88.90096 -485.06682 0 21500 -485.06747 -485.06747 -5.3715333 -8.2875068 -11.857697 4.0306041 -485.06747 0 21600 -485.06747 -485.06747 -2.7290656 -0.096712942 -10.033989 1.9435047 -485.06747 0 21700 -485.06747 -485.06747 0.24910429 -0.47150794 0.87805597 0.34076483 -485.06747 0 21800 -485.06747 -485.06747 -0.032880963 -0.034292332 -0.022758952 -0.041591606 -485.06747 0 21900 -485.06747 -485.06747 -0.00014119758 -0.00018917932 -0.00027779213 4.3378709e-05 -485.06747 0 22000 -485.06747 -485.06747 -1.7697916e-06 -1.020399e-06 -3.4851574e-06 -8.0381831e-07 -485.06747 0 22100 -485.06747 -485.06747 7.5294438e-09 2.7781583e-08 -2.9139925e-08 2.3946674e-08 -485.06747 0 22157 -485.06747 -485.06747 1.3104327e-10 4.5471408e-09 -1.7991588e-08 1.3837577e-08 -485.06747 0 Loop time of 15.9774 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 = -485.056485711 -485.067474016 -485.067474016 Force two-norm initial, final = 2.12866 2.2407e-11 Force max component initial, final = 1.94872 1.43193e-11 Final line search alpha, max atom move = 1 1.43193e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.897 | 13.897 | 13.897 | 0.0 | 86.98 Neigh | 0.55052 | 0.55052 | 0.55052 | 0.0 | 3.45 Comm | 0.51839 | 0.51839 | 0.51839 | 0.0 | 3.24 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.14 Other | | 0.9889 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 22157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22157 -484.84949 -484.84949 488.68558 -677.64444 -193.04869 2336.7499 -484.84949 0 22200 -484.85876 -484.85876 -89.969486 -116.02516 -133.59444 -20.28885 -484.85876 0 22300 -484.85919 -484.85919 -17.079115 -41.741103 -5.2091725 -4.2870704 -484.85919 0 22400 -484.85919 -484.85919 -1.2348628 -1.3512687 -2.9175065 0.56418674 -484.85919 0 22500 -484.85919 -484.85919 -0.067976621 0.52052611 -0.69816396 -0.026292015 -484.85919 0 22600 -484.85919 -484.85919 0.0081862679 0.0071333901 0.0078788798 0.0095465337 -484.85919 0 22622 -484.85919 -484.85919 -0.0002686982 0.0020132223 -0.0066483211 0.0038290042 -484.85919 0 Loop time of 9.66414 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.849494126 -484.859194756 -484.859194756 Force two-norm initial, final = 2.03264 6.40806e-06 Force max component initial, final = 1.85986 5.29294e-06 Final line search alpha, max atom move = 1 5.29294e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2592 | 8.2592 | 8.2592 | 0.0 | 85.46 Neigh | 0.68384 | 0.68384 | 0.68384 | 0.0 | 7.08 Comm | 0.22633 | 0.22633 | 0.22633 | 0.0 | 2.34 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.01 Other | | 0.4935 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 22622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22622 -484.66382 -484.66382 444.02738 -655.82661 -140.67147 2128.5802 -484.66382 0 22700 -484.67164 -484.67164 -24.793743 43.235604 -48.199711 -69.417123 -484.67164 0 22800 -484.67171 -484.67171 -0.81532656 -2.8600854 -0.47287954 0.8869853 -484.67171 0 22900 -484.67172 -484.67172 -0.17841106 0.060516042 0.068360032 -0.66410926 -484.67172 0 23000 -484.67172 -484.67172 -0.020273055 -0.031765154 -0.0098911955 -0.019162817 -484.67172 0 23100 -484.67172 -484.67172 1.2612178e-05 -9.2306122e-05 0.00026053522 -0.00013039257 -484.67172 0 23200 -484.67172 -484.67172 -2.6395448e-08 -1.8196241e-07 -1.915904e-07 2.9436646e-07 -484.67172 0 23300 -484.67172 -484.67172 -2.4668755e-09 9.9842191e-09 1.1146849e-08 -2.8531694e-08 -484.67172 0 23380 -484.67172 -484.67172 1.8062093e-09 -2.6805806e-09 7.4335148e-09 6.6569384e-10 -484.67172 0 Loop time of 15.0958 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.663823006 -484.671715285 -484.671715285 Force two-norm initial, final = 1.85696 6.80336e-12 Force max component initial, final = 1.69474 5.91985e-12 Final line search alpha, max atom move = 1 5.91985e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 89.09 Neigh | 0.39892 | 0.39892 | 0.39892 | 0.0 | 2.64 Comm | 0.32093 | 0.32093 | 0.32093 | 0.0 | 2.13 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.01 Other | | 0.9247 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 23380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23380 -484.50364 -484.50364 363.38674 -620.56077 -132.19136 1842.9124 -484.50364 0 23400 -484.5088 -484.5088 -3.7691919 -82.973026 -3.3352305 75.000681 -484.5088 0 23500 -484.5095 -484.5095 -1.0981388 -0.57244072 3.7390315 -6.4610071 -484.5095 0 23600 -484.50951 -484.50951 1.1147407 -0.80120585 3.6749966 0.47043148 -484.50951 0 23700 -484.50951 -484.50951 0.95445858 0.26808178 1.6950969 0.90019711 -484.50951 0 23800 -484.50951 -484.50951 0.2635127 0.11073369 0.62234876 0.057455643 -484.50951 0 23900 -484.50951 -484.50951 0.0068606062 0.007831771 0.0046722745 0.008077773 -484.50951 0 24000 -484.50951 -484.50951 -6.7398521e-07 -1.9591261e-05 -3.1472715e-05 4.904202e-05 -484.50951 0 24100 -484.50951 -484.50951 -2.7423809e-08 7.0388334e-08 -1.3801867e-07 -1.4641085e-08 -484.50951 0 24200 -484.50951 -484.50951 -6.2458984e-09 -7.4966685e-08 3.8681929e-08 1.7547062e-08 -484.50951 0 24228 -484.50951 -484.50951 -1.738867e-08 4.6204002e-09 -1.8680038e-08 -3.8106373e-08 -484.50951 0 Loop time of 16.9997 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.503644057 -484.509508608 -484.509508608 Force two-norm initial, final = 1.62046 3.56672e-11 Force max component initial, final = 1.46775 3.03456e-11 Final line search alpha, max atom move = 1 3.03456e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 87.58 Neigh | 0.68815 | 0.68815 | 0.68815 | 0.0 | 4.05 Comm | 0.44065 | 0.44065 | 0.44065 | 0.0 | 2.59 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 0.9802 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 81 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 : 24228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24228 -484.37189 -484.37189 298.41484 -534.36645 -98.189671 1527.8006 -484.37189 0 24300 -484.37579 -484.37579 42.789677 43.616138 55.873887 28.879006 -484.37579 0 24400 -484.37588 -484.37588 -4.299194 -4.4487257 0.619073 -9.0679294 -484.37588 0 24500 -484.37588 -484.37588 0.95254494 -0.15354383 4.9204485 -1.9092699 -484.37588 0 24600 -484.37589 -484.37589 -0.088218834 -0.17029281 0.012798503 -0.1071622 -484.37589 0 24700 -484.37589 -484.37589 0.0038377607 0.0028594863 0.0045884241 0.0040653717 -484.37589 0 24800 -484.37589 -484.37589 -3.9836913e-05 -7.2494328e-05 -5.7150811e-06 -4.1301331e-05 -484.37589 0 24900 -484.37589 -484.37589 -4.3326355e-06 -2.8260471e-06 -5.8374404e-06 -4.3344191e-06 -484.37589 0 24940 -484.37589 -484.37589 -1.6571205e-06 -1.6033723e-06 -2.5038591e-06 -8.6413014e-07 -484.37589 0 Loop time of 14.4797 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.371894076 -484.375885404 -484.375885404 Force two-norm initial, final = 1.34723 2.51846e-09 Force max component initial, final = 1.2171 1.995e-09 Final line search alpha, max atom move = 1 1.995e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.375 | 12.375 | 12.375 | 0.0 | 85.46 Neigh | 0.70386 | 0.70386 | 0.70386 | 0.0 | 4.86 Comm | 0.43964 | 0.43964 | 0.43964 | 0.0 | 3.04 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 0.9596 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24940 -484.27048 -484.27048 236.59072 -408.23099 -65.217104 1183.2203 -484.27048 0 25000 -484.2728 -484.2728 12.004968 19.806077 -39.809986 56.018812 -484.2728 0 25100 -484.27288 -484.27288 -1.8515957 -15.164271 10.087724 -0.47824011 -484.27288 0 25200 -484.27288 -484.27288 -0.78836296 -3.1981853 -1.29298 2.1260764 -484.27288 0 25300 -484.27288 -484.27288 3.0660109 3.6556948 3.3868428 2.1554952 -484.27288 0 25400 -484.27288 -484.27288 -0.3374913 -0.3473095 -0.37340254 -0.29176185 -484.27288 0 25500 -484.27288 -484.27288 -0.00020611603 -0.0019993336 0.0016156679 -0.00023468241 -484.27288 0 25600 -484.27288 -484.27288 0.00078879669 0.0011873979 0.00040281694 0.00077617521 -484.27288 0 25700 -484.27288 -484.27288 -8.4747318e-07 -8.7167672e-07 -8.4725899e-07 -8.2348381e-07 -484.27288 0 25800 -484.27288 -484.27288 1.795463e-08 3.2088476e-08 2.7943851e-08 -6.1684369e-09 -484.27288 0 25846 -484.27288 -484.27288 2.7328973e-09 1.0780457e-09 4.7365479e-09 2.3840982e-09 -484.27288 0 Loop time of 18.3289 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.270475365 -484.27287977 -484.27287977 Force two-norm initial, final = 1.04125 5.25871e-12 Force max component initial, final = 0.942808 3.77468e-12 Final line search alpha, max atom move = 1 3.77468e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.826 | 15.826 | 15.826 | 0.0 | 86.34 Neigh | 0.9217 | 0.9217 | 0.9217 | 0.0 | 5.03 Comm | 0.55345 | 0.55345 | 0.55345 | 0.0 | 3.02 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.11 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.01 Other | | 1.005 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 106 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 : 25846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25846 -484.20096 -484.20096 178.25257 -267.68705 -40.926185 843.37094 -484.20096 0 25900 -484.20209 -484.20209 -10.576996 -38.983521 6.4646186 0.78791565 -484.20209 0 26000 -484.20212 -484.20212 2.1256845 1.6925851 2.4220327 2.2624357 -484.20212 0 26100 -484.20212 -484.20212 0.38953353 0.38798527 0.06330664 0.71730867 -484.20212 0 26200 -484.20212 -484.20212 4.0902646e-05 -0.021029563 0.0060133818 0.015138889 -484.20212 0 26300 -484.20212 -484.20212 -0.0064242412 -0.0086753949 -0.033607128 0.023009799 -484.20212 0 26400 -484.20212 -484.20212 -4.3620809e-05 -2.3925463e-05 9.7791283e-06 -0.00011671609 -484.20212 0 26500 -484.20212 -484.20212 -4.3497177e-07 2.9927058e-06 -1.658354e-06 -2.6392671e-06 -484.20212 0 26600 -484.20212 -484.20212 6.5142842e-10 -1.2274519e-08 2.5391044e-08 -1.1162241e-08 -484.20212 0 26604 -484.20212 -484.20212 9.6018688e-09 -4.2806003e-10 1.7395067e-08 1.1838599e-08 -484.20212 0 Loop time of 14.9034 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.200955288 -484.202120682 -484.202120682 Force two-norm initial, final = 0.734806 1.72176e-11 Force max component initial, final = 0.672133 1.38646e-11 Final line search alpha, max atom move = 1 1.38646e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 87.53 Neigh | 0.37973 | 0.37973 | 0.37973 | 0.0 | 2.55 Comm | 0.49897 | 0.49897 | 0.49897 | 0.0 | 3.35 Output | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.14 Modify | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.15 Other | | 0.9367 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26604 -484.16382 -484.16382 111.00931 -126.90764 -20.377448 480.313 -484.16382 0 26700 -484.16419 -484.16419 15.203896 23.094888 20.168215 2.3485844 -484.16419 0 26800 -484.16419 -484.16419 -0.034851985 0.081643984 -0.20653681 0.020336873 -484.16419 0 26900 -484.16419 -484.16419 -0.0045463908 -0.031064891 0.12246201 -0.10503629 -484.16419 0 26971 -484.16419 -484.16419 -1.3835912e-05 0.0018359791 -0.0019302801 5.2793188e-05 -484.16419 0 Loop time of 7.28636 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 = -484.163820218 -484.164194683 -484.164194683 Force two-norm initial, final = 0.411858 4.29956e-06 Force max component initial, final = 0.382841 1.53866e-06 Final line search alpha, max atom move = 1 1.53866e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4736 | 6.4736 | 6.4736 | 0.0 | 88.85 Neigh | 0.30325 | 0.30325 | 0.30325 | 0.0 | 4.16 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 1.57 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.29 Other | | 0.3737 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26971 -484.15948 -484.15948 10.618905 -17.940525 -3.9226757 53.719917 -484.15948 0 27000 -484.1595 -484.1595 0.042081794 -0.11078558 -2.9910122 3.2280432 -484.1595 0 27100 -484.1595 -484.1595 -2.430227 -0.36425429 -3.292831 -3.6335957 -484.1595 0 27200 -484.1595 -484.1595 -0.29366366 -0.35930782 -0.39851865 -0.1231645 -484.1595 0 27300 -484.1595 -484.1595 -0.00084144023 -0.0065058835 0.0029954464 0.00098611644 -484.1595 0 27400 -484.1595 -484.1595 1.5994226e-06 1.6037187e-06 1.5586689e-06 1.6358802e-06 -484.1595 0 27500 -484.1595 -484.1595 5.7331468e-08 1.9251958e-07 -9.9734927e-08 7.9209752e-08 -484.1595 0 27600 -484.1595 -484.1595 -1.3627222e-09 -8.5986259e-09 5.9667726e-09 -1.4563132e-09 -484.1595 0 27647 -484.1595 -484.1595 8.7165828e-09 5.0199196e-09 1.2933074e-08 8.1967542e-09 -484.1595 0 Loop time of 13.0504 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 = -484.159480682 -484.159504792 -484.159504792 Force two-norm initial, final = 0.0539823 1.33439e-11 Force max component initial, final = 0.0428218 1.03094e-11 Final line search alpha, max atom move = 1 1.03094e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.773 | 11.773 | 11.773 | 0.0 | 90.21 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.85 Comm | 0.33027 | 0.33027 | 0.33027 | 0.0 | 2.53 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.01 Other | | 0.8347 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 27647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27647 -484.18765 -484.18765 -63.481963 116.70654 13.928717 -321.08114 -484.18765 0 27700 -484.18784 -484.18784 -16.756055 -35.436998 -12.12672 -2.7044479 -484.18784 0 27800 -484.18785 -484.18785 1.8904396 6.8812915 -8.0559653 6.8459926 -484.18785 0 27900 -484.18785 -484.18785 -1.2435629 -4.4402616 1.2351169 -0.52554411 -484.18785 0 28000 -484.18785 -484.18785 -0.24808825 1.246162 0.86909835 -2.8595251 -484.18785 0 28100 -484.18785 -484.18785 -0.012364905 0.12049502 -0.025245421 -0.13234432 -484.18785 0 28200 -484.18785 -484.18785 -0.00080316393 -0.012073873 0.0077321517 0.0019322295 -484.18785 0 28245 -484.18785 -484.18785 0.00012293131 -0.00082471673 0.0010585785 0.00013493215 -484.18785 0 Loop time of 11.8261 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 = -484.187654375 -484.187852026 -484.187852026 Force two-norm initial, final = 0.285024 1.42883e-06 Force max component initial, final = 0.255946 8.43802e-07 Final line search alpha, max atom move = 1 8.43802e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 87.92 Neigh | 0.4607 | 0.4607 | 0.4607 | 0.0 | 3.90 Comm | 0.327 | 0.327 | 0.327 | 0.0 | 2.77 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.15 Other | | 0.6228 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 28245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28245 -484.24824 -484.24824 -160.70966 233.24538 16.808503 -732.18285 -484.24824 0 28300 -484.24908 -484.24908 -10.246746 64.138321 -40.99647 -53.88209 -484.24908 0 28400 -484.24914 -484.24914 -0.53779684 -5.1052124 7.5334114 -4.0415895 -484.24914 0 28500 -484.24914 -484.24914 -2.2773535 -2.5034778 -0.1692073 -4.1593753 -484.24914 0 28600 -484.24914 -484.24914 0.31536856 0.24567611 0.30415586 0.39627372 -484.24914 0 28700 -484.24914 -484.24914 -0.051852805 0.10584895 0.19155808 -0.45296544 -484.24914 0 28800 -484.24914 -484.24914 -0.0015765236 -0.0032331531 2.0985533e-05 -0.0015174033 -484.24914 0 28900 -484.24914 -484.24914 -0.00017609165 -0.00017922408 -0.00017314782 -0.00017590305 -484.24914 0 29000 -484.24914 -484.24914 2.6028893e-07 4.6133229e-06 -7.4527049e-06 3.6202488e-06 -484.24914 0 29100 -484.24914 -484.24914 -2.1459759e-08 -6.7386047e-08 3.6213005e-08 -3.3206235e-08 -484.24914 0 29147 -484.24914 -484.24914 3.1504938e-09 1.7141068e-08 1.1681108e-09 -8.8576971e-09 -484.24914 0 Loop time of 17.8919 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.248243284 -484.249139164 -484.249139164 Force two-norm initial, final = 0.636617 1.58869e-11 Force max component initial, final = 0.583621 1.36606e-11 Final line search alpha, max atom move = 1 1.36606e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.186 | 15.186 | 15.186 | 0.0 | 84.88 Neigh | 0.71005 | 0.71005 | 0.71005 | 0.0 | 3.97 Comm | 0.4557 | 0.4557 | 0.4557 | 0.0 | 2.55 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.01 Other | | 1.538 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 29147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29147 -484.34078 -484.34078 -230.93173 338.5927 42.617862 -1074.0058 -484.34078 0 29200 -484.34263 -484.34263 -2.938039 -33.844402 15.519714 9.510571 -484.34263 0 29300 -484.34276 -484.34276 2.2957563 3.1467421 0.57423071 3.166296 -484.34276 0 29400 -484.34276 -484.34276 -0.08294048 6.4414739 -0.91454566 -5.7757497 -484.34276 0 29500 -484.34276 -484.34276 0.094889873 0.13233021 0.18410174 -0.03176233 -484.34276 0 29552 -484.34276 -484.34276 0.0018314544 0.033017874 -0.035451686 0.0079281748 -484.34276 0 Loop time of 8.4916 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.34077613 -484.342757578 -484.342757578 Force two-norm initial, final = 0.934877 4.4598e-05 Force max component initial, final = 0.855984 2.82513e-05 Final line search alpha, max atom move = 1 2.82513e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0973 | 7.0973 | 7.0973 | 0.0 | 83.58 Neigh | 0.74365 | 0.74365 | 0.74365 | 0.0 | 8.76 Comm | 0.18084 | 0.18084 | 0.18084 | 0.0 | 2.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.4687 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 29552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29552 -484.46438 -484.46438 -281.86463 462.79429 76.709352 -1385.0975 -484.46438 0 29600 -484.46755 -484.46755 -11.383743 -7.3468269 -143.25688 116.45248 -484.46755 0 29700 -484.4678 -484.4678 3.7731927 13.760974 -4.5913345 2.1499384 -484.4678 0 29800 -484.46781 -484.46781 1.8583921 -0.23583242 4.4435496 1.3674593 -484.46781 0 29900 -484.46781 -484.46781 2.9064781 1.2705175 6.3433538 1.105563 -484.46781 0 30000 -484.46781 -484.46781 0.3285264 0.14370196 0.42584528 0.41603194 -484.46781 0 30100 -484.46781 -484.46781 -0.0064272231 -0.029648203 -0.015486576 0.025853109 -484.46781 0 30200 -484.46781 -484.46781 -0.0080005033 -0.012413258 0.0073926539 -0.018980906 -484.46781 0 30300 -484.46781 -484.46781 0.0048275385 0.004878052 0.0052146498 0.0043899139 -484.46781 0 30400 -484.46781 -484.46781 1.1343486e-06 1.0452779e-05 5.3730111e-06 -1.2422745e-05 -484.46781 0 30500 -484.46781 -484.46781 2.433634e-08 -5.9052108e-08 -6.2454094e-08 1.9451522e-07 -484.46781 0 30577 -484.46781 -484.46781 1.1930214e-08 1.7258815e-09 1.8032006e-08 1.6032754e-08 -484.46781 0 Loop time of 20.4199 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.464380545 -484.467813427 -484.467813427 Force two-norm initial, final = 1.21376 2.03468e-11 Force max component initial, final = 1.10373 1.43666e-11 Final line search alpha, max atom move = 1 1.43666e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.735 | 17.735 | 17.735 | 0.0 | 86.85 Neigh | 0.72152 | 0.72152 | 0.72152 | 0.0 | 3.53 Comm | 0.48557 | 0.48557 | 0.48557 | 0.0 | 2.38 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0022206 | 0.0022206 | 0.0022206 | 0.0 | 0.01 Other | | 1.476 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 104 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 : 30577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30577 -484.61732 -484.61732 -335.10959 565.58179 101.783 -1672.6936 -484.61732 0 30600 -484.62165 -484.62165 -168.43125 -350.99027 -254.25073 99.947234 -484.62165 0 30700 -484.62242 -484.62242 -7.5222085 -13.037011 6.4580692 -15.987684 -484.62242 0 30800 -484.62246 -484.62246 3.7318917 0.37098902 10.992242 -0.16755559 -484.62246 0 30900 -484.62246 -484.62246 0.082359795 -0.028118466 0.5714018 -0.29620395 -484.62246 0 31000 -484.62246 -484.62246 0.0019632025 0.0012288749 0.0030055985 0.0016551341 -484.62246 0 31100 -484.62246 -484.62246 1.706203e-06 -7.141679e-06 4.4542898e-06 7.8059982e-06 -484.62246 0 31200 -484.62246 -484.62246 4.0744404e-08 -2.7558163e-08 -6.856749e-08 2.1835886e-07 -484.62246 0 31300 -484.62246 -484.62246 -2.7712964e-08 -6.2310678e-08 1.7149027e-08 -3.7977243e-08 -484.62246 0 31400 -484.62246 -484.62246 9.4950675e-10 5.483065e-09 3.0380934e-09 -5.6726381e-09 -484.62246 0 31406 -484.62246 -484.62246 3.7870518e-09 4.6863392e-09 9.0275415e-10 5.772062e-09 -484.62246 0 Loop time of 16.5186 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.6173191 -484.622458258 -484.622458258 Force two-norm initial, final = 1.46877 6.53927e-12 Force max component initial, final = 1.3326 4.59895e-12 Final line search alpha, max atom move = 1 4.59895e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.38 | 14.38 | 14.38 | 0.0 | 87.05 Neigh | 0.59145 | 0.59145 | 0.59145 | 0.0 | 3.58 Comm | 0.47505 | 0.47505 | 0.47505 | 0.0 | 2.88 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.01 Other | | 1.07 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 80 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 : 31406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31406 -484.79656 -484.79656 -395.3398 606.79067 133.33204 -1926.1421 -484.79656 0 31500 -484.80341 -484.80341 48.447409 28.751379 64.640202 51.950646 -484.80341 0 31600 -484.80354 -484.80354 1.4563594 1.4239168 1.0328075 1.912354 -484.80354 0 31700 -484.80355 -484.80355 -0.073917566 -0.0099084822 -0.046915571 -0.16492865 -484.80355 0 31800 -484.80355 -484.80355 -0.0010875802 0.02064335 0.050200988 -0.074107078 -484.80355 0 31834 -484.80355 -484.80355 -0.00065918546 -0.0033353308 -0.0057619248 0.0071196992 -484.80355 0 Loop time of 8.96088 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.796560498 -484.803545057 -484.803545057 Force two-norm initial, final = 1.68227 2.58471e-05 Force max component initial, final = 1.53411 5.67132e-06 Final line search alpha, max atom move = 1 5.67132e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4286 | 7.4286 | 7.4286 | 0.0 | 82.90 Neigh | 0.64246 | 0.64246 | 0.64246 | 0.0 | 7.17 Comm | 0.29309 | 0.29309 | 0.29309 | 0.0 | 3.27 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.021353 | 0.021353 | 0.021353 | 0.0 | 0.24 Other | | 0.5752 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 90 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 : 31834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31834 -484.99828 -484.99828 -433.53404 628.06062 188.52054 -2117.1833 -484.99828 0 31900 -485.00662 -485.00662 22.553641 19.955499 52.34109 -4.6356664 -485.00662 0 32000 -485.00696 -485.00696 5.5542851 -3.5572143 -9.9166724 30.136742 -485.00696 0 32100 -485.00696 -485.00696 -2.5596117 -1.8034756 -4.2610479 -1.6143114 -485.00696 0 32200 -485.00696 -485.00696 -3.23309 -1.1014822 -5.264484 -3.3333038 -485.00696 0 32300 -485.00696 -485.00696 0.0017820861 0.078274443 -0.08383079 0.010902605 -485.00696 0 32400 -485.00696 -485.00696 -0.033058173 0.29421457 -0.26416429 -0.12922479 -485.00696 0 32500 -485.00696 -485.00696 -0.0031635324 0.001152423 -0.0078842747 -0.0027587454 -485.00696 0 32600 -485.00696 -485.00696 -2.5362305e-05 -5.2505981e-05 -4.4333442e-05 2.0752506e-05 -485.00696 0 32700 -485.00696 -485.00696 1.0429322e-08 1.7177361e-08 -6.9764206e-09 2.1087025e-08 -485.00696 0 32800 -485.00696 -485.00696 1.3702747e-08 -1.279731e-08 -3.5032452e-08 8.8938003e-08 -485.00696 0 32859 -485.00696 -485.00696 -9.6626749e-09 7.4776728e-09 -2.8162752e-08 -8.3029449e-09 -485.00696 0 Loop time of 20.6074 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.998276732 -485.006960425 -485.006960425 Force two-norm initial, final = 1.84427 2.76052e-11 Force max component initial, final = 1.68576 2.24181e-11 Final line search alpha, max atom move = 1 2.24181e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.606 | 17.606 | 17.606 | 0.0 | 85.44 Neigh | 0.8426 | 0.8426 | 0.8426 | 0.0 | 4.09 Comm | 0.49102 | 0.49102 | 0.49102 | 0.0 | 2.38 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.022738 | 0.022738 | 0.022738 | 0.0 | 0.11 Other | | 1.644 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 110 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 : 32859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32859 -485.21725 -485.21725 -472.55663 601.18543 244.49024 -2263.3456 -485.21725 0 32900 -485.22676 -485.22676 1.8611985 26.037908 -22.916882 2.4625691 -485.22676 0 33000 -485.22737 -485.22737 -2.5725387 -3.1431936 -1.8253193 -2.7491031 -485.22737 0 33100 -485.22738 -485.22738 0.90465577 0.30994025 0.68569377 1.7183333 -485.22738 0 33200 -485.22738 -485.22738 0.0055492743 0.029473004 -0.0075094977 -0.005315683 -485.22738 0 33300 -485.22738 -485.22738 -8.3282061e-06 -3.0644499e-06 -2.6356714e-05 4.4365453e-06 -485.22738 0 33400 -485.22738 -485.22738 4.9449845e-09 3.939928e-07 -1.3866799e-07 -2.4048985e-07 -485.22738 0 33500 -485.22738 -485.22738 -8.4929168e-09 9.7885322e-09 -3.4804477e-08 -4.628058e-10 -485.22738 0 33592 -485.22738 -485.22738 -1.5208726e-09 -2.1505937e-09 -1.4508763e-09 -9.6114785e-10 -485.22738 0 Loop time of 14.66 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.217248438 -485.227375214 -485.227375214 Force two-norm initial, final = 1.96035 2.95991e-12 Force max component initial, final = 1.80156 1.71083e-12 Final line search alpha, max atom move = 1 1.71083e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.541 | 12.541 | 12.541 | 0.0 | 85.55 Neigh | 0.74383 | 0.74383 | 0.74383 | 0.0 | 5.07 Comm | 0.44256 | 0.44256 | 0.44256 | 0.0 | 3.02 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.14 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.15 Other | | 0.8894 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 33592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33592 -485.44634 -485.44634 -479.772 540.90568 312.39524 -2292.6169 -485.44634 0 33600 -485.45365 -485.45365 -14.214095 -366.93653 600.73622 -276.44198 -485.45365 0 33700 -485.45704 -485.45704 90.187706 36.150631 82.059493 152.35299 -485.45704 0 33800 -485.45717 -485.45717 3.6380072 2.1960443 6.4015771 2.3164003 -485.45717 0 33900 -485.45718 -485.45718 0.23615412 -0.65062925 -1.0237747 2.3828663 -485.45718 0 34000 -485.45718 -485.45718 0.19526528 0.34993848 0.78146327 -0.54560589 -485.45718 0 34100 -485.45718 -485.45718 0.03106765 -0.053120765 0.56025785 -0.41393414 -485.45718 0 34200 -485.45718 -485.45718 -0.024130112 -0.099867141 -0.035053774 0.062530578 -485.45718 0 34300 -485.45718 -485.45718 4.9028784e-05 -0.0038488067 -0.0044044346 0.0084003277 -485.45718 0 34318 -485.45718 -485.45718 0.010916658 0.032023429 -0.0168369 0.017563446 -485.45718 0 Loop time of 14.8547 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 = -485.446342533 -485.457176793 -485.457176793 Force two-norm initial, final = 1.98164 3.51744e-05 Force max component initial, final = 1.82424 2.54666e-05 Final line search alpha, max atom move = 1 2.54666e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.633 | 12.633 | 12.633 | 0.0 | 85.05 Neigh | 0.81819 | 0.81819 | 0.81819 | 0.0 | 5.51 Comm | 0.47481 | 0.47481 | 0.47481 | 0.0 | 3.20 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.01 Other | | 0.9266 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 112 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 : 34318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34318 -485.67561 -485.67561 -474.13347 428.96218 393.2935 -2244.6561 -485.67561 0 34400 -485.68624 -485.68624 -191.7685 -139.48611 -210.68518 -225.13419 -485.68624 0 34500 -485.68632 -485.68632 -6.3885524 -8.7815838 -8.7653409 -1.6187325 -485.68632 0 34600 -485.68632 -485.68632 -1.1231639 -3.8364779 -0.45282787 0.91981404 -485.68632 0 34700 -485.68632 -485.68632 0.037004383 0.086959551 -0.020240817 0.044294415 -485.68632 0 34800 -485.68632 -485.68632 0.0025061956 -0.0077748858 -0.00099702065 0.016290493 -485.68632 0 34900 -485.68632 -485.68632 0.0035006068 0.018926677 -0.0042736336 -0.004151223 -485.68632 0 35000 -485.68632 -485.68632 0.0014337563 0.0017271624 0.00018483197 0.0023892745 -485.68632 0 35100 -485.68632 -485.68632 1.3942555e-07 -1.402986e-08 1.1238799e-07 3.1991851e-07 -485.68632 0 35145 -485.68632 -485.68632 -6.9924592e-09 -1.1327768e-08 -7.6427754e-09 -2.0068345e-09 -485.68632 0 Loop time of 16.5187 on 1 procs for 827 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 = -485.675605279 -485.686323211 -485.686323211 Force two-norm initial, final = 1.93587 2.19975e-11 Force max component initial, final = 1.78548 9.00571e-12 Final line search alpha, max atom move = 1 9.00571e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 87.81 Neigh | 0.6225 | 0.6225 | 0.6225 | 0.0 | 3.77 Comm | 0.27539 | 0.27539 | 0.27539 | 0.0 | 1.67 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 0.01 Other | | 1.113 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 35145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35145 -485.89338 -485.89338 -440.6526 281.4261 486.09997 -2089.4839 -485.89338 0 35200 -485.90258 -485.90258 98.705755 204.36019 238.56722 -146.81014 -485.90258 0 35300 -485.90297 -485.90297 -1.4890283 -2.0641751 -0.86830516 -1.5346047 -485.90297 0 35400 -485.90297 -485.90297 1.3534565 -2.7556471 5.4587955 1.3572213 -485.90297 0 35500 -485.90297 -485.90297 0.71668119 0.9419883 0.5669598 0.64109548 -485.90297 0 35600 -485.90297 -485.90297 -0.016716888 -0.029180765 -0.065689639 0.044719742 -485.90297 0 35680 -485.90297 -485.90297 -0.00071396633 -0.00029125329 -0.00029068887 -0.0015599568 -485.90297 0 Loop time of 11.1126 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.893383979 -485.902969506 -485.902969506 Force two-norm initial, final = 1.80745 2.07781e-06 Force max component initial, final = 1.66152 1.24076e-06 Final line search alpha, max atom move = 1 1.24076e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3868 | 9.3868 | 9.3868 | 0.0 | 84.47 Neigh | 0.7167 | 0.7167 | 0.7167 | 0.0 | 6.45 Comm | 0.43793 | 0.43793 | 0.43793 | 0.0 | 3.94 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.01 Other | | 0.5697 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 106 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 : 35680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35680 -486.08762 -486.08762 -413.85331 52.615564 579.41058 -1873.5861 -486.08762 0 35700 -486.09429 -486.09429 17.939337 175.39953 -362.75139 241.16987 -486.09429 0 35800 -486.09532 -486.09532 -6.2466705 -11.338794 -5.9251145 -1.476103 -486.09532 0 35900 -486.09533 -486.09533 -0.90929122 -1.1139087 -1.2238713 -0.39009359 -486.09533 0 36000 -486.09533 -486.09533 -0.29177838 -0.096088505 -0.25940075 -0.5198459 -486.09533 0 36100 -486.09533 -486.09533 -0.039249111 -0.055690039 0.084921058 -0.14697835 -486.09533 0 36200 -486.09533 -486.09533 -0.0059094577 0.0047924346 -0.006875038 -0.01564577 -486.09533 0 36300 -486.09533 -486.09533 -5.1309728e-05 -7.6642279e-05 -4.7157647e-05 -3.0129259e-05 -486.09533 0 36400 -486.09533 -486.09533 -2.6633671e-06 1.9457611e-06 -2.5654083e-06 -7.370454e-06 -486.09533 0 36402 -486.09533 -486.09533 -1.2205567e-06 -1.2107859e-06 -2.8123276e-06 3.6144328e-07 -486.09533 0 Loop time of 14.3644 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.087622155 -486.095328506 -486.095328506 Force two-norm initial, final = 1.63537 2.50647e-09 Force max component initial, final = 1.48941 2.23475e-09 Final line search alpha, max atom move = 1 2.23475e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 86.71 Neigh | 0.66484 | 0.66484 | 0.66484 | 0.0 | 4.63 Comm | 0.30248 | 0.30248 | 0.30248 | 0.0 | 2.11 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.14 Modify | 0.022031 | 0.022031 | 0.022031 | 0.0 | 0.15 Other | | 0.8984 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 36402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36402 -486.24673 -486.24673 -349.14169 -204.32738 678.8035 -1521.9012 -486.24673 0 36500 -486.25192 -486.25192 30.441901 56.186114 26.159006 8.980583 -486.25192 0 36600 -486.25195 -486.25195 2.781585 9.2513219 1.655217 -2.5617839 -486.25195 0 36700 -486.25195 -486.25195 0.17410463 -2.0881745 1.8031692 0.80731919 -486.25195 0 36800 -486.25195 -486.25195 -0.030092682 -0.052371559 -0.015551694 -0.022354793 -486.25195 0 36900 -486.25195 -486.25195 0.001485981 0.002129002 0.001058958 0.0012699831 -486.25195 0 37000 -486.25195 -486.25195 -7.1239343e-06 -2.914533e-05 -1.3430682e-05 2.1204209e-05 -486.25195 0 37100 -486.25195 -486.25195 -2.5050756e-07 -4.3816006e-07 5.4253377e-07 -8.5589638e-07 -486.25195 0 37200 -486.25195 -486.25195 2.2426558e-08 1.2561372e-08 3.7837585e-08 1.6880715e-08 -486.25195 0 37300 -486.25195 -486.25195 2.3336579e-09 2.1334904e-09 3.4495506e-09 1.4179328e-09 -486.25195 0 37400 -486.25195 -486.25195 -7.1696327e-09 -1.525992e-08 -6.040575e-09 -2.084035e-10 -486.25195 0 Loop time of 19.719 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.246733187 -486.251954996 -486.251954996 Force two-norm initial, final = 1.39371 1.3336e-11 Force max component initial, final = 1.20953 1.21257e-11 Final line search alpha, max atom move = 1 1.21257e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 86.57 Neigh | 0.6464 | 0.6464 | 0.6464 | 0.0 | 3.28 Comm | 0.59855 | 0.59855 | 0.59855 | 0.0 | 3.04 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.01 Other | | 1.4 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 37400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37400 -486.36209 -486.36209 -221.48958 -389.79781 778.26663 -1052.9375 -486.36209 0 37500 -486.3648 -486.3648 -5.332866 34.234054 -70.741992 20.50934 -486.3648 0 37600 -486.36483 -486.36483 0.33659305 2.5382774 2.1137964 -3.6422947 -486.36483 0 37700 -486.36483 -486.36483 -0.27123395 -0.14019826 -0.19404417 -0.47945942 -486.36483 0 37800 -486.36483 -486.36483 -0.19937839 -0.23365191 -0.12395829 -0.24052496 -486.36483 0 37855 -486.36483 -486.36483 0.0076752455 -0.0073556322 0.020908947 0.0094724216 -486.36483 0 Loop time of 9.35121 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.362094369 -486.364826374 -486.364826374 Force two-norm initial, final = 1.1236 1.95819e-05 Force max component initial, final = 0.836653 1.6607e-05 Final line search alpha, max atom move = 1 1.6607e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7253 | 7.7253 | 7.7253 | 0.0 | 82.61 Neigh | 0.68448 | 0.68448 | 0.68448 | 0.0 | 7.32 Comm | 0.32263 | 0.32263 | 0.32263 | 0.0 | 3.45 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.6177 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 37855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37855 -486.42923 -486.42923 -118.02831 -602.31889 851.41172 -603.17777 -486.42923 0 37900 -486.43024 -486.43024 -3.4790671 3.0434713 -15.124712 1.6440397 -486.43024 0 38000 -486.43029 -486.43029 0.12944931 0.7177801 -0.72666013 0.39722794 -486.43029 0 38100 -486.43029 -486.43029 0.2303935 -0.11663207 -0.48864176 1.2964543 -486.43029 0 38200 -486.43029 -486.43029 0.043858585 -0.25935041 0.0013998898 0.38952627 -486.43029 0 38300 -486.43029 -486.43029 -0.1256606 -0.14696499 -0.25202492 0.022008105 -486.43029 0 38400 -486.43029 -486.43029 -0.0027150383 -0.0020202443 -0.008906551 0.0027816802 -486.43029 0 38500 -486.43029 -486.43029 -0.00042202673 -0.0009547479 -0.0013993291 0.0010879968 -486.43029 0 38517 -486.43029 -486.43029 0.0013390084 0.0027190555 0.00057463105 0.00072333855 -486.43029 0 Loop time of 13.1885 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.429228948 -486.430291829 -486.430291829 Force two-norm initial, final = 0.972133 2.35483e-06 Force max component initial, final = 0.676437 2.16064e-06 Final line search alpha, max atom move = 1 2.16064e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 88.06 Neigh | 0.37309 | 0.37309 | 0.37309 | 0.0 | 2.83 Comm | 0.321 | 0.321 | 0.321 | 0.0 | 2.43 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.01 Other | | 0.8786 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 38517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38517 -486.4499 -486.4499 -40.889288 -827.98055 889.7757 -184.46301 -486.4499 0 38600 -486.45025 -486.45025 2.2505655 7.0687061 2.6314915 -2.9485011 -486.45025 0 38700 -486.45025 -486.45025 0.68321983 0.46347988 0.26207773 1.3241019 -486.45025 0 38800 -486.45025 -486.45025 0.27142702 1.3375584 0.38041222 -0.90368956 -486.45025 0 38900 -486.45025 -486.45025 0.075031397 0.10244084 0.055467653 0.067185699 -486.45025 0 39000 -486.45025 -486.45025 -0.0059591637 -0.011150704 -0.0036462336 -0.0030805539 -486.45025 0 39100 -486.45025 -486.45025 -2.9355331e-06 -6.4896979e-06 1.1059094e-05 -1.3375995e-05 -486.45025 0 39188 -486.45025 -486.45025 -3.010355e-08 -3.4471309e-08 2.7485035e-08 -8.3324375e-08 -486.45025 0 Loop time of 12.9678 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.449895831 -486.450248046 -486.450248046 Force two-norm initial, final = 0.97845 9.37531e-11 Force max component initial, final = 0.706871 6.61979e-11 Final line search alpha, max atom move = 1 6.61979e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.452 | 11.452 | 11.452 | 0.0 | 88.31 Neigh | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.15 Comm | 0.34568 | 0.34568 | 0.34568 | 0.0 | 2.67 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 1.018 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 39188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39188 -486.44361 -486.44361 13.950047 -0.87975815 -19.374349 62.104246 -486.44361 0 39200 -486.44361 -486.44361 1.3422815 20.887672 -10.280161 -6.5806666 -486.44361 0 39300 -486.44362 -486.44362 -0.087966877 -0.046649773 -0.080766304 -0.13648455 -486.44362 0 39400 -486.44362 -486.44362 0.0024293853 0.013332712 -0.0039075556 -0.0021370004 -486.44362 0 39426 -486.44362 -486.44362 0.0018721755 0.0010721002 0.0013593794 0.0031850468 -486.44362 0 Loop time of 4.61589 on 1 procs for 238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.443607195 -486.443616281 -486.443616281 Force two-norm initial, final = 0.054444 4.87078e-06 Force max component initial, final = 0.0493368 2.53024e-06 Final line search alpha, max atom move = 1 2.53024e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1408 | 4.1408 | 4.1408 | 0.0 | 89.71 Neigh | 0.072307 | 0.072307 | 0.072307 | 0.0 | 1.57 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 3.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.01 Other | | 0.2475 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 39426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39426 -486.42326 -486.42326 42.875739 -944.78156 883.15601 190.25276 -486.42326 0 39500 -486.42364 -486.42364 -2.4791116 -4.3913632 -1.598966 -1.4470055 -486.42364 0 39600 -486.42364 -486.42364 -0.77834032 -0.68973148 -1.2734206 -0.3718689 -486.42364 0 39700 -486.42364 -486.42364 -0.80592101 -0.2719401 -0.79691572 -1.3489072 -486.42364 0 39800 -486.42364 -486.42364 -0.5198951 -0.81052053 -0.10005866 -0.64910612 -486.42364 0 39900 -486.42364 -486.42364 -0.0047074327 -0.00095737237 -0.0079641217 -0.0052008041 -486.42364 0 40000 -486.42364 -486.42364 -0.00031959992 -0.00032475802 -0.00012515615 -0.0005088856 -486.42364 0 40084 -486.42364 -486.42364 -3.8728671e-06 5.4379839e-06 -5.5234763e-06 -1.1533109e-05 -486.42364 0 Loop time of 12.581 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 = -486.423264165 -486.42363703 -486.42363703 Force two-norm initial, final = 1.04008 1.47252e-08 Force max component initial, final = 0.750559 9.16193e-09 Final line search alpha, max atom move = 1 9.16193e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 92.11 Neigh | 0.093788 | 0.093788 | 0.093788 | 0.0 | 0.75 Comm | 0.16835 | 0.16835 | 0.16835 | 0.0 | 1.34 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 0.7293 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 40084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40084 -486.37516 -486.37516 98.386463 -993.88091 836.66389 452.37641 -486.37516 0 40100 -486.37582 -486.37582 -2.6320348 19.629617 -62.895491 35.369769 -486.37582 0 40200 -486.37589 -486.37589 -2.1986792 -1.0964903 -3.3897704 -2.109777 -486.37589 0 40300 -486.37589 -486.37589 -0.080402244 -0.1537433 -0.14356282 0.056099391 -486.37589 0 40400 -486.37589 -486.37589 -0.03618275 -0.16315691 -0.005887012 0.06049567 -486.37589 0 40500 -486.37589 -486.37589 0.0090022171 -0.018319744 -0.031738013 0.077064408 -486.37589 0 40600 -486.37589 -486.37589 4.0175086e-05 0.00011224021 0.00047450073 -0.00046621568 -486.37589 0 40700 -486.37589 -486.37589 2.367921e-06 7.0530387e-06 -2.766005e-06 2.8167292e-06 -486.37589 0 40800 -486.37589 -486.37589 -5.5018099e-09 -3.9505608e-09 -5.0014538e-09 -7.5534152e-09 -486.37589 0 40900 -486.37589 -486.37589 -3.8316455e-09 -4.6296974e-09 -5.9022092e-09 -9.6302984e-10 -486.37589 0 40921 -486.37589 -486.37589 2.0284747e-09 4.7509936e-10 1.591413e-09 4.0189118e-09 -486.37589 0 Loop time of 16.179 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 = -486.375155431 -486.375889559 -486.375889559 Force two-norm initial, final = 1.10002 5.10438e-12 Force max component initial, final = 0.789582 3.19258e-12 Final line search alpha, max atom move = 1 3.19258e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.849 | 14.849 | 14.849 | 0.0 | 91.78 Neigh | 0.34554 | 0.34554 | 0.34554 | 0.0 | 2.14 Comm | 0.26227 | 0.26227 | 0.26227 | 0.0 | 1.62 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.13 Modify | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.01 Other | | 0.6991 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40921 -486.3111 -486.3111 129.38646 -964.07111 751.1412 601.08927 -486.3111 0 41000 -486.31213 -486.31213 -1.8705604 -2.5841584 -1.4027376 -1.6247852 -486.31213 0 41100 -486.31214 -486.31214 -0.33197256 -3.5646709 -0.75173715 3.3204904 -486.31214 0 41200 -486.31214 -486.31214 -0.038501197 -0.010208105 0.030225969 -0.13552145 -486.31214 0 41300 -486.31214 -486.31214 0.023323271 0.021932419 0.029342555 0.01869484 -486.31214 0 41389 -486.31214 -486.31214 -1.0874651e-05 -7.418787e-05 9.8781097e-05 -5.721718e-05 -486.31214 0 Loop time of 9.34037 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.311101889 -486.312137629 -486.312137629 Force two-norm initial, final = 1.09468 1.39642e-07 Force max component initial, final = 0.76594 7.84632e-08 Final line search alpha, max atom move = 1 7.84632e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1053 | 8.1053 | 8.1053 | 0.0 | 86.78 Neigh | 0.44522 | 0.44522 | 0.44522 | 0.0 | 4.77 Comm | 0.13609 | 0.13609 | 0.13609 | 0.0 | 1.46 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.017353 | 0.017353 | 0.017353 | 0.0 | 0.19 Other | | 0.6362 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 45 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 : 41389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41389 -486.24259 -486.24259 144.03794 -861.69721 625.32654 668.48447 -486.24259 0 41400 -486.24348 -486.24348 -37.956054 -214.30785 -70.244045 170.68373 -486.24348 0 41500 -486.24371 -486.24371 3.0265637 -6.8001241 8.6229271 7.256888 -486.24371 0 41600 -486.24371 -486.24371 1.5217288 2.5941353 0.89761119 1.0734398 -486.24371 0 41700 -486.24371 -486.24371 0.021359782 0.017159891 -0.00094293359 0.04786239 -486.24371 0 41800 -486.24371 -486.24371 -3.4630845e-05 0.0017318134 -0.0018310545 -4.6515074e-06 -486.24371 0 41900 -486.24371 -486.24371 5.4945927e-08 1.7962972e-09 1.2205633e-07 4.098515e-08 -486.24371 0 42000 -486.24371 -486.24371 1.1563498e-09 -1.0954711e-08 7.5937071e-09 6.8300536e-09 -486.24371 0 42073 -486.24371 -486.24371 -1.5293011e-08 -2.093277e-08 2.0061529e-10 -2.5146878e-08 -486.24371 0 Loop time of 13.4427 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.242590571 -486.24370932 -486.24370932 Force two-norm initial, final = 1.01464 2.66816e-11 Force max component initial, final = 0.684654 1.99783e-11 Final line search alpha, max atom move = 1 1.99783e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.839 | 11.839 | 11.839 | 0.0 | 88.07 Neigh | 0.39795 | 0.39795 | 0.39795 | 0.0 | 2.96 Comm | 0.43538 | 0.43538 | 0.43538 | 0.0 | 3.24 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.16 Other | | 0.7484 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 42073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42073 -486.17927 -486.17927 133.50524 -729.45705 524.59462 605.37815 -486.17927 0 42100 -486.18013 -486.18013 10.484012 10.048601 10.168389 11.235046 -486.18013 0 42200 -486.18019 -486.18019 1.3719502 -2.0367654 4.6133067 1.5393092 -486.18019 0 42300 -486.18019 -486.18019 1.0596702 1.2741483 1.0754853 0.82937709 -486.18019 0 42400 -486.18019 -486.18019 -0.075098012 -0.32304841 -0.24856396 0.34631833 -486.18019 0 42500 -486.18019 -486.18019 0.04879148 0.069215961 0.023402323 0.053756157 -486.18019 0 42600 -486.18019 -486.18019 0.022867586 0.014988295 0.027447558 0.026166905 -486.18019 0 42700 -486.18019 -486.18019 0.00045074518 0.002511505 0.0016665172 -0.0028257867 -486.18019 0 42789 -486.18019 -486.18019 4.4459207e-06 0.0014453047 -0.00033378572 -0.0010981812 -486.18019 0 Loop time of 14.1391 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 = -486.179270667 -486.180187904 -486.180187904 Force two-norm initial, final = 0.87673 1.47575e-06 Force max component initial, final = 0.579633 1.14884e-06 Final line search alpha, max atom move = 1 1.14884e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.458 | 12.458 | 12.458 | 0.0 | 88.11 Neigh | 0.358 | 0.358 | 0.358 | 0.0 | 2.53 Comm | 0.46673 | 0.46673 | 0.46673 | 0.0 | 3.30 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.16 Other | | 0.8338 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 42789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42789 -486.12811 -486.12811 124.22029 -537.86024 386.8352 523.6859 -486.12811 0 42800 -486.12859 -486.12859 15.66332 28.294566 42.260082 -23.564687 -486.12859 0 42900 -486.12872 -486.12872 -6.9766044 0.32838595 -3.7403592 -17.51784 -486.12872 0 43000 -486.12873 -486.12873 3.2402739 -0.82967586 4.6100869 5.9404105 -486.12873 0 43100 -486.12873 -486.12873 -1.0088187 2.2645922 -1.7133546 -3.5776936 -486.12873 0 43200 -486.12873 -486.12873 0.075880561 0.46697414 -0.27313289 0.033800431 -486.12873 0 43300 -486.12873 -486.12873 -0.0012956705 -0.013014523 0.0072421822 0.001885329 -486.12873 0 43400 -486.12873 -486.12873 -0.00028262906 -0.00026118404 -0.00025446168 -0.00033224148 -486.12873 0 43500 -486.12873 -486.12873 -1.9526563e-07 -4.1253816e-07 4.0787791e-08 -2.1404653e-07 -486.12873 0 43600 -486.12873 -486.12873 5.2952722e-09 -1.3670022e-08 1.6730529e-08 1.2825309e-08 -486.12873 0 43700 -486.12873 -486.12873 1.8919193e-08 2.5728418e-08 1.0908238e-08 2.0120921e-08 -486.12873 0 43721 -486.12873 -486.12873 2.388081e-09 -2.6392011e-11 4.8196605e-09 2.3709745e-09 -486.12873 0 Loop time of 18.7887 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.128105209 -486.128729286 -486.128729286 Force two-norm initial, final = 0.684646 5.1356e-12 Force max component initial, final = 0.427421 3.82982e-12 Final line search alpha, max atom move = 1 3.82982e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 85.41 Neigh | 0.91714 | 0.91714 | 0.91714 | 0.0 | 4.88 Comm | 0.59616 | 0.59616 | 0.59616 | 0.0 | 3.17 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 0.01 Other | | 1.225 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 43721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43721 -486.09406 -486.09406 67.610186 -354.85134 234.29565 323.38625 -486.09406 0 43800 -486.09431 -486.09431 -5.7402365 -6.9459536 6.9640806 -17.238837 -486.09431 0 43900 -486.09431 -486.09431 -0.63167133 -0.6903694 -0.85513638 -0.34950822 -486.09431 0 44000 -486.09431 -486.09431 0.049165471 0.35959819 -0.15437505 -0.057726721 -486.09431 0 44100 -486.09431 -486.09431 -0.090857103 -0.27523783 -0.066297503 0.068964022 -486.09431 0 44117 -486.09431 -486.09431 -0.026965398 -0.0017931668 -0.077732951 -0.0013700774 -486.09431 0 Loop time of 7.76942 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.094056081 -486.094312699 -486.094312699 Force two-norm initial, final = 0.433872 6.2112e-05 Force max component initial, final = 0.282011 6.17742e-05 Final line search alpha, max atom move = 1 6.17742e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9687 | 6.9687 | 6.9687 | 0.0 | 89.69 Neigh | 0.081886 | 0.081886 | 0.081886 | 0.0 | 1.05 Comm | 0.23717 | 0.23717 | 0.23717 | 0.0 | 3.05 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.01 Other | | 0.4806 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44117 -486.0799 -486.0799 25.270172 -135.88263 77.777289 133.91585 -486.0799 0 44200 -486.07994 -486.07994 -6.7660576 -11.326195 -7.0957943 -1.876183 -486.07994 0 44300 -486.07995 -486.07995 0.050302362 0.054148812 0.12781599 -0.031057711 -486.07995 0 44400 -486.07995 -486.07995 0.25177373 0.016589095 0.69639062 0.042341485 -486.07995 0 44437 -486.07995 -486.07995 -0.0089779824 -0.011537087 -0.0088657944 -0.0065310658 -486.07995 0 Loop time of 6.26686 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.079898021 -486.079945711 -486.079945711 Force two-norm initial, final = 0.16821 1.90414e-05 Force max component initial, final = 0.107994 9.16976e-06 Final line search alpha, max atom move = 1 9.16976e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6565 | 5.6565 | 5.6565 | 0.0 | 90.26 Neigh | 0.080825 | 0.080825 | 0.080825 | 0.0 | 1.29 Comm | 0.12503 | 0.12503 | 0.12503 | 0.0 | 2.00 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.01 Other | | 0.4037 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 44437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44437 -486.0869 -486.0869 -15.740208 78.587388 -50.801022 -75.00699 -486.0869 0 44500 -486.08692 -486.08692 -0.059514866 -0.56810338 3.0051275 -2.6155687 -486.08692 0 44600 -486.08692 -486.08692 0.45385612 1.4120936 1.8881626 -1.9386878 -486.08692 0 44700 -486.08692 -486.08692 1.1954684 0.80371013 0.5785027 2.2041924 -486.08692 0 44800 -486.08692 -486.08692 0.106929 0.89617735 0.17709135 -0.75248171 -486.08692 0 44900 -486.08692 -486.08692 0.0019547743 0.0031457789 0.0023142675 0.00040427658 -486.08692 0 45000 -486.08692 -486.08692 9.1757303e-05 7.3036537e-05 5.6186818e-06 0.00019661669 -486.08692 0 45002 -486.08692 -486.08692 0.00025256828 0.00030786694 0.00086028097 -0.00041044306 -486.08692 0 Loop time of 10.9686 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.086902496 -486.086923964 -486.086923964 Force two-norm initial, final = 0.0987516 8.17354e-07 Force max component initial, final = 0.062459 6.83732e-07 Final line search alpha, max atom move = 1 6.83732e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.063 | 10.063 | 10.063 | 0.0 | 91.75 Neigh | 0.053464 | 0.053464 | 0.053464 | 0.0 | 0.49 Comm | 0.20978 | 0.20978 | 0.20978 | 0.0 | 1.91 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.6405 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 45002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45002 -486.11457 -486.11457 -51.731544 310.79855 -199.79801 -266.19518 -486.11457 0 45100 -486.11476 -486.11476 -1.5807146 1.6928775 -2.6662485 -3.7687728 -486.11476 0 45200 -486.11476 -486.11476 -0.24508164 0.02849306 -1.2962501 0.53251213 -486.11476 0 45300 -486.11476 -486.11476 0.27620088 0.40790149 0.39823654 0.022464617 -486.11476 0 45400 -486.11476 -486.11476 0.041980825 0.10128932 0.015555807 0.0090973484 -486.11476 0 45500 -486.11476 -486.11476 -0.018060532 -0.012889181 -0.031951198 -0.0093412153 -486.11476 0 45600 -486.11476 -486.11476 0.00081472741 -0.0020147255 0.0054000432 -0.00094113546 -486.11476 0 45700 -486.11476 -486.11476 -0.00025794125 -0.00049965808 -0.0011461006 0.00087193496 -486.11476 0 45787 -486.11476 -486.11476 8.1071781e-08 -9.47346e-07 1.1307861e-06 5.9775255e-08 -486.11476 0 Loop time of 15.3103 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.114574024 -486.114757237 -486.114757237 Force two-norm initial, final = 0.369578 1.2427e-09 Force max component initial, final = 0.247011 8.98738e-10 Final line search alpha, max atom move = 1 8.98738e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 90.00 Neigh | 0.10509 | 0.10509 | 0.10509 | 0.0 | 0.69 Comm | 0.38765 | 0.38765 | 0.38765 | 0.0 | 2.53 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.01 Other | | 1.037 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 45787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45787 -486.16059 -486.16059 -90.931822 498.82943 -347.40259 -424.2223 -486.16059 0 45800 -486.16098 -486.16098 7.8142006 -19.808222 106.82316 -63.572334 -486.16098 0 45900 -486.16106 -486.16106 1.0702111 -1.1825471 3.0072924 1.385888 -486.16106 0 46000 -486.16106 -486.16106 0.062351893 0.30144398 0.059834842 -0.17422314 -486.16106 0 46100 -486.16106 -486.16106 0.0043595723 0.0046053441 0.006958619 0.0015147538 -486.16106 0 46200 -486.16106 -486.16106 0.00023448756 0.00028383644 0.00076898297 -0.00034935674 -486.16106 0 46300 -486.16106 -486.16106 7.9890145e-08 6.9653836e-08 9.45685e-08 7.5448099e-08 -486.16106 0 46315 -486.16106 -486.16106 2.141866e-08 3.0610847e-08 3.2841323e-08 8.0381165e-10 -486.16106 0 Loop time of 10.6006 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.160587815 -486.161064051 -486.161064051 Force two-norm initial, final = 0.601336 7.24466e-11 Force max component initial, final = 0.396438 2.6102e-11 Final line search alpha, max atom move = 1 2.6102e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.218 | 9.218 | 9.218 | 0.0 | 86.96 Neigh | 0.38582 | 0.38582 | 0.38582 | 0.0 | 3.64 Comm | 0.30025 | 0.30025 | 0.30025 | 0.0 | 2.83 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.20 Other | | 0.6747 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 46315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46315 -486.22045 -486.22045 -136.50711 646.93631 -484.05656 -572.40107 -486.22045 0 46400 -486.22127 -486.22127 -3.9837295 -11.691568 2.2421547 -2.5017747 -486.22127 0 46500 -486.22128 -486.22128 2.0182589 -0.066655545 2.8818926 3.2395397 -486.22128 0 46600 -486.22128 -486.22128 0.84401797 1.1991534 -0.15944883 1.4923493 -486.22128 0 46700 -486.22128 -486.22128 -0.0074121022 -0.0074711474 -0.0069064863 -0.0078586731 -486.22128 0 46800 -486.22128 -486.22128 -1.3461526e-05 0.00032966709 0.00058984164 -0.0009598933 -486.22128 0 46900 -486.22128 -486.22128 -2.0377243e-07 -1.8370194e-07 -2.9173571e-07 -1.3587965e-07 -486.22128 0 46930 -486.22128 -486.22128 4.2134493e-08 1.218396e-07 -3.5956543e-08 4.0520422e-08 -486.22128 0 Loop time of 12.2124 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.220453336 -486.221277702 -486.221277702 Force two-norm initial, final = 0.802101 1.24281e-10 Force max component initial, final = 0.514117 9.67945e-11 Final line search alpha, max atom move = 1 9.67945e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 88.61 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 2.09 Comm | 0.24503 | 0.24503 | 0.24503 | 0.0 | 2.01 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.8889 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 46930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46930 -486.28754 -486.28754 -122.78074 826.77969 -589.99319 -605.1287 -486.28754 0 47000 -486.28855 -486.28855 3.2860859 5.216844 2.7293151 1.9120988 -486.28855 0 47100 -486.28856 -486.28856 -2.1358515 -0.68005222 -0.95056597 -4.7769362 -486.28856 0 47200 -486.28856 -486.28856 -1.7335597 0.59143971 -4.9466975 -0.84542141 -486.28856 0 47300 -486.28856 -486.28856 0.013411185 0.075498704 -0.29206556 0.25680041 -486.28856 0 47400 -486.28856 -486.28856 -0.11828292 -0.13281881 -0.27877416 0.056744203 -486.28856 0 47500 -486.28856 -486.28856 -0.0064216441 -0.0081287324 -0.00095237422 -0.010183826 -486.28856 0 47600 -486.28856 -486.28856 -0.00032111755 -0.00069387537 0.00044451478 -0.00071399207 -486.28856 0 47700 -486.28856 -486.28856 2.0911976e-07 -1.1216059e-07 6.3866977e-06 -5.6471778e-06 -486.28856 0 47800 -486.28856 -486.28856 3.009129e-08 4.7516975e-08 3.3978652e-08 8.7782434e-09 -486.28856 0 47876 -486.28856 -486.28856 -3.6519296e-08 -7.5997575e-09 -5.2073428e-08 -4.9884701e-08 -486.28856 0 Loop time of 18.6315 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.287538372 -486.288563446 -486.288563446 Force two-norm initial, final = 0.954899 6.27059e-11 Force max component initial, final = 0.656986 4.13855e-11 Final line search alpha, max atom move = 1 4.13855e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.385 | 16.385 | 16.385 | 0.0 | 87.94 Neigh | 0.38489 | 0.38489 | 0.38489 | 0.0 | 2.07 Comm | 0.37927 | 0.37927 | 0.37927 | 0.0 | 2.04 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.01 Other | | 1.48 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 47876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47876 -486.35286 -486.35286 -155.17111 887.04813 -706.58207 -645.9794 -486.35286 0 47900 -486.35381 -486.35381 -8.4784844 12.851185 2.9823466 -41.268985 -486.35381 0 48000 -486.35394 -486.35394 1.2873445 0.50996862 2.6727838 0.67928117 -486.35394 0 48100 -486.35394 -486.35394 0.17942419 0.180801 0.2284697 0.12900187 -486.35394 0 48200 -486.35394 -486.35394 0.16598346 0.56324468 0.067813649 -0.13310795 -486.35394 0 48300 -486.35394 -486.35394 -0.075048101 0.0097979639 -0.15959482 -0.075347444 -486.35394 0 48400 -486.35394 -486.35394 -9.5092892e-07 -6.3053863e-06 3.7610984e-06 -3.0849887e-07 -486.35394 0 48500 -486.35394 -486.35394 -4.4983661e-08 -9.1377649e-08 -1.1058265e-07 6.7009319e-08 -486.35394 0 48511 -486.35394 -486.35394 -2.3335178e-08 7.0930411e-08 -1.2643058e-07 -1.450537e-08 -486.35394 0 Loop time of 12.9704 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.352858379 -486.353943669 -486.353943669 Force two-norm initial, final = 1.05044 1.16301e-10 Force max component initial, final = 0.704827 1.00477e-10 Final line search alpha, max atom move = 1 1.00477e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.264 | 11.264 | 11.264 | 0.0 | 86.85 Neigh | 0.60916 | 0.60916 | 0.60916 | 0.0 | 4.70 Comm | 0.34874 | 0.34874 | 0.34874 | 0.0 | 2.69 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.01 Other | | 0.7466 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 48511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48511 -486.40572 -486.40572 -99.966279 974.08762 -789.85719 -484.12926 -486.40572 0 48600 -486.40652 -486.40652 4.9381327 7.2371819 6.4476949 1.1295212 -486.40652 0 48700 -486.40652 -486.40652 -0.11473609 -1.2501323 0.97424957 -0.06832553 -486.40652 0 48800 -486.40652 -486.40652 -0.10181071 -0.3225867 0.10981981 -0.092665239 -486.40652 0 48900 -486.40652 -486.40652 0.026248624 -0.16670132 -0.14931772 0.39476492 -486.40652 0 49000 -486.40652 -486.40652 -0.0004423226 -0.00084115394 -0.0010183659 0.00053255203 -486.40652 0 49040 -486.40652 -486.40652 -6.6745192e-05 -2.931368e-05 -5.9206302e-05 -0.0001117156 -486.40652 0 Loop time of 10.6276 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.40571676 -486.406519757 -486.406519757 Force two-norm initial, final = 1.07642 1.87673e-07 Force max component initial, final = 0.773919 8.87657e-08 Final line search alpha, max atom move = 1 8.87657e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3799 | 9.3799 | 9.3799 | 0.0 | 88.26 Neigh | 0.30108 | 0.30108 | 0.30108 | 0.0 | 2.83 Comm | 0.26341 | 0.26341 | 0.26341 | 0.0 | 2.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.01 Other | | 0.6818 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 49040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49040 -486.43429 -486.43429 -82.427504 916.74973 -862.39593 -301.63631 -486.43429 0 49100 -486.43474 -486.43474 -10.278985 -9.0788993 -17.862606 -3.8954505 -486.43474 0 49200 -486.43475 -486.43475 0.29966992 -0.27521321 1.457723 -0.28349999 -486.43475 0 49300 -486.43475 -486.43475 -0.23700749 -0.56018012 -0.19876089 0.047918534 -486.43475 0 49400 -486.43475 -486.43475 -0.0098927131 -0.15914188 0.098379342 0.031084401 -486.43475 0 49500 -486.43475 -486.43475 0.052108837 0.066918317 0.042705473 0.046702721 -486.43475 0 49600 -486.43475 -486.43475 0.00033814061 0.00024811075 0.00029226739 0.00047404369 -486.43475 0 49700 -486.43475 -486.43475 0.00012461009 9.4551936e-05 0.00017280801 0.00010647033 -486.43475 0 49800 -486.43475 -486.43475 -4.5542449e-06 -5.4381832e-06 -2.8033807e-06 -5.4211707e-06 -486.43475 0 49853 -486.43475 -486.43475 -8.7439226e-09 6.0893699e-09 -4.9307537e-08 1.69864e-08 -486.43475 0 Loop time of 15.9516 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.434290102 -486.434750748 -486.434750748 Force two-norm initial, final = 1.0311 5.46167e-11 Force max component initial, final = 0.728324 3.9185e-11 Final line search alpha, max atom move = 1 3.9185e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 89.02 Neigh | 0.44048 | 0.44048 | 0.44048 | 0.0 | 2.76 Comm | 0.4637 | 0.4637 | 0.4637 | 0.0 | 2.91 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.13 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 0.8245 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 49853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49853 -486.42701 -486.42701 16.198226 859.92877 -883.54238 72.208283 -486.42701 0 49900 -486.4273 -486.4273 -1.7260448 -3.1126346 -3.9975453 1.9320455 -486.4273 0 50000 -486.4273 -486.4273 4.1203384 7.0214189 0.54236266 4.7972336 -486.4273 0 50100 -486.4273 -486.4273 -1.8754495 -3.7638593 -1.7908808 -0.071608395 -486.4273 0 50200 -486.4273 -486.4273 -0.48947843 -0.21356928 0.10344604 -1.3583121 -486.4273 0 50300 -486.4273 -486.4273 0.13076108 -0.22218691 0.47347683 0.14099332 -486.4273 0 50359 -486.4273 -486.4273 -0.045135535 -0.054380917 -0.037929993 -0.043095694 -486.4273 0 Loop time of 9.96537 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.427011679 -486.427300064 -486.427300064 Force two-norm initial, final = 0.981813 9.39072e-05 Force max component initial, final = 0.70191 4.31867e-05 Final line search alpha, max atom move = 1 4.31867e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7993 | 8.7993 | 8.7993 | 0.0 | 88.30 Neigh | 0.14321 | 0.14321 | 0.14321 | 0.0 | 1.44 Comm | 0.23871 | 0.23871 | 0.23871 | 0.0 | 2.40 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.7828 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 50359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50359 -486.3751 -486.3751 112.33334 688.97307 -862.00084 510.02779 -486.3751 0 50400 -486.37587 -486.37587 9.9410663 53.351975 3.292838 -26.821615 -486.37587 0 50500 -486.3759 -486.3759 6.3010233 4.091892 -13.195107 28.006285 -486.3759 0 50600 -486.3759 -486.3759 0.0028231622 0.038346681 0.0051270079 -0.035004203 -486.3759 0 50700 -486.3759 -486.3759 -0.078509662 -0.024117717 -0.11348403 -0.097927242 -486.3759 0 50800 -486.3759 -486.3759 1.9838958e-07 1.2803177e-06 1.2544189e-06 -1.9395679e-06 -486.3759 0 50900 -486.3759 -486.3759 8.6932835e-09 -1.378179e-08 1.1408081e-08 2.8453559e-08 -486.3759 0 51000 -486.3759 -486.3759 -2.3350192e-09 -4.7999313e-09 -6.0386011e-09 3.8334748e-09 -486.3759 0 51015 -486.3759 -486.3759 1.2677146e-08 6.8864533e-09 1.5117131e-08 1.6027853e-08 -486.3759 0 Loop time of 13.1144 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 = -486.375103203 -486.375897697 -486.375897697 Force two-norm initial, final = 0.975861 1.86492e-11 Force max component initial, final = 0.684803 1.27321e-11 Final line search alpha, max atom move = 1 1.27321e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.573 | 11.573 | 11.573 | 0.0 | 88.24 Neigh | 0.49859 | 0.49859 | 0.49859 | 0.0 | 3.80 Comm | 0.29492 | 0.29492 | 0.29492 | 0.0 | 2.25 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.01 Other | | 0.7465 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 51015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51015 -486.27495 -486.27495 216.61307 483.29111 -812.18365 978.73175 -486.27495 0 51100 -486.27719 -486.27719 7.1552232 20.618091 -1.9579956 2.8055741 -486.27719 0 51200 -486.2772 -486.2772 3.0929721 2.7425483 1.7367496 4.7996182 -486.2772 0 51300 -486.2772 -486.2772 -1.698452 -3.4520046 -0.99298058 -0.65037067 -486.2772 0 51400 -486.2772 -486.2772 0.84697613 -0.22277973 0.99489993 1.7688082 -486.2772 0 51500 -486.2772 -486.2772 0.010490407 0.041381428 0.025527384 -0.03543759 -486.2772 0 51600 -486.2772 -486.2772 0.0053919201 -0.012798141 -0.020664967 0.049638868 -486.2772 0 51700 -486.2772 -486.2772 -0.0032047609 -0.0037109941 -0.00047373554 -0.0054295529 -486.2772 0 51800 -486.2772 -486.2772 -1.758411e-07 -2.7430951e-06 1.9365442e-06 2.790276e-07 -486.2772 0 51900 -486.2772 -486.2772 -8.1487764e-09 -9.274601e-09 -6.3367564e-09 -8.8349719e-09 -486.2772 0 51977 -486.2772 -486.2772 4.1091189e-08 1.6679516e-08 5.9996316e-08 4.6597735e-08 -486.2772 0 Loop time of 19.1237 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.274949006 -486.277201851 -486.277201851 Force two-norm initial, final = 1.11333 6.40671e-11 Force max component initial, final = 0.777584 4.76861e-11 Final line search alpha, max atom move = 1 4.76861e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.93 | 16.93 | 16.93 | 0.0 | 88.53 Neigh | 0.50365 | 0.50365 | 0.50365 | 0.0 | 2.63 Comm | 0.50437 | 0.50437 | 0.50437 | 0.0 | 2.64 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.12 Other | | 1.162 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 51977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51977 -486.12871 -486.12871 343.20327 277.03321 -718.4064 1470.983 -486.12871 0 52000 -486.1329 -486.1329 -13.122472 8.5233557 -76.522907 28.632136 -486.1329 0 52100 -486.13335 -486.13335 0.065223893 0.16793625 -4.2729937 4.3007291 -486.13335 0 52200 -486.13336 -486.13336 0.2402762 0.52149669 3.2353341 -3.0360022 -486.13336 0 52300 -486.13336 -486.13336 1.1131031 0.47517315 2.1913148 0.67282144 -486.13336 0 52400 -486.13336 -486.13336 -0.22372611 -0.29610475 -0.2180502 -0.15702339 -486.13336 0 52459 -486.13336 -486.13336 0.11046588 0.070182433 0.20003358 0.061181626 -486.13336 0 Loop time of 10.0537 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.128707783 -486.133357595 -486.133357595 Force two-norm initial, final = 1.37674 0.000178494 Force max component initial, final = 1.16881 0.000159011 Final line search alpha, max atom move = 1 0.000159011 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4768 | 8.4768 | 8.4768 | 0.0 | 84.31 Neigh | 0.66485 | 0.66485 | 0.66485 | 0.0 | 6.61 Comm | 0.23117 | 0.23117 | 0.23117 | 0.0 | 2.30 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.6797 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 52459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52459 -485.94412 -485.94412 420.87639 17.431681 -632.82182 1878.0193 -485.94412 0 52500 -485.95106 -485.95106 -22.586103 -18.821658 -99.79504 50.858388 -485.95106 0 52600 -485.95144 -485.95144 -4.6791607 -10.824245 -0.89552341 -2.3177138 -485.95144 0 52700 -485.95145 -485.95145 -7.6441071 -1.3383382 -6.715182 -14.878801 -485.95145 0 52800 -485.95145 -485.95145 -0.40500192 -2.1415143 -1.7692639 2.6957724 -485.95145 0 52900 -485.95145 -485.95145 -0.019392878 -0.070630107 0.099432576 -0.086981104 -485.95145 0 53000 -485.95145 -485.95145 -0.076722286 -0.077376612 -0.043688735 -0.10910151 -485.95145 0 53100 -485.95145 -485.95145 -0.0018998211 -0.0062132188 0.013406452 -0.012892696 -485.95145 0 53175 -485.95145 -485.95145 0.00041505979 0.0005447444 0.0011661484 -0.00046571342 -485.95145 0 Loop time of 14.6368 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.94411702 -485.951451084 -485.951451084 Force two-norm initial, final = 1.65344 1.33905e-06 Force max component initial, final = 1.49252 9.27156e-07 Final line search alpha, max atom move = 1 9.27156e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 85.44 Neigh | 0.75635 | 0.75635 | 0.75635 | 0.0 | 5.17 Comm | 0.26347 | 0.26347 | 0.26347 | 0.0 | 1.80 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.01 Other | | 1.11 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 99 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 : 53175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53175 -485.73246 -485.73246 473.20514 -222.60078 -540.66935 2182.8856 -485.73246 0 53200 -485.7414 -485.7414 -58.096924 -124.4736 -59.360793 9.5436212 -485.7414 0 53300 -485.74207 -485.74207 -25.970765 -56.030831 -22.911008 1.029545 -485.74207 0 53400 -485.74208 -485.74208 -3.9714427 -6.1317898 -3.4784003 -2.3041379 -485.74208 0 53500 -485.74208 -485.74208 -0.23894967 -0.78212292 -0.18975123 0.25502513 -485.74208 0 53600 -485.74208 -485.74208 0.0013446813 -0.043112596 -0.016043493 0.063190133 -485.74208 0 53700 -485.74208 -485.74208 -0.0067130615 -0.010664164 -0.12486277 0.11538775 -485.74208 0 53800 -485.74208 -485.74208 0.0010963113 0.0014042573 0.0019255997 -4.0923145e-05 -485.74208 0 53900 -485.74208 -485.74208 -0.00012349672 -0.00016312537 -0.00016996682 -3.739796e-05 -485.74208 0 54000 -485.74208 -485.74208 -1.1743282e-08 8.0412664e-10 1.1504837e-09 -3.7184456e-08 -485.74208 0 54100 -485.74208 -485.74208 -4.2689927e-09 -4.5285326e-09 7.7445797e-09 -1.6023025e-08 -485.74208 0 54153 -485.74208 -485.74208 -2.3033959e-09 -1.7683399e-09 1.491196e-09 -6.6330437e-09 -485.74208 0 Loop time of 20.1107 on 1 procs for 978 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 = -485.732463006 -485.742083146 -485.742083146 Force two-norm initial, final = 1.88921 6.18169e-12 Force max component initial, final = 1.73523 5.27149e-12 Final line search alpha, max atom move = 1 5.27149e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.389 | 17.389 | 17.389 | 0.0 | 86.47 Neigh | 0.80157 | 0.80157 | 0.80157 | 0.0 | 3.99 Comm | 0.64852 | 0.64852 | 0.64852 | 0.0 | 3.22 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.269 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54153 -485.50628 -485.50628 504.04574 -451.1941 -431.17192 2394.5032 -485.50628 0 54200 -485.51692 -485.51692 -15.123581 -153.28712 100.28997 7.6264069 -485.51692 0 54300 -485.51742 -485.51742 -11.748119 -17.123521 -8.9384753 -9.1823614 -485.51742 0 54400 -485.51743 -485.51743 -1.4549407 2.665417 0.93771595 -7.967955 -485.51743 0 54500 -485.51743 -485.51743 0.10740331 0.057780688 0.055399124 0.20903012 -485.51743 0 54578 -485.51743 -485.51743 0.024515588 0.057713971 0.017302241 -0.0014694492 -485.51743 0 Loop time of 9.1913 on 1 procs for 425 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 = -485.506278088 -485.517428525 -485.517428525 Force two-norm initial, final = 2.06725 4.85674e-05 Force max component initial, final = 1.90399 4.59151e-05 Final line search alpha, max atom move = 1 4.59151e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.617 | 7.617 | 7.617 | 0.0 | 82.87 Neigh | 0.70706 | 0.70706 | 0.70706 | 0.0 | 7.69 Comm | 0.38976 | 0.38976 | 0.38976 | 0.0 | 4.24 Output | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.22 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.456 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54578 -485.27764 -485.27764 508.77785 -575.53875 -360.98771 2462.86 -485.27764 0 54600 -485.28807 -485.28807 -138.14752 -222.28015 -18.923073 -173.23933 -485.28807 0 54700 -485.28914 -485.28914 0.34381441 3.9203505 4.4708341 -7.3597414 -485.28914 0 54800 -485.28914 -485.28914 1.2335644 0.42056475 4.4453489 -1.1652205 -485.28914 0 54900 -485.28914 -485.28914 1.0347514 1.816716 -0.27830584 1.5658439 -485.28914 0 55000 -485.28914 -485.28914 0.31679383 0.60119017 -1.4895425 1.8387338 -485.28914 0 55100 -485.28914 -485.28914 -0.00011407993 -0.0063736814 0.0046541266 0.0013773149 -485.28914 0 55200 -485.28914 -485.28914 -9.1014977e-05 0.00055311967 -0.00098291895 0.00015675435 -485.28914 0 55300 -485.28914 -485.28914 -2.8130378e-06 7.2827397e-06 -1.3119651e-05 -2.6022021e-06 -485.28914 0 55360 -485.28914 -485.28914 -1.2227367e-08 -1.1335804e-08 1.888301e-08 -4.4229307e-08 -485.28914 0 Loop time of 15.8836 on 1 procs for 782 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 = -485.277643526 -485.289140899 -485.289140899 Force two-norm initial, final = 2.13328 4.73082e-11 Force max component initial, final = 1.95895 3.51721e-11 Final line search alpha, max atom move = 1 3.51721e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 88.34 Neigh | 0.42517 | 0.42517 | 0.42517 | 0.0 | 2.68 Comm | 0.4252 | 0.4252 | 0.4252 | 0.0 | 2.68 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.27 Other | | 0.9583 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 55360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55360 -485.05635 -485.05635 490.73107 -673.91867 -287.81574 2433.9276 -485.05635 0 55400 -485.06682 -485.06682 58.232124 77.928708 -31.459459 128.22712 -485.06682 0 55500 -485.06725 -485.06725 -6.6899891 -12.763865 3.9093536 -11.215456 -485.06725 0 55600 -485.06726 -485.06726 5.8184134 3.7821306 5.790096 7.8830136 -485.06726 0 55700 -485.06726 -485.06726 -1.2314754 0.41926271 -2.780975 -1.3327141 -485.06726 0 55800 -485.06726 -485.06726 -0.13484556 -0.31138132 0.33643774 -0.42959309 -485.06726 0 55900 -485.06726 -485.06726 -0.0024536281 -0.016105511 0.0049139813 0.0038306453 -485.06726 0 56000 -485.06726 -485.06726 -0.0018796042 -0.0015515952 0.0016825221 -0.0057697396 -485.06726 0 56057 -485.06726 -485.06726 5.4158483e-07 -7.7318237e-05 0.00017362231 -9.4679317e-05 -485.06726 0 Loop time of 14.6931 on 1 procs for 697 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 = -485.056352579 -485.067259191 -485.067259191 Force two-norm initial, final = 2.11954 1.85535e-07 Force max component initial, final = 1.93658 1.38184e-07 Final line search alpha, max atom move = 1 1.38184e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.383 | 12.383 | 12.383 | 0.0 | 84.28 Neigh | 0.85326 | 0.85326 | 0.85326 | 0.0 | 5.81 Comm | 0.44197 | 0.44197 | 0.44197 | 0.0 | 3.01 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.12 Other | | 0.9966 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56057 -484.8502 -484.8502 470.29428 -685.08346 -218.07531 2314.0416 -484.8502 0 56100 -484.85945 -484.85945 109.62885 -31.709341 24.592594 336.0033 -484.85945 0 56200 -484.8598 -484.8598 1.0749041 0.26292329 -2.5273576 5.4891466 -484.8598 0 56300 -484.8598 -484.8598 1.0950447 1.087671 2.4789242 -0.28146111 -484.8598 0 56400 -484.8598 -484.8598 0.42814093 0.47881033 -0.033211949 0.83882442 -484.8598 0 56500 -484.8598 -484.8598 0.0073131868 -0.024631228 -0.0014989676 0.048069756 -484.8598 0 56600 -484.8598 -484.8598 0.0010363003 -0.00057303352 -0.0057674118 0.0094493463 -484.8598 0 56700 -484.8598 -484.8598 9.4396969e-05 1.5234749e-06 0.00011836985 0.00016329759 -484.8598 0 56800 -484.8598 -484.8598 9.5824963e-06 1.1417049e-05 1.0470333e-05 6.8601071e-06 -484.8598 0 56898 -484.8598 -484.8598 1.0199264e-08 1.968633e-08 9.4419594e-09 1.469503e-09 -484.8598 0 Loop time of 16.8167 on 1 procs for 841 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 = -484.850204349 -484.859799823 -484.859799823 Force two-norm initial, final = 2.01837 1.94371e-11 Force max component initial, final = 1.8418 1.56774e-11 Final line search alpha, max atom move = 1 1.56774e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.697 | 14.697 | 14.697 | 0.0 | 87.40 Neigh | 0.65385 | 0.65385 | 0.65385 | 0.0 | 3.89 Comm | 0.42848 | 0.42848 | 0.42848 | 0.0 | 2.55 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.01 Other | | 1.035 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 92 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 : 56898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56898 -484.66526 -484.66526 434.07996 -658.85078 -151.78995 2112.8806 -484.66526 0 56900 -484.66606 -484.66606 435.41907 721.20317 573.46427 11.589771 -484.66606 0 57000 -484.67302 -484.67302 -6.1299599 -2.5892198 5.1412163 -20.941876 -484.67302 0 57100 -484.67305 -484.67305 0.31530403 1.4068421 1.4506338 -1.9115639 -484.67305 0 57200 -484.67305 -484.67305 0.42508981 0.8227241 2.2151375 -1.7625921 -484.67305 0 57300 -484.67305 -484.67305 0.0083506018 0.0041184383 -0.037766425 0.058699792 -484.67305 0 57400 -484.67305 -484.67305 0.00011216439 0.00014602286 0.00011240421 7.8066105e-05 -484.67305 0 57500 -484.67305 -484.67305 -2.3099666e-08 3.2362016e-07 -5.1367044e-07 1.2075127e-07 -484.67305 0 57600 -484.67305 -484.67305 9.6455854e-09 1.1100589e-09 1.7725014e-08 1.0101683e-08 -484.67305 0 57657 -484.67305 -484.67305 4.4262059e-09 8.5537346e-10 1.0580644e-08 1.8426007e-09 -484.67305 0 Loop time of 15.2395 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.66525606 -484.673052623 -484.673052623 Force two-norm initial, final = 1.84598 9.32686e-12 Force max component initial, final = 1.68224 8.42611e-12 Final line search alpha, max atom move = 1 8.42611e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 85.88 Neigh | 0.66599 | 0.66599 | 0.66599 | 0.0 | 4.37 Comm | 0.46572 | 0.46572 | 0.46572 | 0.0 | 3.06 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0016899 | 0.0016899 | 0.0016899 | 0.0 | 0.01 Other | | 1.018 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 57657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57657 -484.50575 -484.50575 373.92218 -607.77021 -112.3654 1841.9022 -484.50575 0 57700 -484.51135 -484.51135 -8.5710736 -11.667737 -20.685493 6.6400101 -484.51135 0 57800 -484.51158 -484.51158 -5.4232848 -6.2775254 -11.58103 1.5887015 -484.51158 0 57900 -484.51159 -484.51159 1.1305115 0.98426149 2.0362241 0.3710491 -484.51159 0 58000 -484.51159 -484.51159 0.8369532 0.050975261 2.3509166 0.10896769 -484.51159 0 58100 -484.51159 -484.51159 -0.044197271 -0.051112466 -0.057086464 -0.024392883 -484.51159 0 58200 -484.51159 -484.51159 -0.00082201611 -0.0029367921 0.0030137194 -0.0025429756 -484.51159 0 58300 -484.51159 -484.51159 -7.340155e-06 1.4313959e-05 -2.6969214e-05 -9.3652094e-06 -484.51159 0 58400 -484.51159 -484.51159 -4.1344094e-08 8.6233992e-09 5.8374341e-08 -1.9103002e-07 -484.51159 0 58500 -484.51159 -484.51159 -6.835474e-09 -6.4650015e-09 -1.0514968e-08 -3.5264527e-09 -484.51159 0 58543 -484.51159 -484.51159 -5.3359522e-10 -6.0937525e-09 -5.3769642e-10 5.0306633e-09 -484.51159 0 Loop time of 17.5666 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.505745574 -484.511586324 -484.511586324 Force two-norm initial, final = 1.61526 1.16004e-11 Force max component initial, final = 1.46693 4.85535e-12 Final line search alpha, max atom move = 1 4.85535e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.221 | 15.221 | 15.221 | 0.0 | 86.65 Neigh | 0.56405 | 0.56405 | 0.56405 | 0.0 | 3.21 Comm | 0.55253 | 0.55253 | 0.55253 | 0.0 | 3.15 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.01 Other | | 1.226 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 58543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58543 -484.37476 -484.37476 292.61964 -541.26243 -98.56647 1517.6878 -484.37476 0 58600 -484.37859 -484.37859 -0.74961595 2.0408523 0.46001921 -4.7497194 -484.37859 0 58700 -484.3787 -484.3787 2.1310323 0.012723038 0.75439 5.6259838 -484.3787 0 58800 -484.3787 -484.3787 -0.61555442 -0.57309685 -0.4377312 -0.83583522 -484.3787 0 58900 -484.3787 -484.3787 -0.01255779 -0.026793494 -0.12954232 0.11866245 -484.3787 0 59000 -484.3787 -484.3787 0.0015212254 0.033495238 0.0091070366 -0.038038599 -484.3787 0 59100 -484.3787 -484.3787 3.3597674e-05 -0.00035665405 0.00059223869 -0.00013479162 -484.3787 0 59159 -484.3787 -484.3787 -6.1327652e-05 -0.00019629134 -3.4026688e-05 4.6335073e-05 -484.3787 0 Loop time of 12.2908 on 1 procs for 616 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 = -484.37475955 -484.378701503 -484.378701503 Force two-norm initial, final = 1.34103 1.6418e-07 Force max component initial, final = 1.20905 1.5643e-07 Final line search alpha, max atom move = 1 1.5643e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 87.77 Neigh | 0.34421 | 0.34421 | 0.34421 | 0.0 | 2.80 Comm | 0.39881 | 0.39881 | 0.39881 | 0.0 | 3.24 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.017656 | 0.017656 | 0.017656 | 0.0 | 0.14 Other | | 0.7422 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 59159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59159 -484.27409 -484.27409 238.82669 -401.87071 -63.23139 1181.5822 -484.27409 0 59200 -484.27632 -484.27632 18.455174 -1.0225997 25.143864 31.244257 -484.27632 0 59300 -484.27645 -484.27645 2.7627624 21.113121 -3.429853 -9.3949805 -484.27645 0 59400 -484.27646 -484.27646 -2.6569308 -3.4686171 -2.4249368 -2.0772383 -484.27646 0 59500 -484.27646 -484.27646 0.0048324639 0.42858865 -0.55174342 0.13765216 -484.27646 0 59600 -484.27646 -484.27646 -0.0029036691 0.024134337 -0.010354313 -0.022491031 -484.27646 0 59700 -484.27646 -484.27646 -3.6931919e-05 -0.00021906714 -0.00028092604 0.00038919742 -484.27646 0 59800 -484.27646 -484.27646 -3.9955576e-06 -7.8941783e-06 3.0897592e-05 -3.4990087e-05 -484.27646 0 59900 -484.27646 -484.27646 -2.7463884e-06 -2.4592954e-06 -2.2940421e-06 -3.4858278e-06 -484.27646 0 60000 -484.27646 -484.27646 5.3012217e-09 7.0713687e-09 -2.4177018e-10 9.0740666e-09 -484.27646 0 60034 -484.27646 -484.27646 3.0003707e-09 7.5402739e-09 1.4834346e-08 -1.3373508e-08 -484.27646 0 Loop time of 17.7275 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.274086414 -484.276458291 -484.276458291 Force two-norm initial, final = 1.03779 1.72532e-11 Force max component initial, final = 0.941498 1.18219e-11 Final line search alpha, max atom move = 1 1.18219e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.457 | 15.457 | 15.457 | 0.0 | 87.19 Neigh | 0.79433 | 0.79433 | 0.79433 | 0.0 | 4.48 Comm | 0.45019 | 0.45019 | 0.45019 | 0.0 | 2.54 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.01 Other | | 1.024 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 106 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 : 60034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60034 -484.20531 -484.20531 168.38685 -273.94641 -40.316287 819.42326 -484.20531 0 60100 -484.20642 -484.20642 4.8332995 -2.0383859 -4.0824564 20.620741 -484.20642 0 60200 -484.20643 -484.20643 -0.047858541 0.95519578 -0.38740907 -0.71136234 -484.20643 0 60300 -484.20643 -484.20643 -0.00043661327 0.18545643 -0.41214572 0.22537946 -484.20643 0 60400 -484.20643 -484.20643 -0.00017734137 -0.0023836424 0.0022244313 -0.00037281308 -484.20643 0 60500 -484.20643 -484.20643 2.238053e-06 -7.9296854e-05 0.00050487876 -0.00041886774 -484.20643 0 60575 -484.20643 -484.20643 4.8218601e-07 1.5217126e-06 -5.5407178e-07 4.7891723e-07 -484.20643 0 Loop time of 10.7478 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.205306859 -484.206434176 -484.206434176 Force two-norm initial, final = 0.718088 1.3564e-09 Force max component initial, final = 0.653047 1.21298e-09 Final line search alpha, max atom move = 1 1.21298e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.449 | 9.449 | 9.449 | 0.0 | 87.92 Neigh | 0.25573 | 0.25573 | 0.25573 | 0.0 | 2.38 Comm | 0.31408 | 0.31408 | 0.31408 | 0.0 | 2.92 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.01 Other | | 0.7276 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60575 -484.16888 -484.16888 109.29789 -124.21257 -19.575776 471.68202 -484.16888 0 60600 -484.16921 -484.16921 -8.1489392 -16.459008 -6.0923914 -1.895418 -484.16921 0 60700 -484.16924 -484.16924 -0.74075964 0.2739115 -0.2839115 -2.2122789 -484.16924 0 60800 -484.16924 -484.16924 -1.6895254 -0.36992685 -0.10054393 -4.5981056 -484.16924 0 60900 -484.16924 -484.16924 0.46304254 0.32540658 1.3287433 -0.26502223 -484.16924 0 61000 -484.16924 -484.16924 0.09112645 -0.021016522 0.35859198 -0.064196105 -484.16924 0 61100 -484.16924 -484.16924 0.0040864522 0.004057863 0.032458461 -0.024256967 -484.16924 0 61200 -484.16924 -484.16924 0.00027718239 -3.9822374e-05 0.0031856737 -0.0023143041 -484.16924 0 61300 -484.16924 -484.16924 1.0888884e-05 0.00054323693 0.00038993574 -0.00090050601 -484.16924 0 61400 -484.16924 -484.16924 1.880208e-08 -3.9167336e-08 1.1461307e-08 8.411227e-08 -484.16924 0 61500 -484.16924 -484.16924 6.5080867e-09 4.5050433e-09 6.7066884e-09 8.3125283e-09 -484.16924 0 61561 -484.16924 -484.16924 -4.1432523e-09 -4.1135573e-09 -4.2321404e-09 -4.0840593e-09 -484.16924 0 Loop time of 19.1324 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.16888157 -484.169243136 -484.169243136 Force two-norm initial, final = 0.404354 7.28363e-12 Force max component initial, final = 0.375959 3.37349e-12 Final line search alpha, max atom move = 1 3.37349e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.109 | 17.109 | 17.109 | 0.0 | 89.43 Neigh | 0.36878 | 0.36878 | 0.36878 | 0.0 | 1.93 Comm | 0.41794 | 0.41794 | 0.41794 | 0.0 | 2.18 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 0.01 Other | | 1.234 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 61561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61561 -484.16524 -484.16524 9.006346 -15.038834 -3.4951313 45.553004 -484.16524 0 61600 -484.16527 -484.16527 1.7437714 1.3154507 2.2648144 1.651049 -484.16527 0 61700 -484.16527 -484.16527 0.96559533 0.54074923 -0.29012577 2.6461625 -484.16527 0 61800 -484.16527 -484.16527 0.95520659 0.10763812 0.78602472 1.9719569 -484.16527 0 61900 -484.16527 -484.16527 -1.2680785 -0.68450591 -0.11351915 -3.0062105 -484.16527 0 62000 -484.16527 -484.16527 -0.11725778 -0.2742113 -0.47488423 0.39732218 -484.16527 0 62100 -484.16527 -484.16527 0.0034614258 0.0076810714 0.0067794289 -0.004076223 -484.16527 0 62200 -484.16527 -484.16527 -0.0013176775 -0.0016284206 -0.00091979362 -0.0014048183 -484.16527 0 62300 -484.16527 -484.16527 -1.0342208e-06 2.2564161e-06 1.1540075e-05 -1.6899154e-05 -484.16527 0 62400 -484.16527 -484.16527 -6.0617186e-09 -9.9250923e-09 -2.2539909e-09 -6.0060725e-09 -484.16527 0 62401 -484.16527 -484.16527 2.4592746e-09 8.2621394e-10 4.3390913e-09 2.2125187e-09 -484.16527 0 Loop time of 16.0508 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.165244297 -484.165266988 -484.165266988 Force two-norm initial, final = 0.0478047 6.33066e-12 Force max component initial, final = 0.0363114 3.45881e-12 Final line search alpha, max atom move = 1 3.45881e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.419 | 14.419 | 14.419 | 0.0 | 89.83 Neigh | 0.057194 | 0.057194 | 0.057194 | 0.0 | 0.36 Comm | 0.50522 | 0.50522 | 0.50522 | 0.0 | 3.15 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.01 Other | | 1.067 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 62401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62401 -484.19412 -484.19412 -73.220004 115.39432 8.9377559 -343.99209 -484.19412 0 62500 -484.19433 -484.19433 -3.2498236 -1.8549186 -16.278657 8.3841045 -484.19433 0 62600 -484.19434 -484.19434 -0.14873836 -0.47202493 -0.85899596 0.8848058 -484.19434 0 62700 -484.19434 -484.19434 0.23152551 0.4547921 -0.027621908 0.26740633 -484.19434 0 62800 -484.19434 -484.19434 -0.064120056 -0.046466087 -0.046389575 -0.099504507 -484.19434 0 62805 -484.19434 -484.19434 -0.011733845 -0.020916455 -0.0044222717 -0.0098628089 -484.19434 0 Loop time of 8.00179 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.19412186 -484.194337279 -484.194337279 Force two-norm initial, final = 0.301835 3.65424e-05 Force max component initial, final = 0.274206 1.66717e-05 Final line search alpha, max atom move = 1 1.66717e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9656 | 6.9656 | 6.9656 | 0.0 | 87.05 Neigh | 0.20058 | 0.20058 | 0.20058 | 0.0 | 2.51 Comm | 0.2405 | 0.2405 | 0.2405 | 0.0 | 3.01 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.01 Other | | 0.594 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 62805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62805 -484.25538 -484.25538 -149.95032 242.59698 24.250135 -716.69806 -484.25538 0 62900 -484.25625 -484.25625 4.7680587 16.340047 12.370626 -14.406497 -484.25625 0 63000 -484.25627 -484.25627 1.2899026 2.6234129 4.8798582 -3.6335633 -484.25627 0 63100 -484.25627 -484.25627 0.34168361 -0.42136238 2.4223688 -0.97595556 -484.25627 0 63200 -484.25627 -484.25627 -0.022221232 -0.0082561764 -0.032788131 -0.025619388 -484.25627 0 63300 -484.25627 -484.25627 -7.0844048e-06 3.4582601e-05 2.5495947e-06 -5.838541e-05 -484.25627 0 63386 -484.25627 -484.25627 -2.470682e-06 -7.0365295e-07 -4.5009713e-06 -2.2074217e-06 -484.25627 0 Loop time of 11.6524 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 = -484.255381809 -484.256269742 -484.256269742 Force two-norm initial, final = 0.628005 4.29368e-09 Force max component initial, final = 0.571269 3.58735e-09 Final line search alpha, max atom move = 1 3.58735e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.007 | 10.007 | 10.007 | 0.0 | 85.88 Neigh | 0.6288 | 0.6288 | 0.6288 | 0.0 | 5.40 Comm | 0.31113 | 0.31113 | 0.31113 | 0.0 | 2.67 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.01 Other | | 0.7041 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 63386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63386 -484.34856 -484.34856 -240.59883 340.8839 33.051653 -1095.732 -484.34856 0 63400 -484.35015 -484.35015 133.59074 255.58964 16.093945 129.08863 -484.35015 0 63500 -484.35057 -484.35057 -4.5882828 3.0036229 3.0231151 -19.791586 -484.35057 0 63600 -484.35059 -484.35059 -2.1324201 0.6173443 -2.3874676 -4.6271369 -484.35059 0 63700 -484.35059 -484.35059 0.31579699 3.3374075 -0.47424133 -1.9157752 -484.35059 0 63800 -484.35059 -484.35059 -0.096016289 -0.27769775 -0.1049546 0.094603482 -484.35059 0 63900 -484.35059 -484.35059 -0.0029117546 0.0087595248 -0.02494328 0.0074484911 -484.35059 0 64000 -484.35059 -484.35059 0.00081594153 0.00063354516 0.00048803631 0.0013262431 -484.35059 0 64100 -484.35059 -484.35059 4.067195e-08 -4.4708586e-05 4.228336e-05 2.5472413e-06 -484.35059 0 64186 -484.35059 -484.35059 7.3872901e-08 9.0998186e-08 6.6353483e-08 6.4267035e-08 -484.35059 0 Loop time of 15.9983 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.348555579 -484.350590085 -484.350590085 Force two-norm initial, final = 0.951493 1.23981e-10 Force max component initial, final = 0.873291 7.25051e-11 Final line search alpha, max atom move = 1 7.25051e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 88.87 Neigh | 0.6739 | 0.6739 | 0.6739 | 0.0 | 4.21 Comm | 0.33434 | 0.33434 | 0.33434 | 0.0 | 2.09 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 0.7697 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 90 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 : 64186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64186 -484.47275 -484.47275 -291.08197 463.12638 68.771291 -1405.1436 -484.47275 0 64200 -484.47548 -484.47548 199.04798 328.5631 44.954133 223.6267 -484.47548 0 64300 -484.47623 -484.47623 -3.1772351 -22.359093 40.157081 -27.329694 -484.47623 0 64400 -484.47624 -484.47624 -1.1575693 -1.5257563 1.1747779 -3.1217294 -484.47624 0 64500 -484.47624 -484.47624 -2.2886203 -2.5884771 -3.4505779 -0.82680577 -484.47624 0 64600 -484.47624 -484.47624 0.54751179 0.092670246 0.96904446 0.58082065 -484.47624 0 64700 -484.47624 -484.47624 0.00900898 -0.049760035 -0.017943814 0.094730789 -484.47624 0 64800 -484.47624 -484.47624 -0.000138154 0.00013011342 -0.00051170583 -3.2869591e-05 -484.47624 0 64900 -484.47624 -484.47624 1.0978441e-07 -3.8529016e-07 -3.1727963e-07 1.031923e-06 -484.47624 0 65000 -484.47624 -484.47624 3.8821049e-08 3.5136413e-08 6.0347894e-08 2.0978842e-08 -484.47624 0 65008 -484.47624 -484.47624 2.4535681e-09 2.9255845e-09 8.1067595e-09 -3.6716397e-09 -484.47624 0 Loop time of 16.2998 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.472747937 -484.476244214 -484.476244214 Force two-norm initial, final = 1.22865 8.37791e-12 Force max component initial, final = 1.11969 6.45876e-12 Final line search alpha, max atom move = 1 6.45876e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.524 | 14.524 | 14.524 | 0.0 | 89.11 Neigh | 0.60318 | 0.60318 | 0.60318 | 0.0 | 3.70 Comm | 0.31037 | 0.31037 | 0.31037 | 0.0 | 1.90 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.14 Other | | 0.8397 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 65008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65008 -484.62619 -484.62619 -331.91998 568.23186 105.21337 -1669.2052 -484.62619 0 65100 -484.63121 -484.63121 -5.6725738 25.643516 -0.26832724 -42.392911 -484.63121 0 65200 -484.63132 -484.63132 -3.2237353 -7.6212838 1.9400181 -3.9899402 -484.63132 0 65300 -484.63133 -484.63133 0.86514228 1.1310726 -0.016972442 1.4813266 -484.63133 0 65400 -484.63133 -484.63133 -0.037840948 -0.27232549 0.31396947 -0.15516682 -484.63133 0 65500 -484.63133 -484.63133 0.020403227 0.029290369 0.0017066252 0.030212686 -484.63133 0 65600 -484.63133 -484.63133 -1.0769738e-05 2.8821439e-05 0.0015266247 -0.0015877553 -484.63133 0 65700 -484.63133 -484.63133 -0.00065120035 -0.0010039687 -3.7287079e-05 -0.00091234531 -484.63133 0 65800 -484.63133 -484.63133 1.4389385e-08 5.0449071e-09 1.7671455e-08 2.0451793e-08 -484.63133 0 65845 -484.63133 -484.63133 -1.5331277e-08 1.2449959e-08 -4.865272e-09 -5.3578518e-08 -484.63133 0 Loop time of 16.783 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.626191816 -484.631325869 -484.631325869 Force two-norm initial, final = 1.46734 4.72303e-11 Force max component initial, final = 1.3298 4.26887e-11 Final line search alpha, max atom move = 1 4.26887e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.531 | 14.531 | 14.531 | 0.0 | 86.58 Neigh | 0.72895 | 0.72895 | 0.72895 | 0.0 | 4.34 Comm | 0.42864 | 0.42864 | 0.42864 | 0.0 | 2.55 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.001837 | 0.001837 | 0.001837 | 0.0 | 0.01 Other | | 1.092 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 101 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 : 65845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65845 -484.80558 -484.80558 -395.45673 608.20483 132.08773 -1926.6628 -484.80558 0 65900 -484.81218 -484.81218 62.236982 109.28529 -13.548513 90.974173 -484.81218 0 66000 -484.81259 -484.81259 1.563138 26.337272 0.17868997 -21.826548 -484.81259 0 66100 -484.8126 -484.8126 -0.15281955 -1.5758452 -0.5953269 1.7127134 -484.8126 0 66200 -484.81261 -484.81261 0.11464921 -0.0048703473 0.17103917 0.17777882 -484.81261 0 66300 -484.81261 -484.81261 -0.25996459 -0.30461734 -0.65476367 0.17948723 -484.81261 0 66400 -484.81261 -484.81261 -0.014282467 0.087029768 -0.10625573 -0.023621438 -484.81261 0 66500 -484.81261 -484.81261 0.0048025724 0.0037030418 0.0040421147 0.0066625607 -484.81261 0 66600 -484.81261 -484.81261 0.00014591839 0.00012420006 0.00025536841 5.8186711e-05 -484.81261 0 66700 -484.81261 -484.81261 -1.178393e-07 -1.0231604e-06 -5.9123259e-07 1.2608751e-06 -484.81261 0 66800 -484.81261 -484.81261 -5.9564973e-09 7.8425672e-09 -2.7552241e-08 1.8401823e-09 -484.81261 0 66817 -484.81261 -484.81261 -9.0098472e-10 -2.489574e-09 -1.2598031e-09 1.046423e-09 -484.81261 0 Loop time of 19.4188 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.805581055 -484.812605697 -484.812605697 Force two-norm initial, final = 1.68321 3.45313e-12 Force max component initial, final = 1.53452 1.98186e-12 Final line search alpha, max atom move = 1 1.98186e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.571 | 16.571 | 16.571 | 0.0 | 85.34 Neigh | 0.82623 | 0.82623 | 0.82623 | 0.0 | 4.25 Comm | 0.5504 | 0.5504 | 0.5504 | 0.0 | 2.83 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.01 Other | | 1.468 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 112 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 : 66817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66817 -485.00738 -485.00738 -429.41831 648.34634 180.21676 -2116.818 -485.00738 0 66900 -485.01593 -485.01593 -24.015952 -84.666488 -26.788801 39.407433 -485.01593 0 67000 -485.01608 -485.01608 0.70271006 1.7116319 -1.3879912 1.7844895 -485.01608 0 67100 -485.01608 -485.01608 0.2954736 0.58390767 -2.1549947 2.4575078 -485.01608 0 67200 -485.01608 -485.01608 0.20800273 -0.16126216 0.88024122 -0.094970879 -485.01608 0 67300 -485.01608 -485.01608 -0.14715299 -0.20276204 -0.095567151 -0.14312978 -485.01608 0 67400 -485.01608 -485.01608 -0.0084056919 0.00052373302 -0.053278656 0.027537847 -485.01608 0 67500 -485.01608 -485.01608 -0.03267962 -0.051402453 -0.027779574 -0.018856835 -485.01608 0 67600 -485.01608 -485.01608 1.6349884e-05 1.9515041e-05 1.3225961e-05 1.630865e-05 -485.01608 0 67700 -485.01608 -485.01608 -7.6005165e-08 7.6389215e-08 -2.5587257e-07 -4.8532142e-08 -485.01608 0 67800 -485.01608 -485.01608 -3.6898601e-08 -4.1725215e-08 -3.4914037e-08 -3.4056552e-08 -485.01608 0 67820 -485.01608 -485.01608 -8.8770009e-09 -1.0691669e-08 -2.5938915e-08 9.9995811e-09 -485.01608 0 Loop time of 19.6868 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.007380971 -485.016082412 -485.016082412 Force two-norm initial, final = 1.84795 2.55049e-11 Force max component initial, final = 1.68545 2.06478e-11 Final line search alpha, max atom move = 1 2.06478e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.441 | 17.441 | 17.441 | 0.0 | 88.59 Neigh | 0.52214 | 0.52214 | 0.52214 | 0.0 | 2.65 Comm | 0.50783 | 0.50783 | 0.50783 | 0.0 | 2.58 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.01 Other | | 1.213 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 67820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67820 -485.22616 -485.22616 -471.9208 600.85649 242.93365 -2259.5526 -485.22616 0 67900 -485.23619 -485.23619 -37.948543 -85.008405 -6.6875514 -22.149672 -485.23619 0 68000 -485.23629 -485.23629 0.25126869 -0.059640145 2.2323946 -1.4189484 -485.23629 0 68100 -485.23629 -485.23629 0.73559048 1.0426705 0.53644494 0.62765599 -485.23629 0 68200 -485.23629 -485.23629 -0.036512975 0.371988 -0.65638526 0.17485834 -485.23629 0 68300 -485.23629 -485.23629 -0.0050435271 0.0083443348 -0.012807738 -0.010667178 -485.23629 0 68400 -485.23629 -485.23629 -0.018320213 -0.016319232 -0.016464214 -0.022177194 -485.23629 0 68500 -485.23629 -485.23629 -0.00042939156 -0.0004234509 -0.00044626701 -0.00041845676 -485.23629 0 68528 -485.23629 -485.23629 -1.0273667e-05 6.2069874e-05 7.6484199e-05 -0.00016937507 -485.23629 0 Loop time of 14.1135 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.226159344 -485.236293515 -485.236293515 Force two-norm initial, final = 1.95716 3.76561e-07 Force max component initial, final = 1.79852 1.34841e-07 Final line search alpha, max atom move = 1 1.34841e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.283 | 12.283 | 12.283 | 0.0 | 87.03 Neigh | 0.70007 | 0.70007 | 0.70007 | 0.0 | 4.96 Comm | 0.33397 | 0.33397 | 0.33397 | 0.0 | 2.37 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 0.7949 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 68528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68528 -485.45474 -485.45474 -478.46546 539.51299 310.72807 -2285.6374 -485.45474 0 68600 -485.46514 -485.46514 -125.75744 -28.678893 -199.86768 -148.72576 -485.46514 0 68700 -485.46552 -485.46552 14.532838 39.615498 1.6289203 2.3540956 -485.46552 0 68800 -485.46553 -485.46553 1.0168488 -2.7432741 2.2732856 3.520535 -485.46553 0 68900 -485.46553 -485.46553 0.063822621 0.56295843 0.69708874 -1.0685793 -485.46553 0 69000 -485.46553 -485.46553 -0.25984495 -0.31503159 -0.47947986 0.014976611 -485.46553 0 69100 -485.46553 -485.46553 0.11814325 -0.094594221 0.19463009 0.25439387 -485.46553 0 69200 -485.46553 -485.46553 -0.002864851 -0.017527253 0.040765728 -0.031833029 -485.46553 0 69300 -485.46553 -485.46553 0.0023095514 -0.0048998126 0.0091259443 0.0027025225 -485.46553 0 69400 -485.46553 -485.46553 3.049099e-05 1.0714134e-05 4.8992883e-05 3.1765954e-05 -485.46553 0 69500 -485.46553 -485.46553 2.4801501e-07 2.1395705e-06 3.853491e-06 -5.2490165e-06 -485.46553 0 69600 -485.46553 -485.46553 -9.9120762e-09 -1.438767e-08 -4.0007295e-09 -1.1347829e-08 -485.46553 0 69618 -485.46553 -485.46553 -4.2469038e-09 -1.145741e-08 -1.3922716e-08 1.2639415e-08 -485.46553 0 Loop time of 21.5492 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.454744746 -485.465527063 -485.465527063 Force two-norm initial, final = 1.97563 2.13801e-11 Force max component initial, final = 1.81866 1.10746e-11 Final line search alpha, max atom move = 1 1.10746e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.972 | 18.972 | 18.972 | 0.0 | 88.04 Neigh | 0.62512 | 0.62512 | 0.62512 | 0.0 | 2.90 Comm | 0.57903 | 0.57903 | 0.57903 | 0.0 | 2.69 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 0.01 Other | | 1.37 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69618 -485.68302 -485.68302 -467.85938 437.76647 391.50809 -2232.8527 -485.68302 0 69700 -485.69349 -485.69349 -9.7465615 -12.639991 -10.829431 -5.7702615 -485.69349 0 69800 -485.69364 -485.69364 0.64362805 -3.9041244 0.31742127 5.5175872 -485.69364 0 69900 -485.69364 -485.69364 -0.28573187 -0.69109899 -0.66214565 0.49604903 -485.69364 0 70000 -485.69364 -485.69364 0.0026949871 0.0033782496 0.0029627784 0.0017439333 -485.69364 0 70100 -485.69364 -485.69364 9.3879956e-07 8.1780397e-07 -6.6646443e-08 2.0652412e-06 -485.69364 0 70192 -485.69364 -485.69364 3.0716164e-08 8.5678862e-09 4.4841384e-08 3.873922e-08 -485.69364 0 Loop time of 11.6467 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.683021786 -485.693639584 -485.693639584 Force two-norm initial, final = 1.92735 4.94793e-11 Force max component initial, final = 1.77606 3.56557e-11 Final line search alpha, max atom move = 1 3.56557e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.107 | 10.107 | 10.107 | 0.0 | 86.78 Neigh | 0.64159 | 0.64159 | 0.64159 | 0.0 | 5.51 Comm | 0.30811 | 0.30811 | 0.30811 | 0.0 | 2.65 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.01 Other | | 0.5885 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 70192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70192 -485.89929 -485.89929 -437.48876 277.6758 484.03092 -2074.173 -485.89929 0 70200 -485.90605 -485.90605 384.92076 1034.0191 259.0971 -138.35391 -485.90605 0 70300 -485.90874 -485.90874 7.8975533 7.7676539 4.2272956 11.69771 -485.90874 0 70400 -485.90878 -485.90878 -2.7005254 -0.71449717 -5.1447515 -2.2423274 -485.90878 0 70500 -485.90878 -485.90878 -0.098805904 -0.10186626 -0.44371528 0.24916383 -485.90878 0 70600 -485.90878 -485.90878 -0.00077437947 0.0048786711 0.0014681323 -0.0086699418 -485.90878 0 70700 -485.90878 -485.90878 -1.7029545e-05 -6.7069803e-05 0.00016707094 -0.00015108977 -485.90878 0 70800 -485.90878 -485.90878 -2.2463578e-05 -2.5036893e-05 -2.6815891e-05 -1.5537949e-05 -485.90878 0 70900 -485.90878 -485.90878 7.6735249e-09 -1.3049157e-08 2.5186606e-09 3.3551071e-08 -485.90878 0 70945 -485.90878 -485.90878 -4.9064799e-08 -3.9029843e-08 -6.6416334e-08 -4.1748219e-08 -485.90878 0 Loop time of 15.2558 on 1 procs for 753 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 = -485.899294961 -485.908781007 -485.908781007 Force two-norm initial, final = 1.79435 8.36439e-11 Force max component initial, final = 1.64933 5.27926e-11 Final line search alpha, max atom move = 1 5.27926e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.876 | 12.876 | 12.876 | 0.0 | 84.40 Neigh | 0.77302 | 0.77302 | 0.77302 | 0.0 | 5.07 Comm | 0.44361 | 0.44361 | 0.44361 | 0.0 | 2.91 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.01 Other | | 1.161 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70945 -486.09159 -486.09159 -397.56785 60.170701 580.44664 -1833.3209 -486.09159 0 71000 -486.09874 -486.09874 28.442452 32.550586 57.571704 -4.7949328 -486.09874 0 71100 -486.09907 -486.09907 -3.8616976 -0.5728557 -9.64769 -1.3645472 -486.09907 0 71200 -486.09908 -486.09908 1.9324886 0.46353542 -0.67499907 6.0089295 -486.09908 0 71300 -486.09908 -486.09908 1.6387325 0.90648938 1.9168821 2.092826 -486.09908 0 71400 -486.09908 -486.09908 0.04033756 0.27457849 -0.25986757 0.10630176 -486.09908 0 71500 -486.09908 -486.09908 0.050326206 0.055367668 0.058911516 0.036699435 -486.09908 0 71521 -486.09908 -486.09908 -0.0045180642 0.006118889 0.0048376925 -0.024510774 -486.09908 0 Loop time of 11.5332 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091589852 -486.099077712 -486.099077712 Force two-norm initial, final = 1.60497 3.00481e-05 Force max component initial, final = 1.45739 1.94893e-05 Final line search alpha, max atom move = 1 1.94893e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 87.12 Neigh | 0.57905 | 0.57905 | 0.57905 | 0.0 | 5.02 Comm | 0.30674 | 0.30674 | 0.30674 | 0.0 | 2.66 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.5985 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 71521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71521 -486.24819 -486.24819 -340.24757 -205.55776 676.847 -1492.0319 -486.24819 0 71600 -486.2531 -486.2531 17.402542 2.7527124 22.688729 26.766184 -486.2531 0 71700 -486.25325 -486.25325 -0.13024507 0.80989851 -0.18499034 -1.0156434 -486.25325 0 71800 -486.25325 -486.25325 0.34838071 0.55400418 3.8571517 -3.3660137 -486.25325 0 71900 -486.25325 -486.25325 0.00080726663 0.001084938 0.0011595435 0.00017731841 -486.25325 0 72000 -486.25325 -486.25325 -3.3705336e-09 -1.6846571e-06 2.7472021e-06 -1.0726566e-06 -486.25325 0 72100 -486.25325 -486.25325 -1.02384e-08 -1.4932752e-08 -7.2975941e-09 -8.4848548e-09 -486.25325 0 72167 -486.25325 -486.25325 2.494155e-09 9.0484551e-10 2.2324592e-09 4.3451602e-09 -486.25325 0 Loop time of 13.0873 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.248186993 -486.253252965 -486.253252965 Force two-norm initial, final = 1.37089 7.65322e-12 Force max component initial, final = 1.18579 3.454e-12 Final line search alpha, max atom move = 1 3.454e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 86.42 Neigh | 0.74436 | 0.74436 | 0.74436 | 0.0 | 5.69 Comm | 0.3765 | 0.3765 | 0.3765 | 0.0 | 2.88 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.01 Other | | 0.6544 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 98 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 : 72167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72167 -486.36081 -486.36081 -216.13814 -394.79394 774.19575 -1027.8162 -486.36081 0 72200 -486.36313 -486.36313 -70.614148 -11.112481 -128.66988 -72.060082 -486.36313 0 72300 -486.36341 -486.36341 6.6702121 -14.250554 1.3708337 32.890357 -486.36341 0 72400 -486.36342 -486.36342 1.1790091 -0.22332669 1.0852142 2.6751399 -486.36342 0 72500 -486.36342 -486.36342 -0.094873161 -0.33423923 -0.023959638 0.07357939 -486.36342 0 72600 -486.36342 -486.36342 -0.0021284516 -0.0005059609 -0.0036595471 -0.0022198467 -486.36342 0 72663 -486.36342 -486.36342 1.5797873e-05 4.3804971e-06 1.8676008e-05 2.4337113e-05 -486.36342 0 Loop time of 10.262 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.360806505 -486.363418807 -486.363418807 Force two-norm initial, final = 1.10638 1.6576e-07 Force max component initial, final = 0.816691 3.52091e-08 Final line search alpha, max atom move = 1 3.52091e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4769 | 8.4769 | 8.4769 | 0.0 | 82.60 Neigh | 0.84136 | 0.84136 | 0.84136 | 0.0 | 8.20 Comm | 0.31114 | 0.31114 | 0.31114 | 0.0 | 3.03 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.01 Other | | 0.6313 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 72663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72663 -486.42515 -486.42515 -108.48205 -594.92952 846.46006 -576.97669 -486.42515 0 72700 -486.42609 -486.42609 -37.543011 -116.74616 16.502279 -12.385147 -486.42609 0 72800 -486.42614 -486.42614 -0.82066285 -1.1933832 -0.042749091 -1.2258563 -486.42614 0 72900 -486.42614 -486.42614 -0.49086308 0.34478839 -0.39951355 -1.4178641 -486.42614 0 73000 -486.42614 -486.42614 -1.1001801 -1.2771384 -0.82351348 -1.1998883 -486.42614 0 73100 -486.42614 -486.42614 0.25605168 0.17747272 0.47996592 0.11071639 -486.42614 0 73200 -486.42614 -486.42614 0.0029743675 0.002773794 0.019090786 -0.012941478 -486.42614 0 73300 -486.42614 -486.42614 0.00019124562 0.00021027908 0.00013749585 0.00022596194 -486.42614 0 73400 -486.42614 -486.42614 1.7742193e-07 2.7811329e-06 -2.3707787e-06 1.2191156e-07 -486.42614 0 73493 -486.42614 -486.42614 4.0964311e-08 1.4804757e-08 5.8217227e-08 4.987095e-08 -486.42614 0 Loop time of 16.0649 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.425154325 -486.426141608 -486.426141608 Force two-norm initial, final = 0.955144 6.45525e-11 Force max component initial, final = 0.672503 4.62345e-11 Final line search alpha, max atom move = 1 4.62345e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 89.88 Neigh | 0.25276 | 0.25276 | 0.25276 | 0.0 | 1.57 Comm | 0.40847 | 0.40847 | 0.40847 | 0.0 | 2.54 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.042551 | 0.042551 | 0.042551 | 0.0 | 0.26 Other | | 0.9222 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 73493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73493 -486.44323 -486.44323 -35.72044 -829.93803 883.32886 -160.55215 -486.44323 0 73500 -486.44352 -486.44352 15.32823 17.233131 25.258368 3.4931931 -486.44352 0 73600 -486.44355 -486.44355 -1.3644948 -2.6281712 -1.0471906 -0.4181225 -486.44355 0 73700 -486.44356 -486.44356 -0.98645983 -0.97273614 -0.17244829 -1.814195 -486.44356 0 73800 -486.44356 -486.44356 -0.079812262 -0.025246549 -0.088763518 -0.12542672 -486.44356 0 73900 -486.44356 -486.44356 0.00012565635 -0.00052097349 0.00049327075 0.00040467179 -486.44356 0 73958 -486.44356 -486.44356 5.4796437e-05 0.00019002816 -0.00030102376 0.00027538491 -486.44356 0 Loop time of 9.01289 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 = -486.443225019 -486.443556089 -486.443556089 Force two-norm initial, final = 0.972812 5.93131e-07 Force max component initial, final = 0.701753 2.39053e-07 Final line search alpha, max atom move = 1 2.39053e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6748 | 7.6748 | 7.6748 | 0.0 | 85.15 Neigh | 0.2299 | 0.2299 | 0.2299 | 0.0 | 2.55 Comm | 0.28007 | 0.28007 | 0.28007 | 0.0 | 3.11 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.021375 | 0.021375 | 0.021375 | 0.0 | 0.24 Other | | 0.8066 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 73958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73958 -486.42368 -486.42368 41.748492 -2.6095813 -58.201454 186.05651 -486.42368 0 74000 -486.42376 -486.42376 6.8374543 19.491319 9.1872524 -8.1662088 -486.42376 0 74100 -486.42376 -486.42376 -0.42513239 3.7873035 -3.5005856 -1.5621151 -486.42376 0 74200 -486.42376 -486.42376 0.2332592 0.18478961 0.21432726 0.30066071 -486.42376 0 74300 -486.42376 -486.42376 -0.0061156847 -0.011290237 0.013063236 -0.020120053 -486.42376 0 74391 -486.42376 -486.42376 1.5886099e-06 -6.4353899e-06 9.3020651e-06 1.8991545e-06 -486.42376 0 Loop time of 8.60165 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.423679422 -486.423760548 -486.423760548 Force two-norm initial, final = 0.163137 9.8447e-08 Force max component initial, final = 0.147808 1.91928e-08 Final line search alpha, max atom move = 1 1.91928e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5331 | 7.5331 | 7.5331 | 0.0 | 87.58 Neigh | 0.38418 | 0.38418 | 0.38418 | 0.0 | 4.47 Comm | 0.23554 | 0.23554 | 0.23554 | 0.0 | 2.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021386 | 0.021386 | 0.021386 | 0.0 | 0.25 Other | | 0.4272 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43299 ave 43299 max 43299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43299 Ave neighs/atom = 373.267 Neighbor list builds = 36 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 : 74391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74391 -486.39844 -486.39844 48.903227 -945.47782 854.70893 237.47857 -486.39844 0 74400 -486.3988 -486.3988 -37.014536 -36.445482 21.636991 -96.235116 -486.3988 0 74500 -486.39885 -486.39885 5.9086245 6.348888 10.947685 0.42930029 -486.39885 0 74600 -486.39885 -486.39885 -1.1435505 0.11277933 -4.043214 0.49978312 -486.39885 0 74700 -486.39885 -486.39885 -0.14419264 -2.2331229 1.2101639 0.590381 -486.39885 0 74800 -486.39885 -486.39885 0.52222092 0.49603175 0.22526038 0.84537064 -486.39885 0 74900 -486.39885 -486.39885 0.00082543841 -0.00038804104 0.0014834714 0.0013808849 -486.39885 0 75000 -486.39885 -486.39885 3.011911e-05 -3.2141719e-06 0.00010802376 -1.4452263e-05 -486.39885 0 75100 -486.39885 -486.39885 5.141519e-09 6.0487878e-06 -3.9983542e-06 -2.0350091e-06 -486.39885 0 75163 -486.39885 -486.39885 -1.8160479e-07 -1.9032452e-07 -1.035778e-07 -2.5091206e-07 -486.39885 0 Loop time of 14.9881 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.398443219 -486.398852256 -486.398852256 Force two-norm initial, final = 1.03232 2.89218e-10 Force max component initial, final = 0.751129 1.99328e-10 Final line search alpha, max atom move = 1 1.99328e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.321 | 13.321 | 13.321 | 0.0 | 88.88 Neigh | 0.28072 | 0.28072 | 0.28072 | 0.0 | 1.87 Comm | 0.36711 | 0.36711 | 0.36711 | 0.0 | 2.45 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.01 Other | | 1.017 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 75163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75163 -486.3465 -486.3465 89.58133 -994.72716 779.1056 484.36555 -486.3465 0 75200 -486.34726 -486.34726 -9.7560193 -54.238637 30.533973 -5.5633938 -486.34726 0 75300 -486.34729 -486.34729 -6.634775 -13.292395 -2.3154205 -4.2965093 -486.34729 0 75400 -486.34729 -486.34729 0.52969033 -0.064881081 0.98198072 0.67197136 -486.34729 0 75500 -486.34729 -486.34729 0.012270029 -0.038125388 0.0540461 0.020889375 -486.34729 0 75600 -486.34729 -486.34729 -0.0020371646 0.011661193 -0.024506353 0.0067336659 -486.34729 0 75700 -486.34729 -486.34729 -1.1633649e-06 4.2786385e-06 3.8372119e-06 -1.1605945e-05 -486.34729 0 75800 -486.34729 -486.34729 -1.2485695e-08 1.0662777e-08 2.0443499e-08 -6.8563362e-08 -486.34729 0 75856 -486.34729 -486.34729 5.5214666e-09 2.8281888e-08 -1.2100624e-07 1.0928875e-07 -486.34729 0 Loop time of 13.7327 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.346500585 -486.347290045 -486.347290045 Force two-norm initial, final = 1.08348 1.32713e-10 Force max component initial, final = 0.790275 9.61097e-11 Final line search alpha, max atom move = 1 9.61097e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 86.51 Neigh | 0.44797 | 0.44797 | 0.44797 | 0.0 | 3.26 Comm | 0.40387 | 0.40387 | 0.40387 | 0.0 | 2.94 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.9994 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 75856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75856 -486.27963 -486.27963 138.85945 -951.75845 735.35492 632.98188 -486.27963 0 75900 -486.2807 -486.2807 -0.46787524 29.894662 -16.470056 -14.828232 -486.2807 0 76000 -486.28075 -486.28075 4.7387454 15.304676 5.9317006 -7.0201399 -486.28075 0 76100 -486.28075 -486.28075 -0.4906403 0.73362569 -2.2631722 0.057625648 -486.28075 0 76200 -486.28075 -486.28075 -0.40019801 -0.02152998 -1.6772856 0.49822155 -486.28075 0 76300 -486.28075 -486.28075 0.18803017 0.16760496 0.24693589 0.14954966 -486.28075 0 76400 -486.28075 -486.28075 0.02085918 0.01757172 0.093574869 -0.048569048 -486.28075 0 76500 -486.28075 -486.28075 -0.0092841925 -0.010729932 -0.022250298 0.0051276517 -486.28075 0 76600 -486.28075 -486.28075 0.00048220448 -0.0024270729 0.0047722855 -0.00089859919 -486.28075 0 76700 -486.28075 -486.28075 -1.4077218e-08 2.2630969e-07 -1.9821085e-07 -7.0330493e-08 -486.28075 0 76764 -486.28075 -486.28075 7.4312148e-09 4.4044368e-08 -5.4360769e-08 3.2610046e-08 -486.28075 0 Loop time of 17.8529 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 = -486.279634697 -486.280746554 -486.280746554 Force two-norm initial, final = 1.09381 8.1968e-11 Force max component initial, final = 0.756174 4.3181e-11 Final line search alpha, max atom move = 1 4.3181e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.778 | 15.778 | 15.778 | 0.0 | 88.37 Neigh | 0.44606 | 0.44606 | 0.44606 | 0.0 | 2.50 Comm | 0.47516 | 0.47516 | 0.47516 | 0.0 | 2.66 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.01 Other | | 1.152 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 61 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 : 76764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76764 -486.20917 -486.20917 164.27299 -848.60679 642.87154 698.55421 -486.20917 0 76800 -486.2103 -486.2103 8.0722975 15.128526 6.598819 2.4895477 -486.2103 0 76900 -486.21035 -486.21035 -14.212759 -11.364782 -13.736261 -17.537235 -486.21035 0 77000 -486.21035 -486.21035 1.3576824 1.3358935 1.2769599 1.4601938 -486.21035 0 77100 -486.21035 -486.21035 -1.61809 -1.7457713 -0.94968383 -2.1588149 -486.21035 0 77200 -486.21035 -486.21035 -0.17115704 -0.36563865 -0.22481814 0.07698568 -486.21035 0 77300 -486.21035 -486.21035 0.0034398924 0.047637398 -0.053037854 0.015720133 -486.21035 0 77400 -486.21035 -486.21035 -0.026816969 -0.002919159 -0.031444903 -0.046086845 -486.21035 0 77500 -486.21035 -486.21035 -0.046808154 -0.0006931629 -0.16438118 0.024649883 -486.21035 0 77600 -486.21035 -486.21035 -0.007413256 -0.0082588702 -0.005144097 -0.0088368006 -486.21035 0 77700 -486.21035 -486.21035 -0.00044871817 -0.0014333497 -0.00072274402 0.00080993923 -486.21035 0 77800 -486.21035 -486.21035 1.3165403e-05 -9.6990982e-06 7.265221e-06 4.1930086e-05 -486.21035 0 77900 -486.21035 -486.21035 4.3511866e-09 -1.3820733e-08 3.5695756e-08 -8.8214626e-09 -486.21035 0 77911 -486.21035 -486.21035 4.946344e-09 -1.8551033e-08 1.6351982e-08 1.7038083e-08 -486.21035 0 Loop time of 22.4466 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.209165041 -486.210353202 -486.210353202 Force two-norm initial, final = 1.02855 3.23392e-11 Force max component initial, final = 0.674271 1.4746e-11 Final line search alpha, max atom move = 1 1.4746e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.956 | 19.956 | 19.956 | 0.0 | 88.90 Neigh | 0.38161 | 0.38161 | 0.38161 | 0.0 | 1.70 Comm | 0.58363 | 0.58363 | 0.58363 | 0.0 | 2.60 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.022921 | 0.022921 | 0.022921 | 0.0 | 0.10 Other | | 1.502 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 77911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77911 -486.14448 -486.14448 169.27526 -688.00722 527.00901 668.82398 -486.14448 0 78000 -486.14546 -486.14546 -14.941802 -12.444374 -37.404835 5.023804 -486.14546 0 78100 -486.14548 -486.14548 -1.3988954 -2.5508447 -4.1774838 2.5316423 -486.14548 0 78200 -486.14548 -486.14548 0.012254755 -0.029010662 0.13313364 -0.067358711 -486.14548 0 78300 -486.14548 -486.14548 0.0026598752 0.013455 -0.016728988 0.011253613 -486.14548 0 78350 -486.14548 -486.14548 0.014246745 0.025950164 0.029436455 -0.012646384 -486.14548 0 Loop time of 8.99229 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.14447897 -486.145476922 -486.145476922 Force two-norm initial, final = 0.886655 4.04805e-05 Force max component initial, final = 0.546714 2.33893e-05 Final line search alpha, max atom move = 1 2.33893e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4509 | 7.4509 | 7.4509 | 0.0 | 82.86 Neigh | 0.48325 | 0.48325 | 0.48325 | 0.0 | 5.37 Comm | 0.30757 | 0.30757 | 0.30757 | 0.0 | 3.42 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.01 Other | | 0.7494 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 78350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78350 -486.09262 -486.09262 126.12452 -532.78635 385.99959 525.16032 -486.09262 0 78400 -486.09323 -486.09323 3.4552086 7.3407052 -0.09726338 3.1221839 -486.09323 0 78500 -486.09324 -486.09324 1.3093922 -0.14286228 6.0535975 -1.9825587 -486.09324 0 78600 -486.09324 -486.09324 0.23880652 0.34503555 0.19776697 0.17361703 -486.09324 0 78700 -486.09324 -486.09324 -0.068170021 0.15205027 -0.047094351 -0.30946599 -486.09324 0 78800 -486.09324 -486.09324 -0.00070944335 -0.00088948819 -0.00058718085 -0.00065166102 -486.09324 0 78900 -486.09324 -486.09324 -4.8649338e-05 -0.00012922133 1.4085963e-05 -3.0812649e-05 -486.09324 0 79000 -486.09324 -486.09324 -4.0850224e-08 1.3385018e-08 7.4092845e-09 -1.4334497e-07 -486.09324 0 79100 -486.09324 -486.09324 -3.6645191e-08 -1.0688769e-07 7.1641339e-08 -7.4689225e-08 -486.09324 0 79159 -486.09324 -486.09324 1.3273068e-08 2.2584817e-09 1.1411307e-08 2.6149415e-08 -486.09324 0 Loop time of 15.8235 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 = -486.092618162 -486.093243869 -486.093243869 Force two-norm initial, final = 0.682965 2.49831e-11 Force max component initial, final = 0.42341 2.07799e-11 Final line search alpha, max atom move = 1 2.07799e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 88.87 Neigh | 0.28765 | 0.28765 | 0.28765 | 0.0 | 1.82 Comm | 0.41525 | 0.41525 | 0.41525 | 0.0 | 2.62 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.01 Other | | 1.056 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 79159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79159 -486.05833 -486.05833 72.347041 -345.96836 235.53201 327.47747 -486.05833 0 79200 -486.05859 -486.05859 -8.0519873 1.389464 -16.950537 -8.5948885 -486.05859 0 79300 -486.0586 -486.0586 -1.018924 -1.5431568 -0.80547422 -0.70814109 -486.0586 0 79400 -486.0586 -486.0586 -0.034954831 -0.59459772 -0.59636913 1.0861024 -486.0586 0 79500 -486.0586 -486.0586 -0.35358684 -0.16571219 0.054878848 -0.94992719 -486.0586 0 79600 -486.0586 -486.0586 -0.1118016 -0.058365845 0.080464095 -0.35750306 -486.0586 0 79700 -486.0586 -486.0586 -0.0014703528 -0.011684272 0.0054818678 0.0017913463 -486.0586 0 79800 -486.0586 -486.0586 0.0093435 0.015641782 0.0029657794 0.0094229384 -486.0586 0 79900 -486.0586 -486.0586 9.1794338e-07 -0.00030287143 0.00038278724 -7.7161982e-05 -486.0586 0 80000 -486.0586 -486.0586 2.5101463e-07 8.9643413e-08 3.641347e-07 2.9926576e-07 -486.0586 0 80051 -486.0586 -486.0586 -7.5698939e-08 6.4942318e-08 -9.5390827e-08 -1.9664831e-07 -486.0586 0 Loop time of 17.7421 on 1 procs for 892 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 = -486.058333902 -486.058595674 -486.058595674 Force two-norm initial, final = 0.43193 1.8772e-10 Force max component initial, final = 0.274964 1.56283e-10 Final line search alpha, max atom move = 1 1.56283e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.01 | 16.01 | 16.01 | 0.0 | 90.24 Neigh | 0.26865 | 0.26865 | 0.26865 | 0.0 | 1.51 Comm | 0.33218 | 0.33218 | 0.33218 | 0.0 | 1.87 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.13 Other | | 1.109 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 80051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80051 -486.04446 -486.04446 20.529652 -140.0116 79.776776 121.82378 -486.04446 0 80100 -486.04451 -486.04451 1.7351666 0.76589663 2.2937744 2.1458286 -486.04451 0 80200 -486.04451 -486.04451 0.081145901 0.085685292 0.055402306 0.1023501 -486.04451 0 80300 -486.04451 -486.04451 0.020323351 0.022203006 0.036102653 0.0026643941 -486.04451 0 80400 -486.04451 -486.04451 4.884041e-05 0.00021289096 -0.0001756853 0.00010931557 -486.04451 0 80495 -486.04451 -486.04451 -8.9047314e-08 -4.3983686e-07 5.1677539e-07 -3.4408047e-07 -486.04451 0 Loop time of 8.66277 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.044464629 -486.04450929 -486.04450929 Force two-norm initial, final = 0.165 6.06919e-10 Force max component initial, final = 0.111281 4.10727e-10 Final line search alpha, max atom move = 1 4.10727e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7274 | 7.7274 | 7.7274 | 0.0 | 89.20 Neigh | 0.14758 | 0.14758 | 0.14758 | 0.0 | 1.70 Comm | 0.2168 | 0.2168 | 0.2168 | 0.0 | 2.50 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.5699 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 80495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80495 -486.05213 -486.05213 -13.271794 93.694776 -57.541639 -75.968518 -486.05213 0 80500 -486.05215 -486.05215 -22.441246 -16.156293 -34.657989 -16.509456 -486.05215 0 80600 -486.05215 -486.05215 1.2093538 2.5164043 2.3417483 -1.2300912 -486.05215 0 80700 -486.05215 -486.05215 0.37743371 0.19607354 -0.10579694 1.0420245 -486.05215 0 80800 -486.05215 -486.05215 0.46347104 0.54735924 0.69646715 0.14658674 -486.05215 0 80900 -486.05215 -486.05215 0.0051576349 0.026806804 -0.033288921 0.021955022 -486.05215 0 81000 -486.05215 -486.05215 0.00029455243 0.00031989658 0.00018614658 0.00037761413 -486.05215 0 81100 -486.05215 -486.05215 5.0806239e-05 3.2220666e-05 -2.8311903e-05 0.00014850995 -486.05215 0 81200 -486.05215 -486.05215 -9.0043573e-09 -1.2740763e-08 -1.1625279e-08 -2.6470309e-09 -486.05215 0 81300 -486.05215 -486.05215 -4.1738729e-08 -4.0229113e-08 -5.202333e-08 -3.2963746e-08 -486.05215 0 81349 -486.05215 -486.05215 1.3466569e-08 1.5043029e-08 2.3431429e-08 1.9252483e-09 -486.05215 0 Loop time of 16.5052 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.052133577 -486.052154549 -486.052154549 Force two-norm initial, final = 0.10948 3.26555e-11 Force max component initial, final = 0.0744695 1.86237e-11 Final line search alpha, max atom move = 1 1.86237e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.986 | 14.986 | 14.986 | 0.0 | 90.79 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 0.76 Comm | 0.31834 | 0.31834 | 0.31834 | 0.0 | 1.93 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 1.074 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 81349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81349 -486.08069 -486.08069 -65.820389 305.78207 -224.72226 -278.52098 -486.08069 0 81400 -486.08088 -486.08088 -4.3338688 0.30656958 -12.008653 -1.2995226 -486.08088 0 81500 -486.08089 -486.08089 0.52470676 -0.83104128 0.5838993 1.8212622 -486.08089 0 81600 -486.08089 -486.08089 0.28687328 0.48957955 0.77708095 -0.40604065 -486.08089 0 81700 -486.08089 -486.08089 -0.0054345877 -0.0044917526 -0.00029562416 -0.011516386 -486.08089 0 81800 -486.08089 -486.08089 -2.5802172e-06 2.0411149e-05 0.00016093594 -0.00018908774 -486.08089 0 81900 -486.08089 -486.08089 8.2628773e-08 -5.600643e-08 9.4920894e-08 2.0897185e-07 -486.08089 0 82000 -486.08089 -486.08089 4.1257688e-08 5.0876646e-08 5.9879639e-08 1.301678e-08 -486.08089 0 82100 -486.08089 -486.08089 -6.2709612e-09 -1.5865502e-08 6.626587e-09 -9.5739682e-09 -486.08089 0 82149 -486.08089 -486.08089 1.7360128e-09 1.2859267e-09 -8.9320317e-10 4.8153147e-09 -486.08089 0 Loop time of 15.7514 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.08068932 -486.08088947 -486.08088947 Force two-norm initial, final = 0.382228 4.97619e-12 Force max component initial, final = 0.243036 3.82735e-12 Final line search alpha, max atom move = 1 3.82735e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.917 | 13.917 | 13.917 | 0.0 | 88.35 Neigh | 0.28795 | 0.28795 | 0.28795 | 0.0 | 1.83 Comm | 0.47944 | 0.47944 | 0.47944 | 0.0 | 3.04 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.14 Other | | 1.044 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 82149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82149 -486.12788 -486.12788 -93.315182 494.26526 -336.46565 -437.74515 -486.12788 0 82200 -486.12835 -486.12835 0.48150988 8.5345703 12.886466 -19.976506 -486.12835 0 82300 -486.12838 -486.12838 0.21194834 -0.52284783 2.1144795 -0.95578668 -486.12838 0 82400 -486.12838 -486.12838 -0.30357533 -0.26378491 0.03227096 -0.67921204 -486.12838 0 82500 -486.12838 -486.12838 -0.11959781 -0.24526151 -0.1904219 0.076889992 -486.12838 0 82600 -486.12838 -486.12838 -0.0064664103 -0.013191097 -0.0025156676 -0.0036924661 -486.12838 0 82700 -486.12838 -486.12838 6.488574e-05 -0.0002267281 0.00056217916 -0.00014079384 -486.12838 0 82782 -486.12838 -486.12838 0.00019878115 0.00013459295 0.00020539065 0.00025635983 -486.12838 0 Loop time of 12.9024 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.12788385 -486.128382824 -486.128382824 Force two-norm initial, final = 0.601877 2.83488e-07 Force max component initial, final = 0.392828 2.0376e-07 Final line search alpha, max atom move = 1 2.0376e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.091 | 11.091 | 11.091 | 0.0 | 85.96 Neigh | 0.59247 | 0.59247 | 0.59247 | 0.0 | 4.59 Comm | 0.44696 | 0.44696 | 0.44696 | 0.0 | 3.46 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.01 Other | | 0.7701 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 82782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82782 -486.18934 -486.18934 -139.87686 649.77618 -479.7724 -589.63434 -486.18934 0 82800 -486.19008 -486.19008 -25.834879 -95.204176 -19.612738 37.312277 -486.19008 0 82900 -486.1902 -486.1902 -2.5420647 -3.9906082 -2.5632315 -1.0723544 -486.1902 0 83000 -486.1902 -486.1902 -0.076371617 -0.35151807 -0.14914287 0.27154609 -486.1902 0 83100 -486.1902 -486.1902 -0.036122281 -0.034481589 -0.036302097 -0.037583157 -486.1902 0 83200 -486.1902 -486.1902 -4.0895605e-06 2.9515289e-06 1.3068117e-05 -2.8288327e-05 -486.1902 0 83297 -486.1902 -486.1902 -3.5338191e-08 -3.3852595e-08 -3.9876054e-08 -3.2285924e-08 -486.1902 0 Loop time of 10.573 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 = -486.189339519 -486.190204986 -486.190204986 Force two-norm initial, final = 0.810664 5.94294e-11 Force max component initial, final = 0.516396 3.16934e-11 Final line search alpha, max atom move = 1 3.16934e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1761 | 9.1761 | 9.1761 | 0.0 | 86.79 Neigh | 0.53662 | 0.53662 | 0.53662 | 0.0 | 5.08 Comm | 0.22383 | 0.22383 | 0.22383 | 0.0 | 2.12 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.01 Other | | 0.6351 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83297 -486.25847 -486.25847 -135.27985 815.05579 -588.21409 -632.68125 -486.25847 0 83300 -486.25875 -486.25875 66.036403 -17.662084 450.97504 -235.20375 -486.25875 0 83400 -486.25955 -486.25955 2.3915242 -19.905273 3.3916789 23.688167 -486.25955 0 83500 -486.25955 -486.25955 -0.18959098 -1.4244673 1.4093549 -0.55366061 -486.25955 0 83600 -486.25955 -486.25955 -1.0156566 -2.0460301 -0.42938829 -0.57155134 -486.25955 0 83700 -486.25955 -486.25955 0.028761099 -0.21474634 -0.010423503 0.31145314 -486.25955 0 83800 -486.25955 -486.25955 -0.00065530959 -0.00099549635 -0.0010997827 0.00012935023 -486.25955 0 83900 -486.25955 -486.25955 -2.0722035e-05 6.985382e-05 -0.00010310307 -2.8916852e-05 -486.25955 0 83967 -486.25955 -486.25955 5.3368246e-06 -6.3606606e-07 1.6692554e-06 1.4977285e-05 -486.25955 0 Loop time of 13.5358 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.258467643 -486.259553867 -486.259553867 Force two-norm initial, final = 0.960217 1.20367e-08 Force max component initial, final = 0.647696 1.1903e-08 Final line search alpha, max atom move = 1 1.1903e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 86.13 Neigh | 0.48083 | 0.48083 | 0.48083 | 0.0 | 3.55 Comm | 0.35858 | 0.35858 | 0.35858 | 0.0 | 2.65 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 1.036 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 83967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83967 -486.3261 -486.3261 -171.71623 868.98647 -710.7351 -673.40006 -486.3261 0 84000 -486.32718 -486.32718 1.6444508 6.8747975 9.7811751 -11.72262 -486.32718 0 84100 -486.32725 -486.32725 -1.0678124 -0.45531444 3.2122565 -5.9603793 -486.32725 0 84200 -486.32725 -486.32725 -1.2097341 -5.3039372 -1.9460857 3.6208206 -486.32725 0 84300 -486.32725 -486.32725 1.9275263 2.4284803 0.35844555 2.9956531 -486.32725 0 84400 -486.32725 -486.32725 -0.090889082 -0.10335036 -0.071105383 -0.098211504 -486.32725 0 84500 -486.32725 -486.32725 0.00013731098 -0.0015293629 -0.0018270736 0.0037683694 -486.32725 0 84600 -486.32725 -486.32725 1.5846865e-05 6.2653995e-05 -2.8667974e-05 1.3554574e-05 -486.32725 0 84700 -486.32725 -486.32725 -9.223438e-08 -4.0106886e-08 -1.3361138e-07 -1.0298488e-07 -486.32725 0 84799 -486.32725 -486.32725 1.4745039e-09 9.4373509e-10 1.0419172e-09 2.4378594e-09 -486.32725 0 Loop time of 16.5305 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.326095093 -486.327252423 -486.327252423 Force two-norm initial, final = 1.05475 5.26517e-12 Force max component initial, final = 0.6905 1.93729e-12 Final line search alpha, max atom move = 1 1.93729e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 87.46 Neigh | 0.36911 | 0.36911 | 0.36911 | 0.0 | 2.23 Comm | 0.56601 | 0.56601 | 0.56601 | 0.0 | 3.42 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.01 Other | | 1.136 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 84799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84799 -486.3818 -486.3818 -109.47892 955.01171 -756.81544 -526.63303 -486.3818 0 84800 -486.38208 -486.38208 124.98657 136.86274 3.8531293 234.24384 -486.38208 0 84900 -486.38267 -486.38267 -10.937053 -18.256221 -8.6458356 -5.9091014 -486.38267 0 85000 -486.38268 -486.38268 0.49110749 -1.7142871 -1.1425699 4.3301795 -486.38268 0 85100 -486.38268 -486.38268 2.0172501 3.6728864 1.7786658 0.60019802 -486.38268 0 85200 -486.38268 -486.38268 -0.096234671 -0.74337893 0.014850116 0.4398248 -486.38268 0 85300 -486.38268 -486.38268 -0.0012509689 0.0062046358 -0.0052507411 -0.0047068016 -486.38268 0 85378 -486.38268 -486.38268 -4.7148033e-05 -0.00011980971 0.0001284473 -0.0001500817 -486.38268 0 Loop time of 11.7537 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.38180432 -486.382676749 -486.382676749 Force two-norm initial, final = 1.06426 3.6318e-07 Force max component initial, final = 0.758783 1.19254e-07 Final line search alpha, max atom move = 1 1.19254e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 87.41 Neigh | 0.45165 | 0.45165 | 0.45165 | 0.0 | 3.84 Comm | 0.30598 | 0.30598 | 0.30598 | 0.0 | 2.60 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.7203 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 85378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85378 -486.41379 -486.41379 -72.783824 928.57411 -833.57812 -313.34746 -486.41379 0 85400 -486.41424 -486.41424 -50.715515 -39.840061 -63.038564 -49.267919 -486.41424 0 85500 -486.41427 -486.41427 -0.07239455 2.1080703 -9.3110699 6.9858159 -486.41427 0 85600 -486.41427 -486.41427 1.6624471 2.2472393 2.4049521 0.33514993 -486.41427 0 85700 -486.41427 -486.41427 0.46738509 -0.083942044 0.72633111 0.7597662 -486.41427 0 85800 -486.41427 -486.41427 -0.91573163 -1.1144533 -0.15918427 -1.4735573 -486.41427 0 85900 -486.41427 -486.41427 0.012951532 0.24303544 0.056174518 -0.26035536 -486.41427 0 86000 -486.41427 -486.41427 0.0031140241 -0.020442978 0.044521426 -0.014736375 -486.41427 0 86100 -486.41427 -486.41427 -0.00059353632 -0.0020510918 0.00044550369 -0.00017502084 -486.41427 0 86200 -486.41427 -486.41427 2.5263337e-08 2.4856143e-07 -1.487859e-07 -2.3985516e-08 -486.41427 0 86300 -486.41427 -486.41427 6.8191e-09 -2.9843108e-08 4.172301e-08 8.5773975e-09 -486.41427 0 86307 -486.41427 -486.41427 -2.1340763e-08 -2.2820555e-08 -1.2373325e-08 -2.882841e-08 -486.41427 0 Loop time of 18.2633 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.413787222 -486.414271277 -486.414271277 Force two-norm initial, final = 1.02561 3.30819e-11 Force max component initial, final = 0.737731 2.29046e-11 Final line search alpha, max atom move = 1 2.29046e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.353 | 16.353 | 16.353 | 0.0 | 89.54 Neigh | 0.26126 | 0.26126 | 0.26126 | 0.0 | 1.43 Comm | 0.52246 | 0.52246 | 0.52246 | 0.0 | 2.86 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.01 Other | | 1.124 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 86307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86307 -486.41036 -486.41036 8.4727114 851.43848 -861.41344 35.393096 -486.41036 0 86400 -486.41064 -486.41064 0.67742177 1.548014 -0.29769776 0.78194907 -486.41064 0 86500 -486.41064 -486.41064 0.32933621 -0.55896427 1.0459973 0.50097556 -486.41064 0 86600 -486.41064 -486.41064 0.3871296 -0.42555986 0.55881715 1.0281315 -486.41064 0 86700 -486.41064 -486.41064 -0.22707844 -0.083593799 -0.67721179 0.079570277 -486.41064 0 86800 -486.41064 -486.41064 -0.0038641926 -0.0044279267 -0.005471186 -0.001693465 -486.41064 0 86900 -486.41064 -486.41064 0.0002121177 -3.2499091e-05 -1.1727225e-05 0.00068057943 -486.41064 0 87000 -486.41064 -486.41064 1.3546579e-05 3.145013e-05 4.9379935e-05 -4.0190328e-05 -486.41064 0 87100 -486.41064 -486.41064 8.030265e-09 2.5543954e-09 -7.236476e-09 2.8772876e-08 -486.41064 0 87112 -486.41064 -486.41064 1.5677303e-08 5.2714509e-08 -9.0940769e-08 8.5258169e-08 -486.41064 0 Loop time of 15.61 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.410363314 -486.410637111 -486.410637111 Force two-norm initial, final = 0.963141 1.08746e-10 Force max component initial, final = 0.684346 7.22739e-11 Final line search alpha, max atom move = 1 7.22739e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.969 | 13.969 | 13.969 | 0.0 | 89.49 Neigh | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.72 Comm | 0.48908 | 0.48908 | 0.48908 | 0.0 | 3.13 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.083251 | 0.083251 | 0.083251 | 0.0 | 0.53 Other | | 0.9564 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 87112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87112 -486.3627 -486.3627 91.37785 672.64908 -847.80346 449.28793 -486.3627 0 87200 -486.36338 -486.36338 2.7102496 5.0827664 1.2195843 1.8283982 -486.36338 0 87300 -486.36338 -486.36338 1.9017111 1.6953659 1.0902559 2.9195115 -486.36338 0 87400 -486.36338 -486.36338 -0.0082991899 -0.05230631 0.30534401 -0.27793527 -486.36338 0 87500 -486.36338 -486.36338 -0.00021885713 -0.00031348067 -6.8397439e-05 -0.00027469328 -486.36338 0 87600 -486.36338 -486.36338 -1.5399237e-06 -1.8543141e-06 -1.5854807e-06 -1.1799763e-06 -486.36338 0 87700 -486.36338 -486.36338 3.3968446e-09 -1.8062083e-08 9.0467438e-09 1.9205873e-08 -486.36338 0 87728 -486.36338 -486.36338 2.0146557e-09 -1.0812691e-09 2.7309018e-09 4.3943343e-09 -486.36338 0 Loop time of 12.1872 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.362697938 -486.363379364 -486.363379364 Force two-norm initial, final = 0.93976 4.91517e-12 Force max component initial, final = 0.673541 3.49085e-12 Final line search alpha, max atom move = 1 3.49085e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 87.73 Neigh | 0.26073 | 0.26073 | 0.26073 | 0.0 | 2.14 Comm | 0.43246 | 0.43246 | 0.43246 | 0.0 | 3.55 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.8008 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 87728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87728 -486.2668 -486.2668 207.62658 475.03821 -790.23787 938.0794 -486.2668 0 87800 -486.26886 -486.26886 30.073242 -16.220171 64.086459 42.353437 -486.26886 0 87900 -486.26889 -486.26889 0.16855794 -2.2280184 5.6833386 -2.9496463 -486.26889 0 88000 -486.26889 -486.26889 -0.45428787 1.3710244 -1.6612311 -1.0726569 -486.26889 0 88100 -486.26889 -486.26889 0.0086520852 -0.087251889 0.10763408 0.0055740629 -486.26889 0 88138 -486.26889 -486.26889 0.0028200662 -0.010696946 -0.007836086 0.02699323 -486.26889 0 Loop time of 8.43149 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.266797872 -486.268888034 -486.268888034 Force two-norm initial, final = 1.07576 2.41484e-05 Force max component initial, final = 0.745302 2.14432e-05 Final line search alpha, max atom move = 1 2.14432e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3175 | 7.3175 | 7.3175 | 0.0 | 86.79 Neigh | 0.46694 | 0.46694 | 0.46694 | 0.0 | 5.54 Comm | 0.22291 | 0.22291 | 0.22291 | 0.0 | 2.64 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.01 Other | | 0.4231 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 88138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88138 -486.12466 -486.12466 322.25112 262.48151 -705.80165 1410.0735 -486.12466 0 88200 -486.12884 -486.12884 7.1058534 -55.737647 55.127794 21.927413 -486.12884 0 88300 -486.12899 -486.12899 -4.2516008 1.3046933 -2.8431693 -11.216326 -486.12899 0 88400 -486.12899 -486.12899 -5.4556384 -1.3958144 -9.834684 -5.1364168 -486.12899 0 88500 -486.12899 -486.12899 -1.0983517 -0.76000254 -1.002616 -1.5324365 -486.12899 0 88600 -486.12899 -486.12899 0.086045471 0.27804398 -0.17422167 0.1543141 -486.12899 0 88700 -486.12899 -486.12899 -0.00915393 -0.019535981 0.0046638394 -0.012589649 -486.12899 0 88800 -486.12899 -486.12899 9.5806294e-05 0.00015740737 2.4812201e-05 0.00010519931 -486.12899 0 Loop time of 13.6031 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.124657877 -486.128990945 -486.128990945 Force two-norm initial, final = 1.3264 1.63544e-07 Force max component initial, final = 1.12043 1.2509e-07 Final line search alpha, max atom move = 1 1.2509e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 84.35 Neigh | 0.87258 | 0.87258 | 0.87258 | 0.0 | 6.41 Comm | 0.37301 | 0.37301 | 0.37301 | 0.0 | 2.74 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.8811 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 98 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 : 88800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88800 -485.94354 -485.94354 413.00871 18.469596 -621.23633 1841.7929 -485.94354 0 88900 -485.95053 -485.95053 -54.26719 -36.703301 -100.71494 -25.383327 -485.95053 0 89000 -485.95056 -485.95056 -0.8599844 -2.2304766 1.4626377 -1.8121144 -485.95056 0 89100 -485.95057 -485.95057 1.8793291 -0.21334999 3.9647556 1.8865817 -485.95057 0 89200 -485.95057 -485.95057 -0.014586311 0.15231523 -0.033877675 -0.16219648 -485.95057 0 89293 -485.95057 -485.95057 0.0037129395 -0.00044475762 -0.0030885682 0.014672144 -485.95057 0 Loop time of 10.0908 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.943535395 -485.950565684 -485.950565684 Force two-norm initial, final = 1.62163 2.27091e-05 Force max component initial, final = 1.46374 1.16579e-05 Final line search alpha, max atom move = 1 1.16579e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7906 | 8.7906 | 8.7906 | 0.0 | 87.11 Neigh | 0.52044 | 0.52044 | 0.52044 | 0.0 | 5.16 Comm | 0.18991 | 0.18991 | 0.18991 | 0.0 | 1.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.01 Other | | 0.5886 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 89293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89293 -485.73492 -485.73492 470.09898 -227.93894 -519.56936 2157.8052 -485.73492 0 89300 -485.74133 -485.74133 124.41715 108.8077 -606.09198 870.53573 -485.74133 0 89400 -485.7443 -485.7443 -8.5789497 -6.1951122 -48.854214 29.312477 -485.7443 0 89500 -485.74432 -485.74432 1.8779914 1.4006248 7.2642522 -3.0309029 -485.74432 0 89600 -485.74432 -485.74432 -4.3181011 -7.432555 -4.6436604 -0.87808792 -485.74432 0 89700 -485.74432 -485.74432 -0.48767586 0.22215625 -1.4063557 -0.2788281 -485.74432 0 89800 -485.74432 -485.74432 -0.0073131463 -0.016352281 -0.0035340463 -0.0020531117 -485.74432 0 89900 -485.74432 -485.74432 -0.0045248539 0.00084580134 -0.0098902797 -0.0045300834 -485.74432 0 90000 -485.74432 -485.74432 -0.00079144123 -0.00079156196 -0.0007890378 -0.00079372392 -485.74432 0 90100 -485.74432 -485.74432 -2.265099e-08 1.4538079e-09 -3.8564786e-08 -3.0841991e-08 -485.74432 0 90200 -485.74432 -485.74432 -1.2321055e-09 -3.1990545e-09 -2.4461633e-09 1.9489014e-09 -485.74432 0 Loop time of 18.2263 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.734919714 -485.7443232 -485.7443232 Force two-norm initial, final = 1.86483 6.5935e-12 Force max component initial, final = 1.71528 2.54408e-12 Final line search alpha, max atom move = 1 2.54408e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.86 | 15.86 | 15.86 | 0.0 | 87.02 Neigh | 0.74542 | 0.74542 | 0.74542 | 0.0 | 4.09 Comm | 0.46254 | 0.46254 | 0.46254 | 0.0 | 2.54 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.042886 | 0.042886 | 0.042886 | 0.0 | 0.24 Other | | 1.115 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 90200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90200 -485.51134 -485.51134 489.87737 -453.72541 -428.55375 2351.9113 -485.51134 0 90300 -485.52216 -485.52216 -2.5081143 0.35680783 -4.0117335 -3.8694173 -485.52216 0 90400 -485.5222 -485.5222 0.38161953 -0.14374202 6.6650368 -5.3764362 -485.5222 0 90500 -485.5222 -485.5222 0.45722566 -0.44627281 0.79827462 1.0196752 -485.5222 0 90600 -485.5222 -485.5222 -2.0311046 -1.6021832 -2.6341364 -1.8569942 -485.5222 0 90700 -485.5222 -485.5222 -0.037047554 -0.048358426 -0.018849016 -0.04393522 -485.5222 0 90800 -485.5222 -485.5222 -0.0068473353 -0.014272409 0.013992527 -0.020262124 -485.5222 0 90900 -485.5222 -485.5222 -0.037813276 -0.015918815 -0.069016612 -0.0285044 -485.5222 0 91000 -485.5222 -485.5222 -3.1325838e-06 4.9851055e-05 -2.704776e-05 -3.2201047e-05 -485.5222 0 91100 -485.5222 -485.5222 -2.0439226e-09 -1.7810155e-10 -3.4331612e-08 2.8377946e-08 -485.5222 0 91147 -485.5222 -485.5222 2.7499141e-08 3.3019831e-08 1.9831119e-08 2.9646472e-08 -485.5222 0 Loop time of 18.8185 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.511339907 -485.522204653 -485.522204653 Force two-norm initial, final = 2.03355 4.35421e-11 Force max component initial, final = 1.87011 2.62692e-11 Final line search alpha, max atom move = 1 2.62692e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 87.53 Neigh | 0.48007 | 0.48007 | 0.48007 | 0.0 | 2.55 Comm | 0.59397 | 0.59397 | 0.59397 | 0.0 | 3.16 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 1.27 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 91147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91147 -485.28473 -485.28473 511.93228 -565.70642 -342.98631 2444.4896 -485.28473 0 91200 -485.29567 -485.29567 42.558372 189.73191 9.7608183 -71.817614 -485.29567 0 91300 -485.29603 -485.29603 -0.30646726 -0.51006118 -1.0757963 0.66645569 -485.29603 0 91400 -485.29603 -485.29603 3.0490441 6.4252247 8.6207397 -5.8988321 -485.29603 0 91500 -485.29603 -485.29603 0.66452788 2.2417908 -1.442212 1.1940048 -485.29603 0 91600 -485.29604 -485.29604 0.67833237 -0.041553323 0.84784171 1.2287087 -485.29604 0 91700 -485.29604 -485.29604 0.041777254 0.019616851 0.045294117 0.060420796 -485.29604 0 91800 -485.29604 -485.29604 0.00046248627 0.0040040684 0.0055512422 -0.0081678518 -485.29604 0 91900 -485.29604 -485.29604 2.458775e-06 0.00047106633 -0.00042008698 -4.3603026e-05 -485.29604 0 92000 -485.29604 -485.29604 -2.6910887e-09 3.8589991e-10 -7.060405e-09 -1.3987611e-09 -485.29604 0 92072 -485.29604 -485.29604 -4.8940302e-10 -7.3835788e-10 1.6761275e-09 -2.4059787e-09 -485.29604 0 Loop time of 18.6612 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.284728737 -485.296035128 -485.296035128 Force two-norm initial, final = 2.11446 5.40716e-12 Force max component initial, final = 1.94432 1.91327e-12 Final line search alpha, max atom move = 1 1.91327e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 85.28 Neigh | 0.9602 | 0.9602 | 0.9602 | 0.0 | 5.15 Comm | 0.63225 | 0.63225 | 0.63225 | 0.0 | 3.39 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.12 Other | | 1.131 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 100 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 : 92072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92072 -485.06525 -485.06525 494.35365 -667.07983 -268.29742 2418.4382 -485.06525 0 92100 -485.07519 -485.07519 -372.21538 -361.43372 -437.96908 -317.24335 -485.07519 0 92200 -485.07599 -485.07599 2.4103948 4.6685336 -0.45757882 3.0202298 -485.07599 0 92300 -485.076 -485.076 3.2878684 -1.8587408 2.1457336 9.5766125 -485.076 0 92400 -485.076 -485.076 -0.57697357 0.41734275 -0.1732868 -1.9749767 -485.076 0 92500 -485.076 -485.076 -0.12433476 -0.2045262 -0.11005939 -0.058418699 -485.076 0 92600 -485.076 -485.076 1.2737181e-05 0.00021548824 -0.00033699188 0.00015971518 -485.076 0 92700 -485.076 -485.076 1.9921503e-06 2.4254367e-05 5.067619e-06 -2.3345535e-05 -485.076 0 92800 -485.076 -485.076 -3.8742876e-08 3.8818007e-07 -2.2224199e-07 -2.8216671e-07 -485.076 0 92900 -485.076 -485.076 1.8697023e-08 7.0506204e-08 -3.5961895e-08 2.1546759e-08 -485.076 0 92922 -485.076 -485.076 -2.6557343e-08 -4.5669147e-08 -1.0094659e-09 -3.2993416e-08 -485.076 0 Loop time of 17.4501 on 1 procs for 850 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 = -485.065246521 -485.075997548 -485.075997548 Force two-norm initial, final = 2.10374 4.60408e-11 Force max component initial, final = 1.92423 3.63575e-11 Final line search alpha, max atom move = 1 3.63575e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.19 | 15.19 | 15.19 | 0.0 | 87.05 Neigh | 0.68503 | 0.68503 | 0.68503 | 0.0 | 3.93 Comm | 0.54793 | 0.54793 | 0.54793 | 0.0 | 3.14 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.13 Other | | 1.005 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 92922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92922 -484.8607 -484.8607 466.10624 -686.98252 -209.06475 2294.366 -484.8607 0 93000 -484.87001 -484.87001 -5.2299168 39.791462 -7.6310106 -47.850202 -484.87001 0 93100 -484.87012 -484.87012 0.15509043 12.500261 -16.158067 4.1230769 -484.87012 0 93200 -484.87013 -484.87013 0.38844188 -0.89851105 2.12785 -0.064013324 -484.87013 0 93300 -484.87013 -484.87013 -0.22761997 -0.20413373 -0.30869769 -0.17002849 -484.87013 0 93400 -484.87013 -484.87013 0.024518851 0.048354018 0.033832625 -0.0086300911 -484.87013 0 93500 -484.87013 -484.87013 -0.00037506447 -0.00053051388 -0.00077859995 0.00018392042 -484.87013 0 93600 -484.87013 -484.87013 1.1907611e-05 2.2601332e-05 1.5930317e-05 -2.8088153e-06 -484.87013 0 93700 -484.87013 -484.87013 -3.7646819e-08 -2.8939109e-09 -1.0177479e-07 -8.2717572e-09 -484.87013 0 93727 -484.87013 -484.87013 -1.3197575e-08 -1.4843908e-09 -4.7961911e-08 9.8535765e-09 -484.87013 0 Loop time of 17.2201 on 1 procs for 805 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 = -484.860704566 -484.870126976 -484.870126976 Force two-norm initial, final = 2.00246 3.97477e-11 Force max component initial, final = 1.82612 3.81836e-11 Final line search alpha, max atom move = 1 3.81836e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.825 | 14.825 | 14.825 | 0.0 | 86.09 Neigh | 0.92398 | 0.92398 | 0.92398 | 0.0 | 5.37 Comm | 0.31072 | 0.31072 | 0.31072 | 0.0 | 1.80 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.039121 | 0.039121 | 0.039121 | 0.0 | 0.23 Other | | 1.121 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 93727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93727 -484.67694 -484.67694 422.83016 -663.7157 -157.45771 2089.6639 -484.67694 0 93800 -484.68448 -484.68448 15.132068 15.068655 17.510776 12.816773 -484.68448 0 93900 -484.6846 -484.6846 6.1453478 18.043066 5.3896724 -4.9966949 -484.6846 0 94000 -484.6846 -484.6846 1.9098347 4.2387559 1.7678263 -0.27707804 -484.6846 0 94100 -484.68461 -484.68461 1.0199182 -0.86767827 5.1613431 -1.2339102 -484.68461 0 94200 -484.68461 -484.68461 -0.0062264972 0.0071102509 -0.025018521 -0.00077122163 -484.68461 0 94300 -484.68461 -484.68461 -0.0012372596 0.0075800415 -0.0027052678 -0.0085865524 -484.68461 0 94400 -484.68461 -484.68461 -0.0014412005 -0.00078805485 -0.0011999631 -0.0023355835 -484.68461 0 94500 -484.68461 -484.68461 -3.6634489e-07 -3.9171647e-07 -3.3114981e-07 -3.7616839e-07 -484.68461 0 94594 -484.68461 -484.68461 1.1704949e-08 1.1713022e-08 1.4685677e-08 8.7161475e-09 -484.68461 0 Loop time of 18.8069 on 1 procs for 867 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 = -484.676944152 -484.684605463 -484.684605463 Force two-norm initial, final = 1.82926 1.86181e-11 Force max component initial, final = 1.66372 1.1695e-11 Final line search alpha, max atom move = 1 1.1695e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.893 | 15.893 | 15.893 | 0.0 | 84.51 Neigh | 1.0294 | 1.0294 | 1.0294 | 0.0 | 5.47 Comm | 0.49675 | 0.49675 | 0.49675 | 0.0 | 2.64 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.063424 | 0.063424 | 0.063424 | 0.0 | 0.34 Other | | 1.324 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 94594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94594 -484.51846 -484.51846 367.13433 -617.51786 -107.90883 1826.8297 -484.51846 0 94600 -484.52238 -484.52238 12.02207 -55.320239 97.256989 -5.8705392 -484.52238 0 94700 -484.52419 -484.52419 -2.2305332 3.3891124 -21.864577 11.783865 -484.52419 0 94800 -484.52421 -484.52421 -0.33173804 -2.6316407 4.590093 -2.9536665 -484.52421 0 94900 -484.52421 -484.52421 -0.051067258 0.090289637 -0.086194014 -0.1572974 -484.52421 0 95000 -484.52421 -484.52421 0.021552877 0.070036068 -0.19020496 0.18482752 -484.52421 0 95100 -484.52421 -484.52421 0.00011605454 0.00049806804 0.00012879185 -0.00027869628 -484.52421 0 95200 -484.52421 -484.52421 7.4943429e-05 -7.5406007e-06 6.0828911e-05 0.00017154198 -484.52421 0 95245 -484.52421 -484.52421 -6.0923468e-05 -7.1352672e-05 -4.2529499e-05 -6.8888233e-05 -484.52421 0 Loop time of 13.8293 on 1 procs for 651 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 = -484.518455401 -484.524208077 -484.524208077 Force two-norm initial, final = 1.60544 8.61896e-08 Force max component initial, final = 1.4549 5.68506e-08 Final line search alpha, max atom move = 1 5.68506e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.117 | 12.117 | 12.117 | 0.0 | 87.62 Neigh | 0.56087 | 0.56087 | 0.56087 | 0.0 | 4.06 Comm | 0.29449 | 0.29449 | 0.29449 | 0.0 | 2.13 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.8552 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 95245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95245 -484.38835 -484.38835 306.66116 -519.72338 -74.05704 1513.7639 -484.38835 0 95300 -484.39212 -484.39212 1.4819105 -31.58345 38.230878 -2.201696 -484.39212 0 95400 -484.39226 -484.39226 0.76939296 5.311759 -0.66605733 -2.3375228 -484.39226 0 95500 -484.39226 -484.39226 0.75893803 7.8008458 -0.36349397 -5.1605377 -484.39226 0 95600 -484.39226 -484.39226 0.21349798 0.22287845 0.20559939 0.21201611 -484.39226 0 95650 -484.39226 -484.39226 0.0074986948 0.0077499315 0.0057422805 0.0090038725 -484.39226 0 Loop time of 8.65762 on 1 procs for 405 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 = -484.388348484 -484.392261253 -484.392261253 Force two-norm initial, final = 1.33117 1.22685e-05 Force max component initial, final = 1.20589 7.17204e-06 Final line search alpha, max atom move = 1 7.17204e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4568 | 7.4568 | 7.4568 | 0.0 | 86.13 Neigh | 0.46396 | 0.46396 | 0.46396 | 0.0 | 5.36 Comm | 0.22249 | 0.22249 | 0.22249 | 0.0 | 2.57 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.5133 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 95650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95650 -484.2886 -484.2886 240.6143 -400.57116 -61.286867 1183.7009 -484.2886 0 95700 -484.29087 -484.29087 39.255569 91.466293 -43.524538 69.824951 -484.29087 0 95800 -484.29092 -484.29092 -1.9020119 2.2384851 3.7098777 -11.654399 -484.29092 0 95900 -484.29093 -484.29093 1.0979439 2.2936128 5.0477196 -4.0475007 -484.29093 0 96000 -484.29093 -484.29093 0.48261252 -0.39790919 2.4072245 -0.56147774 -484.29093 0 96100 -484.29093 -484.29093 -0.017287361 -0.025540423 0.0086714469 -0.034993108 -484.29093 0 96188 -484.29093 -484.29093 -0.00014165755 0.0060029058 -0.0026762158 -0.0037516627 -484.29093 0 Loop time of 11.0104 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.288596483 -484.29093046 -484.29093046 Force two-norm initial, final = 1.03824 6.64456e-06 Force max component initial, final = 0.943167 4.78443e-06 Final line search alpha, max atom move = 1 4.78443e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5657 | 9.5657 | 9.5657 | 0.0 | 86.88 Neigh | 0.59618 | 0.59618 | 0.59618 | 0.0 | 5.41 Comm | 0.24474 | 0.24474 | 0.24474 | 0.0 | 2.22 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.6023 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 96188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96188 -484.2206 -484.2206 170.55157 -267.73204 -37.410126 816.79688 -484.2206 0 96200 -484.2215 -484.2215 11.705087 -195.91519 197.47956 33.550889 -484.2215 0 96300 -484.22171 -484.22171 3.0738343 6.081731 3.3336744 -0.19390253 -484.22171 0 96400 -484.22171 -484.22171 0.010585986 0.016058854 0.034108996 -0.018409893 -484.22171 0 96500 -484.22171 -484.22171 0.00045656645 -0.00011200438 -0.00043926407 0.0019209678 -484.22171 0 96600 -484.22171 -484.22171 7.9527219e-08 -2.0596786e-06 -2.3793165e-06 4.6775768e-06 -484.22171 0 96700 -484.22171 -484.22171 -3.4550173e-08 -5.0880867e-08 -2.4722689e-08 -2.8046963e-08 -484.22171 0 96744 -484.22171 -484.22171 5.1794654e-09 6.6479972e-09 3.2161684e-09 5.6742305e-09 -484.22171 0 Loop time of 11.0626 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.220600167 -484.221708425 -484.221708425 Force two-norm initial, final = 0.713893 9.09955e-12 Force max component initial, final = 0.650936 5.29906e-12 Final line search alpha, max atom move = 1 5.29906e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4302 | 9.4302 | 9.4302 | 0.0 | 85.24 Neigh | 0.46854 | 0.46854 | 0.46854 | 0.0 | 4.24 Comm | 0.40116 | 0.40116 | 0.40116 | 0.0 | 3.63 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.01 Other | | 0.7613 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 96744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96744 -484.18494 -484.18494 99.358858 -130.74927 -18.488631 447.31448 -484.18494 0 96800 -484.18527 -484.18527 3.141284 -7.2315213 10.204804 6.4505697 -484.18527 0 96900 -484.18529 -484.18529 0.093267666 0.69627407 0.74184962 -1.1583207 -484.18529 0 97000 -484.18529 -484.18529 0.42620346 0.65714878 0.47191107 0.14955053 -484.18529 0 97100 -484.18529 -484.18529 -0.040976316 -0.065543176 -0.035899105 -0.021486667 -484.18529 0 97200 -484.18529 -484.18529 0.0084829359 0.0047061658 0.0094789052 0.011263737 -484.18529 0 97300 -484.18529 -484.18529 3.6971932e-06 9.7980951e-06 -1.3298906e-06 2.6233751e-06 -484.18529 0 97400 -484.18529 -484.18529 -2.8515078e-07 3.92477e-08 1.5085752e-07 -1.0455575e-06 -484.18529 0 97456 -484.18529 -484.18529 -1.7773074e-08 -2.5898806e-08 -3.2377973e-08 4.9575548e-09 -484.18529 0 Loop time of 13.9256 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.184938151 -484.185285927 -484.185285927 Force two-norm initial, final = 0.386845 3.5466e-11 Force max component initial, final = 0.356527 2.58082e-11 Final line search alpha, max atom move = 1 2.58082e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.231 | 12.231 | 12.231 | 0.0 | 87.83 Neigh | 0.23459 | 0.23459 | 0.23459 | 0.0 | 1.68 Comm | 0.45681 | 0.45681 | 0.45681 | 0.0 | 3.28 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.042421 | 0.042421 | 0.042421 | 0.0 | 0.30 Other | | 0.9605 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 97456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97456 -484.182 -484.182 7.392667 -12.17506 -3.0163444 37.369405 -484.182 0 97500 -484.18202 -484.18202 0.23585662 0.78721263 1.9808873 -2.0605301 -484.18202 0 97600 -484.18202 -484.18202 -1.0783109 -1.4578758 0.2198401 -1.9968969 -484.18202 0 97700 -484.18202 -484.18202 0.021582816 0.021626552 0.018302879 0.024819017 -484.18202 0 97800 -484.18202 -484.18202 -0.0019189347 -0.0022081157 -0.0018351453 -0.0017135432 -484.18202 0 97900 -484.18202 -484.18202 9.2047687e-09 1.5351521e-08 8.9037245e-08 -7.6774459e-08 -484.18202 0 97985 -484.18202 -484.18202 1.0519445e-07 1.1318983e-07 9.3366321e-08 1.090272e-07 -484.18202 0 Loop time of 10.0991 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.18200257 -484.182024022 -484.182024022 Force two-norm initial, final = 0.0419276 1.46326e-10 Force max component initial, final = 0.0297872 9.02245e-11 Final line search alpha, max atom move = 1 9.02245e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4847 | 9.4847 | 9.4847 | 0.0 | 93.92 Neigh | 0.01107 | 0.01107 | 0.01107 | 0.0 | 0.11 Comm | 0.18188 | 0.18188 | 0.18188 | 0.0 | 1.80 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.01 Other | | 0.4201 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 97985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97985 -484.21161 -484.21161 -79.058798 116.34867 5.8063918 -359.33145 -484.21161 0 98000 -484.21179 -484.21179 -0.23758237 -52.978872 1.3819547 50.88417 -484.21179 0 98100 -484.21184 -484.21184 -0.94032008 -0.18066504 -1.6178287 -1.0224665 -484.21184 0 98200 -484.21185 -484.21185 2.8299345 4.5789742 0.4400361 3.4707932 -484.21185 0 98300 -484.21185 -484.21185 0.30900935 -0.054876092 0.22426177 0.75764236 -484.21185 0 98400 -484.21185 -484.21185 -0.0030592855 -0.022271215 0.0066520307 0.0064413276 -484.21185 0 98500 -484.21185 -484.21185 -0.0061988348 -0.0014822738 -0.0056867882 -0.011427442 -484.21185 0 98600 -484.21185 -484.21185 -1.3475293e-06 -3.8698132e-05 8.428947e-06 2.6226597e-05 -484.21185 0 98700 -484.21185 -484.21185 1.6284031e-06 2.9494702e-06 2.3640774e-07 1.6993312e-06 -484.21185 0 98800 -484.21185 -484.21185 1.1620782e-08 1.0052706e-08 -1.1451602e-09 2.5954801e-08 -484.21185 0 98881 -484.21185 -484.21185 1.5458074e-08 2.2388743e-08 2.0709094e-08 3.2763846e-09 -484.21185 0 Loop time of 17.4691 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 = -484.211611566 -484.211845207 -484.211845207 Force two-norm initial, final = 0.31363 2.7131e-11 Force max component initial, final = 0.286425 1.78445e-11 Final line search alpha, max atom move = 1 1.78445e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 88.84 Neigh | 0.47172 | 0.47172 | 0.47172 | 0.0 | 2.70 Comm | 0.34639 | 0.34639 | 0.34639 | 0.0 | 1.98 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.13 Other | | 1.109 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 98881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98881 -484.27353 -484.27353 -151.37177 247.89612 20.980088 -722.99151 -484.27353 0 98900 -484.27428 -484.27428 -94.081526 -124.66667 -128.78005 -28.797857 -484.27428 0 99000 -484.27443 -484.27443 5.4185714 -4.9368848 30.795514 -9.6029146 -484.27443 0 99100 -484.27443 -484.27443 -0.80665608 -0.28005229 -1.1266161 -1.0132998 -484.27443 0 99200 -484.27443 -484.27443 0.019002466 0.093524967 -0.021029291 -0.015488277 -484.27443 0 99300 -484.27443 -484.27443 -0.044096259 -0.026393858 -0.062114613 -0.043780304 -484.27443 0 99384 -484.27443 -484.27443 -0.0017451608 -0.0046108416 0.00060149818 -0.0012261391 -484.27443 0 Loop time of 10.1922 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 = -484.273532688 -484.274434983 -484.274434983 Force two-norm initial, final = 0.634163 1.38099e-05 Force max component initial, final = 0.576264 3.67442e-06 Final line search alpha, max atom move = 1 3.67442e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7337 | 8.7337 | 8.7337 | 0.0 | 85.69 Neigh | 0.55703 | 0.55703 | 0.55703 | 0.0 | 5.47 Comm | 0.28838 | 0.28838 | 0.28838 | 0.0 | 2.83 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.20 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.01 Other | | 0.5913 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 70 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 : 99384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99384 -484.36729 -484.36729 -237.76391 347.36777 32.364316 -1093.0238 -484.36729 0 99400 -484.36895 -484.36895 -150.43417 -192.39804 -5.710641 -253.19383 -484.36895 0 99500 -484.36933 -484.36933 4.081697 1.2833784 5.6543807 5.3073319 -484.36933 0 99600 -484.36934 -484.36934 -0.33107534 -1.0876645 -0.71240518 0.80684368 -484.36934 0 99700 -484.36934 -484.36934 0.46573764 -0.36185919 1.4587815 0.30029063 -484.36934 0 99800 -484.36934 -484.36934 0.0062717864 0.032307644 -0.0055085304 -0.007983754 -484.36934 0 99900 -484.36934 -484.36934 7.5903973e-05 -0.0012996868 -0.00095108118 0.0024784799 -484.36934 0 100000 -484.36934 -484.36934 2.8275923e-07 -7.8008211e-06 2.4442832e-05 -1.5793734e-05 -484.36934 0 100033 -484.36934 -484.36934 7.6752906e-06 8.6487099e-06 1.6012899e-05 -1.635737e-06 -484.36934 0 Loop time of 12.915 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.367288433 -484.369337898 -484.369337898 Force two-norm initial, final = 0.951304 1.46197e-08 Force max component initial, final = 0.871096 1.27599e-08 Final line search alpha, max atom move = 1 1.27599e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 84.45 Neigh | 0.57478 | 0.57478 | 0.57478 | 0.0 | 4.45 Comm | 0.37625 | 0.37625 | 0.37625 | 0.0 | 2.91 Output | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.16 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.01 Other | | 1.035 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 100033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100033 -484.49191 -484.49191 -283.70651 468.99475 72.143153 -1392.2574 -484.49191 0 100100 -484.49525 -484.49525 4.365321 -2.7584127 -3.6034055 19.457781 -484.49525 0 100200 -484.49537 -484.49537 -0.001190843 0.19391291 -0.41913772 0.22165228 -484.49537 0 100300 -484.49537 -484.49537 -2.8200183 -2.9146851 -2.1823716 -3.3629984 -484.49537 0 100400 -484.49537 -484.49537 -0.054428391 -0.030901895 -0.037982267 -0.09440101 -484.49537 0 100500 -484.49537 -484.49537 -4.4208348e-06 -3.8033736e-06 -4.9690481e-06 -4.4900827e-06 -484.49537 0 100600 -484.49537 -484.49537 -4.988653e-08 -5.3551259e-08 -1.562908e-07 6.0182464e-08 -484.49537 0 100700 -484.49537 -484.49537 1.9014112e-09 -2.4395665e-09 -1.9424495e-08 2.7568295e-08 -484.49537 0 100741 -484.49537 -484.49537 -1.7828166e-09 2.0680088e-09 -1.6647277e-08 9.2308182e-09 -484.49537 0 Loop time of 14.1605 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.491906358 -484.495372107 -484.495372107 Force two-norm initial, final = 1.22103 1.54602e-11 Force max component initial, final = 1.10937 1.32626e-11 Final line search alpha, max atom move = 1 1.32626e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 84.53 Neigh | 0.65876 | 0.65876 | 0.65876 | 0.0 | 4.65 Comm | 0.46534 | 0.46534 | 0.46534 | 0.0 | 3.29 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.15 Other | | 1.045 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 76 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 : 100741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100741 -484.64538 -484.64538 -327.56006 572.81103 105.24433 -1660.7356 -484.64538 0 100800 -484.65021 -484.65021 -0.94103379 69.786862 1.6073405 -74.217304 -484.65021 0 100900 -484.6505 -484.6505 -9.6823307 2.1990993 -23.963834 -7.2822574 -484.6505 0 101000 -484.6505 -484.6505 -1.8964965 -7.4744357 0.45252865 1.3324176 -484.6505 0 101100 -484.6505 -484.6505 0.53857741 0.88627759 0.52590953 0.2035451 -484.6505 0 101200 -484.65051 -484.65051 -0.059247122 -0.57767201 -0.22159299 0.62152363 -484.65051 0 101300 -484.65051 -484.65051 -0.0022439877 -0.004590772 -0.0030482761 0.00090708494 -484.65051 0 101400 -484.65051 -484.65051 -3.7985548e-05 0.00024027478 -0.00019541145 -0.00015881997 -484.65051 0 101500 -484.65051 -484.65051 3.4391436e-07 3.496805e-07 3.3088357e-07 3.5117901e-07 -484.65051 0 101600 -484.65051 -484.65051 6.240491e-09 1.8715354e-08 2.4081001e-09 -2.4019811e-09 -484.65051 0 101610 -484.65051 -484.65051 2.1888224e-09 5.5405218e-10 -2.1184789e-09 8.130894e-09 -484.65051 0 Loop time of 17.5285 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.645384256 -484.650505023 -484.650505023 Force two-norm initial, final = 1.46234 8.3742e-12 Force max component initial, final = 1.32301 6.47808e-12 Final line search alpha, max atom move = 1 6.47808e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.131 | 15.131 | 15.131 | 0.0 | 86.32 Neigh | 0.97622 | 0.97622 | 0.97622 | 0.0 | 5.57 Comm | 0.55045 | 0.55045 | 0.55045 | 0.0 | 3.14 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.13 Other | | 0.8479 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 104 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 : 101610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101610 -484.82455 -484.82455 -386.43145 611.61455 136.14161 -1907.0505 -484.82455 0 101700 -484.83134 -484.83134 -19.778602 -50.633232 -20.301916 11.599343 -484.83134 0 101800 -484.8315 -484.8315 1.1087515 1.5580704 -1.6082496 3.3764336 -484.8315 0 101900 -484.8315 -484.8315 0.75743849 1.3925421 4.3258316 -3.4460582 -484.8315 0 102000 -484.8315 -484.8315 0.0010076989 -0.26818365 -0.19647079 0.46767753 -484.8315 0 102100 -484.8315 -484.8315 0.017108399 -0.040487854 -0.0016822684 0.09349532 -484.8315 0 102200 -484.8315 -484.8315 0.063743 0.039827896 0.047952605 0.1034485 -484.8315 0 102300 -484.8315 -484.8315 0.0011885903 0.0042953996 0.00049223853 -0.0012218673 -484.8315 0 102400 -484.8315 -484.8315 -1.0950341e-05 -1.2204687e-05 -1.1872085e-05 -8.7742508e-06 -484.8315 0 102427 -484.8315 -484.8315 5.6067265e-07 -4.2250856e-07 1.7741177e-06 3.3040876e-07 -484.8315 0 Loop time of 16.3058 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 = -484.824548318 -484.831499071 -484.831499071 Force two-norm initial, final = 1.66952 1.52494e-09 Force max component initial, final = 1.51885 1.41264e-09 Final line search alpha, max atom move = 1 1.41264e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 86.58 Neigh | 0.81802 | 0.81802 | 0.81802 | 0.0 | 5.02 Comm | 0.24608 | 0.24608 | 0.24608 | 0.0 | 1.51 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.022119 | 0.022119 | 0.022119 | 0.0 | 0.14 Other | | 1.102 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 102427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102427 -485.02562 -485.02562 -435.72125 634.4934 171.82147 -2113.4786 -485.02562 0 102500 -485.03399 -485.03399 66.033096 94.471517 45.18294 58.444831 -485.03399 0 102600 -485.03429 -485.03429 -4.9645768 -6.9257591 -3.4275721 -4.5403992 -485.03429 0 102700 -485.03429 -485.03429 0.44777569 0.31799283 0.77022345 0.25511078 -485.03429 0 102800 -485.03429 -485.03429 0.079934816 0.76244477 -0.49838975 -0.024250568 -485.03429 0 102900 -485.03429 -485.03429 0.0001122243 -0.00051535669 0.00037459381 0.00047743577 -485.03429 0 103000 -485.03429 -485.03429 2.3010659e-06 -7.9658177e-06 6.5410054e-06 8.3280099e-06 -485.03429 0 103091 -485.03429 -485.03429 -8.1846822e-07 -9.788901e-07 -4.2962605e-07 -1.0468885e-06 -485.03429 0 Loop time of 13.7835 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.025623661 -485.034291681 -485.034291681 Force two-norm initial, final = 1.84147 1.25309e-09 Force max component initial, final = 1.68275 8.33666e-10 Final line search alpha, max atom move = 1 8.33666e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 83.51 Neigh | 1.0469 | 1.0469 | 1.0469 | 0.0 | 7.60 Comm | 0.33208 | 0.33208 | 0.33208 | 0.0 | 2.41 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.01 Other | | 0.8925 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 130 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 : 103091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103091 -485.24318 -485.24318 -476.94504 601.86802 226.25777 -2258.9609 -485.24318 0 103100 -485.2503 -485.2503 -886.98891 -439.88846 -1087.5691 -1133.5092 -485.2503 0 103200 -485.2532 -485.2532 -1.7472323 -10.645165 11.267955 -5.8644864 -485.2532 0 103300 -485.25325 -485.25325 0.25349489 0.5618664 -0.97480876 1.173427 -485.25325 0 103400 -485.25325 -485.25325 -0.14233791 -0.91096188 -0.049625736 0.5335739 -485.25325 0 103500 -485.25325 -485.25325 -0.29754269 -0.11297876 -0.49386141 -0.2857879 -485.25325 0 103600 -485.25325 -485.25325 0.0034730501 0.001514376 0.0070652676 0.0018395065 -485.25325 0 103700 -485.25325 -485.25325 -1.5997349e-05 -2.5883831e-05 -4.1281259e-05 1.9173041e-05 -485.25325 0 103800 -485.25325 -485.25325 -2.0616847e-08 1.5437534e-07 -1.4748719e-07 -6.8738691e-08 -485.25325 0 103889 -485.25325 -485.25325 4.7593357e-08 8.20528e-08 4.437693e-09 5.6289578e-08 -485.25325 0 Loop time of 16.1633 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.243182111 -485.253248083 -485.253248083 Force two-norm initial, final = 1.95481 7.955e-11 Force max component initial, final = 1.798 6.52716e-11 Final line search alpha, max atom move = 1 6.52716e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 85.97 Neigh | 0.82761 | 0.82761 | 0.82761 | 0.0 | 5.12 Comm | 0.39365 | 0.39365 | 0.39365 | 0.0 | 2.44 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.14 Other | | 1.024 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 104 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 : 103889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103889 -485.4699 -485.4699 -474.05957 539.8612 302.18698 -2264.2269 -485.4699 0 103900 -485.47795 -485.47795 169.11098 111.50836 151.48177 244.34282 -485.47795 0 104000 -485.48034 -485.48034 -44.688215 -81.646366 -93.348745 40.930468 -485.48034 0 104100 -485.4805 -485.4805 -3.634002 -4.4333562 -4.4203465 -2.0483035 -485.4805 0 104200 -485.4805 -485.4805 -0.4305653 -0.72820258 -0.17548207 -0.38801125 -485.4805 0 104300 -485.4805 -485.4805 -0.021114023 0.043632577 -0.025676251 -0.081298395 -485.4805 0 104400 -485.4805 -485.4805 0.049941904 0.016977936 0.05744494 0.075402836 -485.4805 0 104500 -485.4805 -485.4805 -0.014015343 0.014861566 -0.0012554409 -0.055652155 -485.4805 0 104549 -485.4805 -485.4805 0.0032653797 -0.019278897 -0.036510276 0.065585312 -485.4805 0 Loop time of 13.541 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 = -485.469895776 -485.480500529 -485.480500529 Force two-norm initial, final = 1.95762 6.23126e-05 Force max component initial, final = 1.80158 5.21955e-05 Final line search alpha, max atom move = 1 5.21955e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.597 | 11.597 | 11.597 | 0.0 | 85.64 Neigh | 0.97091 | 0.97091 | 0.97091 | 0.0 | 7.17 Comm | 0.32144 | 0.32144 | 0.32144 | 0.0 | 2.37 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.13 Other | | 0.6335 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 110 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 : 104549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104549 -485.69541 -485.69541 -461.91451 435.92972 382.22847 -2203.9017 -485.69541 0 104600 -485.70527 -485.70527 -7.3180856 -54.439516 -19.95678 52.442039 -485.70527 0 104700 -485.70577 -485.70577 5.9592766 3.4063232 -11.709197 26.180704 -485.70577 0 104800 -485.70577 -485.70577 -0.59377003 -0.52167517 -0.54913567 -0.71049924 -485.70577 0 104900 -485.70577 -485.70577 -0.49040928 -0.50048372 -0.46313342 -0.5076107 -485.70577 0 105000 -485.70577 -485.70577 0.037860429 0.23164953 0.029458036 -0.14752628 -485.70577 0 105100 -485.70577 -485.70577 0.00048832692 -0.0045751839 -0.0015614087 0.0076015734 -485.70577 0 105200 -485.70577 -485.70577 2.9335314e-06 4.2481044e-05 -7.4545061e-05 4.086461e-05 -485.70577 0 105300 -485.70577 -485.70577 3.1458937e-08 -7.4415192e-09 4.113769e-07 -3.0955857e-07 -485.70577 0 105400 -485.70577 -485.70577 -4.1709126e-09 -1.1009328e-08 7.9771044e-09 -9.4805141e-09 -485.70577 0 105463 -485.70577 -485.70577 -4.0743303e-09 3.8974771e-10 -5.9179422e-09 -6.6947963e-09 -485.70577 0 Loop time of 18.0906 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.695410093 -485.705771634 -485.705771634 Force two-norm initial, final = 1.90248 9.55859e-12 Force max component initial, final = 1.753 5.32636e-12 Final line search alpha, max atom move = 1 5.32636e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.555 | 15.555 | 15.555 | 0.0 | 85.98 Neigh | 0.67716 | 0.67716 | 0.67716 | 0.0 | 3.74 Comm | 0.50633 | 0.50633 | 0.50633 | 0.0 | 2.80 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.01 Other | | 1.35 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 105463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105463 -485.90795 -485.90795 -442.05435 262.03452 470.40757 -2058.6051 -485.90795 0 105500 -485.91642 -485.91642 5.7110549 32.394779 -27.968343 12.706728 -485.91642 0 105600 -485.91713 -485.91713 -0.48464923 -11.508511 -5.8851124 15.939676 -485.91713 0 105700 -485.91715 -485.91715 5.0878309 2.2383826 4.8316265 8.1934836 -485.91715 0 105800 -485.91715 -485.91715 0.81494134 3.1490002 0.29979214 -1.0039684 -485.91715 0 105900 -485.91715 -485.91715 0.039798493 0.38433958 -1.0955537 0.83060962 -485.91715 0 106000 -485.91715 -485.91715 -0.021536631 -0.049062573 -0.0045891396 -0.01095818 -485.91715 0 106100 -485.91715 -485.91715 -0.0005496867 -0.00021359803 -0.00082729311 -0.00060816898 -485.91715 0 106200 -485.91715 -485.91715 3.7803288e-05 6.6963144e-05 7.0567566e-05 -2.4120845e-05 -485.91715 0 106300 -485.91715 -485.91715 2.8625869e-10 -2.7243741e-08 2.6167139e-08 1.9353779e-09 -485.91715 0 106302 -485.91715 -485.91715 3.467166e-08 2.181364e-08 7.3542389e-09 7.4847102e-08 -485.91715 0 Loop time of 17.1306 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 = -485.90795008 -485.917150054 -485.917150054 Force two-norm initial, final = 1.77644 6.302e-11 Force max component initial, final = 1.63692 5.95301e-11 Final line search alpha, max atom move = 1 5.95301e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.578 | 14.578 | 14.578 | 0.0 | 85.10 Neigh | 0.97112 | 0.97112 | 0.97112 | 0.0 | 5.67 Comm | 0.43592 | 0.43592 | 0.43592 | 0.0 | 2.54 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.13 Other | | 1.123 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 126 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 : 106302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106302 -486.09547 -486.09547 -387.80813 55.885519 568.51839 -1787.8283 -486.09547 0 106400 -486.10255 -486.10255 -42.746803 -124.39043 38.306575 -42.156557 -486.10255 0 106500 -486.10259 -486.10259 -1.9888786 -3.3938723 -2.2458986 -0.32686475 -486.10259 0 106600 -486.10259 -486.10259 0.50473848 0.39322446 0.22277376 0.89821722 -486.10259 0 106700 -486.10259 -486.10259 0.0056618466 -0.01634326 0.031376059 0.0019527401 -486.10259 0 106800 -486.10259 -486.10259 0.015149929 0.016955548 0.0094684692 0.01902577 -486.10259 0 106900 -486.10259 -486.10259 0.00014424311 0.00045131103 -0.00013696826 0.00011838655 -486.10259 0 107000 -486.10259 -486.10259 -0.00020168089 0.00016497774 -0.00015030728 -0.00061971314 -486.10259 0 107081 -486.10259 -486.10259 2.5512788e-08 1.2758483e-08 4.7411811e-08 1.6368071e-08 -486.10259 0 Loop time of 15.5056 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.095470313 -486.102593985 -486.102593985 Force two-norm initial, final = 1.56571 7.86945e-11 Force max component initial, final = 1.42121 3.76745e-11 Final line search alpha, max atom move = 1 3.76745e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.63 | 13.63 | 13.63 | 0.0 | 87.91 Neigh | 0.57657 | 0.57657 | 0.57657 | 0.0 | 3.72 Comm | 0.40993 | 0.40993 | 0.40993 | 0.0 | 2.64 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.018035 | 0.018035 | 0.018035 | 0.0 | 0.12 Other | | 0.8703 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 107081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107081 -486.24651 -486.24651 -321.36708 -203.15867 665.81334 -1426.7559 -486.24651 0 107100 -486.2502 -486.2502 -73.038879 59.767142 -211.62645 -67.257328 -486.2502 0 107200 -486.25114 -486.25114 -0.59127463 -61.879294 54.454842 5.6506286 -486.25114 0 107300 -486.25118 -486.25118 4.8157295 8.0659411 9.5619384 -3.1806911 -486.25118 0 107400 -486.25118 -486.25118 -2.912039 1.4932505 -2.6203221 -7.6090455 -486.25118 0 107500 -486.25118 -486.25118 0.38295509 -0.15494381 0.028483514 1.2753256 -486.25118 0 107600 -486.25118 -486.25118 0.38988108 0.65024227 0.79379367 -0.27439271 -486.25118 0 107700 -486.25118 -486.25118 0.057585031 -0.016247051 -0.066806689 0.25580883 -486.25118 0 107800 -486.25118 -486.25118 -0.6095555 -1.3765366 -0.43076571 -0.021364147 -486.25118 0 107900 -486.25118 -486.25118 -0.0052084843 0.089549619 -0.033453073 -0.071721999 -486.25118 0 108000 -486.25118 -486.25118 -0.0048500834 -0.0017354978 -0.0069059833 -0.0059087692 -486.25118 0 108013 -486.25118 -486.25118 0.0003270734 0.00093245997 -0.0013751834 0.0014239437 -486.25118 0 Loop time of 18.8679 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.24651062 -486.251183672 -486.251183672 Force two-norm initial, final = 1.31823 1.88887e-06 Force max component initial, final = 1.13391 1.13189e-06 Final line search alpha, max atom move = 1 1.13189e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.895 | 15.895 | 15.895 | 0.0 | 84.25 Neigh | 1.0059 | 1.0059 | 1.0059 | 0.0 | 5.33 Comm | 0.46371 | 0.46371 | 0.46371 | 0.0 | 2.46 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0020216 | 0.0020216 | 0.0020216 | 0.0 | 0.01 Other | | 1.5 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 134 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 : 108013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108013 -486.35291 -486.35291 -208.17412 -409.98815 758.05514 -972.58934 -486.35291 0 108100 -486.35521 -486.35521 -129.1214 -187.46195 -150.83385 -49.068414 -486.35521 0 108200 -486.35526 -486.35526 -2.0602182 -12.4231 0.65534684 5.5870989 -486.35526 0 108300 -486.35526 -486.35526 0.99464378 2.0745681 0.19768245 0.71168075 -486.35526 0 108400 -486.35526 -486.35526 -0.00054265889 -0.030240692 0.034092182 -0.0054794664 -486.35526 0 108482 -486.35526 -486.35526 3.639086e-05 0.0001799011 -0.00015402262 8.32941e-05 -486.35526 0 Loop time of 9.5851 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.352913041 -486.355258423 -486.355258423 Force two-norm initial, final = 1.06684 1.42411e-06 Force max component initial, final = 0.77281 3.27706e-07 Final line search alpha, max atom move = 1 3.27706e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4188 | 8.4188 | 8.4188 | 0.0 | 87.83 Neigh | 0.46601 | 0.46601 | 0.46601 | 0.0 | 4.86 Comm | 0.19231 | 0.19231 | 0.19231 | 0.0 | 2.01 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.5068 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 108482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108482 -486.41103 -486.41103 -96.280886 -597.1014 828.47237 -520.21362 -486.41103 0 108500 -486.41177 -486.41177 -47.551338 -70.638704 -39.72482 -32.290491 -486.41177 0 108600 -486.41186 -486.41186 -1.4865149 0.7334318 -7.4014586 2.2084821 -486.41186 0 108700 -486.41186 -486.41186 -0.63015402 1.4655252 0.41217046 -3.7681577 -486.41186 0 108800 -486.41186 -486.41186 -0.054818482 1.0419006 -2.4857625 1.2794065 -486.41186 0 108900 -486.41186 -486.41186 -0.020409842 -0.05650881 -0.039260017 0.0345393 -486.41186 0 109000 -486.41186 -486.41186 -0.00010052231 -0.00020252275 1.2344791e-05 -0.00011138896 -486.41186 0 109100 -486.41186 -486.41186 -2.1338649e-07 -1.2613164e-06 -2.0818386e-07 8.2934085e-07 -486.41186 0 109184 -486.41186 -486.41186 -3.5281001e-08 -3.9017674e-08 -3.9473964e-08 -2.7351365e-08 -486.41186 0 Loop time of 13.7513 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.411029585 -486.411864369 -486.411864369 Force two-norm initial, final = 0.922431 6.55442e-11 Force max component initial, final = 0.658218 3.13498e-11 Final line search alpha, max atom move = 1 3.13498e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 88.96 Neigh | 0.34011 | 0.34011 | 0.34011 | 0.0 | 2.47 Comm | 0.31385 | 0.31385 | 0.31385 | 0.0 | 2.28 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.862 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 109184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109184 -486.42329 -486.42329 -24.194762 -829.19892 863.32074 -106.70611 -486.42329 0 109200 -486.42357 -486.42357 -9.6970797 -8.7874974 -34.996087 14.692345 -486.42357 0 109300 -486.42358 -486.42358 -0.36519396 0.97710394 2.4484957 -4.5211815 -486.42358 0 109400 -486.42359 -486.42359 0.93851006 -1.3323704 0.69894968 3.4489509 -486.42359 0 109500 -486.42359 -486.42359 -0.0075556472 0.12821601 0.031784467 -0.18266741 -486.42359 0 109600 -486.42359 -486.42359 0.001462216 0.015558625 -0.015297665 0.0041256872 -486.42359 0 109700 -486.42359 -486.42359 2.872029e-06 3.5065714e-06 -3.862183e-06 8.9716985e-06 -486.42359 0 109800 -486.42359 -486.42359 1.1663613e-07 2.2681175e-07 1.3854289e-07 -1.5446249e-08 -486.42359 0 109900 -486.42359 -486.42359 6.38907e-09 1.7163105e-08 4.6415647e-09 -2.6374591e-09 -486.42359 0 109915 -486.42359 -486.42359 1.1307435e-09 4.2605042e-09 -4.0927755e-10 -4.5899609e-10 -486.42359 0 Loop time of 14.2906 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.423294921 -486.423585394 -486.423585394 Force two-norm initial, final = 0.955704 4.28253e-12 Force max component initial, final = 0.685869 3.38589e-12 Final line search alpha, max atom move = 1 3.38589e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.875 | 12.875 | 12.875 | 0.0 | 90.09 Neigh | 0.38527 | 0.38527 | 0.38527 | 0.0 | 2.70 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 1.70 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.7859 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 109915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109915 -486.39088 -486.39088 64.620001 -5.7371946 -106.55435 306.15154 -486.39088 0 110000 -486.3911 -486.3911 1.9594631 3.7197762 -1.3640037 3.5226167 -486.3911 0 110100 -486.3911 -486.3911 -0.94199564 -2.9278874 0.47156877 -0.36966826 -486.3911 0 110200 -486.3911 -486.3911 0.00019003036 -0.0041159963 0.13393045 -0.12924437 -486.3911 0 110300 -486.3911 -486.3911 0.0017245552 0.005578289 0.0065347187 -0.0069393419 -486.3911 0 110397 -486.3911 -486.3911 2.4259804e-05 -0.00018216569 0.00015598579 9.8959316e-05 -486.3911 0 Loop time of 9.49909 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.39087847 -486.391096744 -486.391096744 Force two-norm initial, final = 0.270979 2.12788e-07 Force max component initial, final = 0.24322 1.44726e-07 Final line search alpha, max atom move = 1 1.44726e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4835 | 8.4835 | 8.4835 | 0.0 | 89.31 Neigh | 0.31733 | 0.31733 | 0.31733 | 0.0 | 3.34 Comm | 0.25887 | 0.25887 | 0.25887 | 0.0 | 2.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.01 Other | | 0.4382 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110397 -486.35845 -486.35845 47.050903 -949.23221 787.79737 302.58756 -486.35845 0 110400 -486.35873 -486.35873 -82.75421 -177.5773 -155.98116 85.295827 -486.35873 0 110500 -486.35892 -486.35892 0.18992413 -1.2418625 1.0073817 0.80425324 -486.35892 0 110600 -486.35892 -486.35892 0.020491751 0.055396248 -0.064966801 0.071045806 -486.35892 0 110700 -486.35892 -486.35892 -0.048978056 -0.062449697 -0.060294318 -0.024190154 -486.35892 0 110800 -486.35892 -486.35892 -5.7874691e-06 0.00022530708 0.00016588281 -0.00040855229 -486.35892 0 110881 -486.35892 -486.35892 -5.5878454e-08 -3.1294251e-08 -8.2779436e-08 -5.3561675e-08 -486.35892 0 Loop time of 9.50766 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.35845071 -486.358923306 -486.358923306 Force two-norm initial, final = 1.01286 1.05357e-10 Force max component initial, final = 0.754138 6.57461e-11 Final line search alpha, max atom move = 1 6.57461e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1839 | 8.1839 | 8.1839 | 0.0 | 86.08 Neigh | 0.28543 | 0.28543 | 0.28543 | 0.0 | 3.00 Comm | 0.27496 | 0.27496 | 0.27496 | 0.0 | 2.89 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.7621 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 110881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110881 -486.30055 -486.30055 117.8193 -970.59134 775.32429 548.72496 -486.30055 0 110900 -486.30139 -486.30139 24.388619 25.206547 23.840215 24.119096 -486.30139 0 111000 -486.30148 -486.30148 4.668815 1.8012726 0.26896596 11.936206 -486.30148 0 111100 -486.30148 -486.30148 0.31332928 -0.56198546 0.17673372 1.3252396 -486.30148 0 111200 -486.30148 -486.30148 -0.0029509129 -0.67329879 0.38352338 0.28092268 -486.30148 0 111300 -486.30148 -486.30148 0.25249733 0.18284757 0.22538527 0.34925915 -486.30148 0 111400 -486.30148 -486.30148 -0.00011130677 -0.00015104502 -3.4648341e-05 -0.00014822695 -486.30148 0 111500 -486.30148 -486.30148 -2.1971013e-06 2.6971049e-06 -1.8371116e-05 9.0827075e-06 -486.30148 0 111600 -486.30148 -486.30148 3.6519225e-08 2.6727597e-07 1.6307869e-08 -1.7402616e-07 -486.30148 0 111700 -486.30148 -486.30148 -6.6627463e-10 -6.2804926e-09 -5.4612863e-09 9.7429549e-09 -486.30148 0 111746 -486.30148 -486.30148 -2.6486437e-08 -7.9500892e-09 -3.5625943e-08 -3.5883278e-08 -486.30148 0 Loop time of 16.7408 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.300552896 -486.301479177 -486.301479177 Force two-norm initial, final = 1.08964 4.09299e-11 Force max component initial, final = 0.771126 2.85066e-11 Final line search alpha, max atom move = 1 2.85066e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 87.55 Neigh | 0.22557 | 0.22557 | 0.22557 | 0.0 | 1.35 Comm | 0.46654 | 0.46654 | 0.46654 | 0.0 | 2.79 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.018261 | 0.018261 | 0.018261 | 0.0 | 0.11 Other | | 1.374 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 111746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111746 -486.22926 -486.22926 168.26838 -922.97409 719.52934 708.24989 -486.22926 0 111800 -486.2305 -486.2305 -25.043121 -2.5671866 -38.615615 -33.946561 -486.2305 0 111900 -486.23053 -486.23053 -0.2172502 -0.92558995 -0.056737697 0.33057703 -486.23053 0 112000 -486.23053 -486.23053 0.40133361 1.3916305 -0.52012101 0.33249134 -486.23053 0 112100 -486.23053 -486.23053 -0.059732303 -0.092175849 -0.023015819 -0.064005241 -486.23053 0 112200 -486.23053 -486.23053 -0.018011541 0.019501103 0.0061425232 -0.079678248 -486.23053 0 112300 -486.23053 -486.23053 -0.0082529931 -0.030771087 0.008821886 -0.0028097782 -486.23053 0 112400 -486.23053 -486.23053 0.00013089308 3.4240998e-05 0.00018505461 0.00017338363 -486.23053 0 112500 -486.23053 -486.23053 6.3665334e-06 0.00047170131 -0.00047845579 2.585408e-05 -486.23053 0 112554 -486.23053 -486.23053 1.1819939e-08 1.8613032e-08 8.6791822e-09 8.1676015e-09 -486.23053 0 Loop time of 16.2576 on 1 procs for 808 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 = -486.22926083 -486.230527774 -486.230527774 Force two-norm initial, final = 1.10305 2.52591e-11 Force max component initial, final = 0.733342 1.47955e-11 Final line search alpha, max atom move = 1 1.47955e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 88.14 Neigh | 0.3843 | 0.3843 | 0.3843 | 0.0 | 2.36 Comm | 0.46466 | 0.46466 | 0.46466 | 0.0 | 2.86 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.01 Other | | 1.077 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 112554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112554 -486.15562 -486.15562 158.93896 -848.87328 611.82128 713.86888 -486.15562 0 112600 -486.15684 -486.15684 55.323069 40.089305 12.995012 112.88489 -486.15684 0 112700 -486.15688 -486.15688 -0.703096 -1.6861025 -0.80346417 0.3802787 -486.15688 0 112800 -486.15688 -486.15688 0.66694055 2.286788 -0.50229103 0.21632466 -486.15688 0 112900 -486.15688 -486.15688 0.03086087 -0.038393074 0.061516724 0.069458959 -486.15688 0 113000 -486.15688 -486.15688 -1.3041364e-05 0.00021122584 -0.00023246627 -1.7883663e-05 -486.15688 0 113100 -486.15688 -486.15688 6.1186154e-08 3.7375542e-07 2.0237465e-07 -3.925716e-07 -486.15688 0 113200 -486.15688 -486.15688 -5.2973318e-08 -6.4727025e-08 -4.0894181e-08 -5.3298747e-08 -486.15688 0 113204 -486.15688 -486.15688 -2.9863311e-08 -7.7325596e-08 -6.6816965e-08 5.4552627e-08 -486.15688 0 Loop time of 12.7696 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.155624021 -486.156882865 -486.156882865 Force two-norm initial, final = 1.02504 9.27947e-11 Force max component initial, final = 0.674528 6.1469e-11 Final line search alpha, max atom move = 1 6.1469e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 88.88 Neigh | 0.36907 | 0.36907 | 0.36907 | 0.0 | 2.89 Comm | 0.41037 | 0.41037 | 0.41037 | 0.0 | 3.21 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.01 Other | | 0.6394 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 113204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113204 -486.08876 -486.08876 174.09949 -680.1671 508.66872 693.79686 -486.08876 0 113300 -486.08981 -486.08981 3.1561549 1.8495581 2.6718694 4.9470371 -486.08981 0 113400 -486.08982 -486.08982 0.57410364 1.7266688 1.0098919 -1.0142498 -486.08982 0 113500 -486.08982 -486.08982 0.033355538 0.26978264 -0.19607136 0.02635533 -486.08982 0 113600 -486.08982 -486.08982 0.0013136131 0.00088939657 0.0008942398 0.0021572031 -486.08982 0 113700 -486.08982 -486.08982 9.6607704e-07 -1.983782e-05 1.2921885e-05 9.8141657e-06 -486.08982 0 113800 -486.08982 -486.08982 2.335136e-09 -4.3363505e-10 -3.8765513e-09 1.1315594e-08 -486.08982 0 113831 -486.08982 -486.08982 -3.2510443e-09 -3.6275042e-09 -3.879797e-09 -2.2458316e-09 -486.08982 0 Loop time of 12.528 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088762462 -486.089821932 -486.089821932 Force two-norm initial, final = 0.889505 6.63253e-12 Force max component initial, final = 0.551351 3.08299e-12 Final line search alpha, max atom move = 1 3.08299e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 87.00 Neigh | 0.45779 | 0.45779 | 0.45779 | 0.0 | 3.65 Comm | 0.30157 | 0.30157 | 0.30157 | 0.0 | 2.41 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.8683 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 113831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113831 -486.0357 -486.0357 120.68575 -525.41948 360.61414 526.86258 -486.0357 0 113900 -486.03634 -486.03634 0.29223549 -9.4926788 26.606303 -16.236917 -486.03634 0 114000 -486.03635 -486.03635 1.1439367 0.014689594 1.9141219 1.5029985 -486.03635 0 114100 -486.03635 -486.03635 -0.23719323 -1.0682654 -0.62437134 0.98105705 -486.03635 0 114200 -486.03635 -486.03635 0.27735369 0.21372091 0.30851307 0.3098271 -486.03635 0 114300 -486.03635 -486.03635 0.0032575072 0.0027794926 0.0021771604 0.0048158686 -486.03635 0 114400 -486.03635 -486.03635 3.947936e-06 1.2605938e-05 -1.9105118e-06 1.1483813e-06 -486.03635 0 114500 -486.03635 -486.03635 -3.7731551e-08 -4.5815345e-08 -7.6808357e-08 9.4290489e-09 -486.03635 0 114532 -486.03635 -486.03635 -2.2234177e-09 -4.8235241e-08 -5.9699251e-09 4.7534913e-08 -486.03635 0 Loop time of 13.9323 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.035698021 -486.036348675 -486.036348675 Force two-norm initial, final = 0.672016 8.27902e-11 Force max component initial, final = 0.418732 3.83455e-11 Final line search alpha, max atom move = 1 3.83455e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.174 | 12.174 | 12.174 | 0.0 | 87.38 Neigh | 0.43704 | 0.43704 | 0.43704 | 0.0 | 3.14 Comm | 0.37658 | 0.37658 | 0.37658 | 0.0 | 2.70 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.01 Other | | 0.9425 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 114532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114532 -486.00095 -486.00095 77.482144 -333.75311 226.22438 339.97517 -486.00095 0 114600 -486.00121 -486.00121 3.4042341 -3.2635546 13.078906 0.39735088 -486.00121 0 114700 -486.00122 -486.00122 1.5267589 2.261643 1.348385 0.97024855 -486.00122 0 114800 -486.00122 -486.00122 1.0103336 0.1559356 2.3450548 0.53001055 -486.00122 0 114900 -486.00122 -486.00122 -0.0028226851 -0.0024945126 -0.0032127305 -0.0027608122 -486.00122 0 115000 -486.00122 -486.00122 3.8143445e-07 2.1044386e-06 -1.155501e-06 1.9536577e-07 -486.00122 0 115002 -486.00122 -486.00122 5.9483324e-05 7.5668542e-06 0.00011355831 5.7324804e-05 -486.00122 0 Loop time of 9.27553 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.000946092 -486.001217471 -486.001217471 Force two-norm initial, final = 0.429226 1.01949e-07 Force max component initial, final = 0.270221 9.02563e-08 Final line search alpha, max atom move = 1 9.02563e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1251 | 8.1251 | 8.1251 | 0.0 | 87.60 Neigh | 0.29012 | 0.29012 | 0.29012 | 0.0 | 3.13 Comm | 0.18284 | 0.18284 | 0.18284 | 0.0 | 1.97 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.01 Other | | 0.6762 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 115002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115002 -485.98721 -485.98721 16.214387 -134.35576 62.519356 120.47957 -485.98721 0 115100 -485.98726 -485.98726 0.26860565 2.3375842 -0.87391181 -0.65785545 -485.98726 0 115200 -485.98726 -485.98726 -0.80437164 -0.42367967 -1.0124982 -0.97693708 -485.98726 0 115300 -485.98726 -485.98726 -0.0026126085 0.00011732372 0.0080980178 -0.016053167 -485.98726 0 115400 -485.98726 -485.98726 -0.0015335706 -0.027195093 -0.013385325 0.035979707 -485.98726 0 115461 -485.98726 -485.98726 3.5957519e-06 9.587271e-06 6.1842006e-06 -4.984216e-06 -485.98726 0 Loop time of 8.87873 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.987211348 -485.987256677 -485.987256677 Force two-norm initial, final = 0.156521 1.98585e-08 Force max component initial, final = 0.106794 7.62095e-09 Final line search alpha, max atom move = 1 7.62095e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.945 | 7.945 | 7.945 | 0.0 | 89.48 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 1.75 Comm | 0.22796 | 0.22796 | 0.22796 | 0.0 | 2.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.5494 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115461 -485.99565 -485.99565 -23.279595 92.900782 -72.832705 -89.906864 -485.99565 0 115500 -485.99567 -485.99567 -1.4818023 -3.529575 2.8028063 -3.7186383 -485.99567 0 115600 -485.99567 -485.99567 0.60941599 0.90939278 -0.14474314 1.0635983 -485.99567 0 115700 -485.99567 -485.99567 0.07063865 -0.0072819112 -1.0205211 1.239719 -485.99567 0 115800 -485.99567 -485.99567 -0.075426187 -0.08660637 -0.13633351 -0.0033386796 -485.99567 0 115893 -485.99567 -485.99567 -0.00078236825 -0.00074951227 -0.00072550417 -0.00087208832 -485.99567 0 Loop time of 8.42127 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.995649445 -485.995674133 -485.995674133 Force two-norm initial, final = 0.121339 1.36051e-06 Force max component initial, final = 0.0738439 6.93202e-07 Final line search alpha, max atom move = 1 6.93202e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4707 | 7.4707 | 7.4707 | 0.0 | 88.71 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 1.23 Comm | 0.22749 | 0.22749 | 0.22749 | 0.0 | 2.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.6185 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 115893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115893 -486.02546 -486.02546 -52.352343 315.03723 -187.48205 -284.61221 -486.02546 0 115900 -486.0256 -486.0256 23.267507 23.222605 30.341345 16.23857 -486.0256 0 116000 -486.02567 -486.02567 -1.2164533 -1.6554056 1.6012019 -3.5951561 -486.02567 0 116100 -486.02567 -486.02567 -0.1801531 -0.69209052 -0.33919112 0.49082235 -486.02567 0 116200 -486.02567 -486.02567 -0.034548118 -0.010010225 -0.04416373 -0.049470399 -486.02567 0 116287 -486.02567 -486.02567 -0.0017774499 -0.00446711 0.0013833966 -0.0022486364 -486.02567 0 Loop time of 7.80205 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.025459618 -486.025667227 -486.025667227 Force two-norm initial, final = 0.377653 8.89578e-06 Force max component initial, final = 0.25041 3.55023e-06 Final line search alpha, max atom move = 1 3.55023e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7637 | 6.7637 | 6.7637 | 0.0 | 86.69 Neigh | 0.27003 | 0.27003 | 0.27003 | 0.0 | 3.46 Comm | 0.17284 | 0.17284 | 0.17284 | 0.0 | 2.22 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.01 Other | | 0.5945 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 116287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116287 -486.07429 -486.07429 -96.570746 496.58542 -328.78501 -457.51265 -486.07429 0 116300 -486.07473 -486.07473 0.63551913 63.040097 62.731407 -123.86495 -486.07473 0 116400 -486.07482 -486.07482 4.4121414 11.210627 11.971083 -9.9452856 -486.07482 0 116500 -486.07482 -486.07482 -1.6709346 -3.7422657 -0.93999681 -0.3305414 -486.07482 0 116600 -486.07482 -486.07482 -0.97854923 -0.40478137 -0.92174583 -1.6091205 -486.07482 0 116700 -486.07482 -486.07482 -0.0056219306 0.0031999012 -0.034378102 0.014312409 -486.07482 0 116800 -486.07482 -486.07482 -0.001451065 0.0048525345 -0.0048791444 -0.0043265851 -486.07482 0 116900 -486.07482 -486.07482 -0.0013122521 -0.00044139759 -0.0016886743 -0.0018066845 -486.07482 0 117000 -486.07482 -486.07482 -0.00032563853 -0.00032183243 -0.00032675581 -0.00032832736 -486.07482 0 117100 -486.07482 -486.07482 4.5032807e-09 -1.0868754e-08 -7.4068305e-10 2.5119279e-08 -486.07482 0 117173 -486.07482 -486.07482 -1.7503153e-08 -2.1900448e-08 -1.3641073e-08 -1.6967939e-08 -486.07482 0 Loop time of 17.4959 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.074286768 -486.07482172 -486.07482172 Force two-norm initial, final = 0.610721 2.86706e-11 Force max component initial, final = 0.394702 1.74032e-11 Final line search alpha, max atom move = 1 1.74032e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.303 | 15.303 | 15.303 | 0.0 | 87.47 Neigh | 0.48913 | 0.48913 | 0.48913 | 0.0 | 2.80 Comm | 0.35191 | 0.35191 | 0.35191 | 0.0 | 2.01 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.034626 | 0.034626 | 0.034626 | 0.0 | 0.20 Other | | 1.317 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 117173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117173 -486.1381 -486.1381 -157.00645 631.12112 -479.1523 -622.98816 -486.1381 0 117200 -486.13897 -486.13897 20.764815 29.924173 12.803581 19.566691 -486.13897 0 117300 -486.13904 -486.13904 -1.7344285 -4.4583269 0.034090563 -0.77904932 -486.13904 0 117400 -486.13904 -486.13904 -0.26783958 0.43194073 -0.11893308 -1.1165264 -486.13904 0 117500 -486.13904 -486.13904 0.090383416 0.16527837 0.056125201 0.04974668 -486.13904 0 117600 -486.13904 -486.13904 0.00012422155 0.0015965748 0.002072614 -0.0032965241 -486.13904 0 117700 -486.13904 -486.13904 4.8842157e-06 2.9006775e-05 -1.7130304e-05 2.7761758e-06 -486.13904 0 117800 -486.13904 -486.13904 6.5447297e-09 1.1637053e-08 1.189097e-09 6.8080395e-09 -486.13904 0 117852 -486.13904 -486.13904 2.9960364e-08 5.064094e-08 1.6795215e-08 2.2444935e-08 -486.13904 0 Loop time of 13.5293 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.138104022 -486.139042701 -486.139042701 Force two-norm initial, final = 0.8184 4.62961e-11 Force max component initial, final = 0.501607 4.02357e-11 Final line search alpha, max atom move = 1 4.02357e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.016 | 12.016 | 12.016 | 0.0 | 88.81 Neigh | 0.465 | 0.465 | 0.465 | 0.0 | 3.44 Comm | 0.38022 | 0.38022 | 0.38022 | 0.0 | 2.81 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0015025 | 0.0015025 | 0.0015025 | 0.0 | 0.01 Other | | 0.6668 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117852 -486.2104 -486.2104 -145.89401 801.64643 -571.75637 -667.57209 -486.2104 0 117900 -486.21153 -486.21153 14.288144 13.741884 -1.7487113 30.871259 -486.21153 0 118000 -486.21157 -486.21157 -2.9835707 -1.4833366 -3.1792517 -4.2881237 -486.21157 0 118100 -486.21157 -486.21157 -0.27905537 1.7994849 -1.4138336 -1.2228175 -486.21157 0 118200 -486.21157 -486.21157 0.42096759 1.265476 0.36055164 -0.36312489 -486.21157 0 118300 -486.21157 -486.21157 0.019439399 0.062117448 0.032305534 -0.036104786 -486.21157 0 118387 -486.21157 -486.21157 -4.8884214e-05 -0.00015212683 -0.00023434965 0.00023982384 -486.21157 0 Loop time of 10.7161 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.210396063 -486.21157246 -486.21157246 Force two-norm initial, final = 0.963471 4.68608e-07 Force max component initial, final = 0.63708 1.90609e-07 Final line search alpha, max atom move = 1 1.90609e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0977 | 9.0977 | 9.0977 | 0.0 | 84.90 Neigh | 0.49759 | 0.49759 | 0.49759 | 0.0 | 4.64 Comm | 0.30817 | 0.30817 | 0.30817 | 0.0 | 2.88 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.01 Other | | 0.8112 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 118387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118387 -486.28197 -486.28197 -163.3083 879.40617 -675.88843 -693.44263 -486.28197 0 118400 -486.283 -486.283 55.467775 169.10907 126.86339 -129.56914 -486.283 0 118500 -486.28322 -486.28322 3.085649 -3.2512906 11.17276 1.3354774 -486.28322 0 118600 -486.28322 -486.28322 0.27675388 -0.16792545 1.0924439 -0.094256862 -486.28322 0 118700 -486.28322 -486.28322 0.07350506 0.32839514 -0.14875016 0.040870194 -486.28322 0 118750 -486.28322 -486.28322 0.0045085528 0.0051292152 0.0046609186 0.0037355246 -486.28322 0 Loop time of 7.48088 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.281972468 -486.283219684 -486.283219684 Force two-norm initial, final = 1.05571 1.58058e-05 Force max component initial, final = 0.698818 4.07411e-06 Final line search alpha, max atom move = 1 4.07411e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3922 | 6.3922 | 6.3922 | 0.0 | 85.45 Neigh | 0.50724 | 0.50724 | 0.50724 | 0.0 | 6.78 Comm | 0.18486 | 0.18486 | 0.18486 | 0.0 | 2.47 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.3956 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 118750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118750 -486.34257 -486.34257 -143.65501 918.66031 -756.05837 -593.56696 -486.34257 0 118800 -486.34353 -486.34353 -14.727942 -37.315505 -19.671735 12.803413 -486.34353 0 118900 -486.34357 -486.34357 1.6292216 0.82301537 -0.87337832 4.9380278 -486.34357 0 119000 -486.34357 -486.34357 1.0682865 1.6556025 1.5478941 0.0013631253 -486.34357 0 119100 -486.34357 -486.34357 0.43375019 0.61475768 0.018052137 0.66844075 -486.34357 0 119200 -486.34357 -486.34357 -5.7355871e-05 0.0043624413 0.0055800935 -0.010114602 -486.34357 0 119300 -486.34357 -486.34357 -0.00045970693 9.864146e-05 -0.00080845334 -0.00066930893 -486.34357 0 119400 -486.34357 -486.34357 -2.648358e-06 2.8804092e-05 -5.9263354e-05 2.2514188e-05 -486.34357 0 119500 -486.34357 -486.34357 1.085962e-06 1.0929239e-06 1.1731147e-06 9.9184731e-07 -486.34357 0 119503 -486.34357 -486.34357 -6.6686262e-08 3.5231829e-07 -2.8633243e-07 -2.6604465e-07 -486.34357 0 Loop time of 14.9289 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.342572552 -486.343571136 -486.343571136 Force two-norm initial, final = 1.06798 5.35519e-10 Force max component initial, final = 0.729941 2.79814e-10 Final line search alpha, max atom move = 1 2.79814e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.425 | 13.425 | 13.425 | 0.0 | 89.92 Neigh | 0.34017 | 0.34017 | 0.34017 | 0.0 | 2.28 Comm | 0.28922 | 0.28922 | 0.28922 | 0.0 | 1.94 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.15 Other | | 0.8524 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 119503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119503 -486.38036 -486.38036 -75.808452 918.44124 -782.67591 -363.19068 -486.38036 0 119600 -486.38091 -486.38091 -1.0909236 12.380524 -6.4667493 -9.1865454 -486.38091 0 119700 -486.38092 -486.38092 4.1219063 5.5182613 0.23616944 6.6112882 -486.38092 0 119800 -486.38092 -486.38092 0.09851428 0.062018701 0.070951935 0.16257221 -486.38092 0 119900 -486.38092 -486.38092 -0.00037587361 0.0041767504 -0.0063061357 0.0010017644 -486.38092 0 120000 -486.38092 -486.38092 4.8337797e-08 -1.2505716e-06 3.2297017e-06 -1.8341167e-06 -486.38092 0 120100 -486.38092 -486.38092 1.0968145e-07 -3.4394223e-07 3.2356783e-07 3.4941876e-07 -486.38092 0 120200 -486.38092 -486.38092 5.6347298e-10 -4.5576298e-12 9.9161973e-10 7.0335684e-10 -486.38092 0 120203 -486.38092 -486.38092 2.5816209e-10 1.3883988e-09 -3.5858395e-09 2.971927e-09 -486.38092 0 Loop time of 13.8058 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.38036375 -486.380917991 -486.380917991 Force two-norm initial, final = 1.0061 5.09513e-12 Force max component initial, final = 0.729708 2.84977e-12 Final line search alpha, max atom move = 1 2.84977e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.38 | 12.38 | 12.38 | 0.0 | 89.67 Neigh | 0.27887 | 0.27887 | 0.27887 | 0.0 | 2.02 Comm | 0.37387 | 0.37387 | 0.37387 | 0.0 | 2.71 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.01 Other | | 0.7711 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 120203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120203 -486.38388 -486.38388 26.832051 854.4687 -786.19067 12.218125 -486.38388 0 120300 -486.38413 -486.38413 13.043052 9.18386 13.647485 16.297811 -486.38413 0 120400 -486.38414 -486.38414 -0.60706282 -0.85911041 -1.0878843 0.12580628 -486.38414 0 120500 -486.38414 -486.38414 -2.4519088 -2.0426781 -3.05623 -2.2568184 -486.38414 0 120600 -486.38414 -486.38414 0.017018514 0.020726069 0.024920609 0.0054088633 -486.38414 0 120700 -486.38414 -486.38414 3.6606589e-05 3.0237384e-05 1.3130536e-05 6.6451846e-05 -486.38414 0 120800 -486.38414 -486.38414 -1.7704535e-07 -2.4906332e-07 -1.1165174e-07 -1.7042099e-07 -486.38414 0 120892 -486.38414 -486.38414 7.4252868e-09 6.298481e-09 7.2634457e-09 8.7139337e-09 -486.38414 0 Loop time of 13.4791 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.3838807 -486.384136962 -486.384136962 Force two-norm initial, final = 0.923045 1.11685e-11 Force max component initial, final = 0.678852 6.92308e-12 Final line search alpha, max atom move = 1 6.92308e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 89.83 Neigh | 0.099855 | 0.099855 | 0.099855 | 0.0 | 0.74 Comm | 0.4331 | 0.4331 | 0.4331 | 0.0 | 3.21 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.16 Other | | 0.8154 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 120892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120892 -486.34365 -486.34365 76.1625 651.24496 -807.75616 384.99869 -486.34365 0 120900 -486.34406 -486.34406 16.534062 -118.77726 -42.680879 211.06032 -486.34406 0 121000 -486.34419 -486.34419 1.3881014 40.098291 0.89244876 -36.826436 -486.34419 0 121100 -486.34419 -486.34419 -0.49177994 -3.0443613 0.56817135 1.0008501 -486.34419 0 121200 -486.34419 -486.34419 1.5061668 2.6185579 0.31295541 1.5869869 -486.34419 0 121300 -486.34419 -486.34419 0.0055028934 -0.11167628 -0.055024947 0.18320991 -486.34419 0 121400 -486.34419 -486.34419 -0.046975487 -0.026803119 -0.059791978 -0.054331364 -486.34419 0 121500 -486.34419 -486.34419 0.01175955 0.0057506259 0.027635649 0.0018923744 -486.34419 0 121600 -486.34419 -486.34419 -0.013396786 -0.018341699 -0.018573469 -0.0032751916 -486.34419 0 121700 -486.34419 -486.34419 0.0054709811 0.0058533376 0.0046207562 0.0059388494 -486.34419 0 121800 -486.34419 -486.34419 7.6545347e-08 -3.3828342e-07 -3.1596695e-07 8.8388641e-07 -486.34419 0 121900 -486.34419 -486.34419 7.4144729e-09 -1.2585148e-08 2.0267891e-08 1.4560676e-08 -486.34419 0 121981 -486.34419 -486.34419 -4.8485705e-09 -1.6253464e-08 7.9960186e-10 9.081501e-10 -486.34419 0 Loop time of 21.5824 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.343649439 -486.344193343 -486.344193343 Force two-norm initial, final = 0.886079 1.81233e-11 Force max component initial, final = 0.641749 1.29104e-11 Final line search alpha, max atom move = 1 1.29104e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 88.57 Neigh | 0.39567 | 0.39567 | 0.39567 | 0.0 | 1.83 Comm | 0.68622 | 0.68622 | 0.68622 | 0.0 | 3.18 Output | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.10 Modify | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.01 Other | | 1.363 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 121981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121981 -486.25544 -486.25544 179.12946 456.99356 -763.6124 844.00724 -486.25544 0 122000 -486.25695 -486.25695 -8.4817135 -8.5450418 7.605312 -24.505411 -486.25695 0 122100 -486.25719 -486.25719 -4.2334491 -1.9724868 -6.9921119 -3.7357488 -486.25719 0 122200 -486.25719 -486.25719 -0.3294098 1.1345301 0.86067654 -2.983436 -486.25719 0 122300 -486.25719 -486.25719 0.95388471 2.4778626 -0.77021804 1.1540096 -486.25719 0 122400 -486.25719 -486.25719 0.037751817 -0.062289849 -0.13015209 0.30569739 -486.25719 0 122500 -486.25719 -486.25719 0.049665386 0.095952388 0.046699265 0.0063445037 -486.25719 0 122600 -486.25719 -486.25719 0.0016437292 0.005866762 -0.0045548948 0.0036193205 -486.25719 0 122700 -486.25719 -486.25719 1.4404043e-07 1.3611748e-05 -1.4107491e-05 9.2786366e-07 -486.25719 0 122794 -486.25719 -486.25719 7.6948458e-08 9.4997982e-08 1.0727191e-07 2.857548e-08 -486.25719 0 Loop time of 16.0848 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.25544494 -486.257187322 -486.257187322 Force two-norm initial, final = 1.00238 1.16877e-10 Force max component initial, final = 0.670587 8.52632e-11 Final line search alpha, max atom move = 1 8.52632e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.18 | 14.18 | 14.18 | 0.0 | 88.16 Neigh | 0.39586 | 0.39586 | 0.39586 | 0.0 | 2.46 Comm | 0.55912 | 0.55912 | 0.55912 | 0.0 | 3.48 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.01 Other | | 0.9474 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 122794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122794 -486.12028 -486.12028 299.27573 242.3799 -683.55635 1339.0036 -486.12028 0 122800 -486.12283 -486.12283 6.8876005 118.14824 -24.115694 -73.369747 -486.12283 0 122900 -486.12415 -486.12415 23.200024 59.604074 35.555759 -25.559762 -486.12415 0 123000 -486.12419 -486.12419 -2.7936904 0.64543971 -0.7227708 -8.3037401 -486.12419 0 123100 -486.1242 -486.1242 -0.82441624 -1.4161679 -0.17005176 -0.88702909 -486.1242 0 123200 -486.1242 -486.1242 -0.0045019908 -0.030270547 0.0044182828 0.012346292 -486.1242 0 123300 -486.1242 -486.1242 0.00046397429 0.072129754 -0.061515002 -0.0092228289 -486.1242 0 123400 -486.1242 -486.1242 -2.9439981e-05 0.00028273761 0.00010927785 -0.00048033541 -486.1242 0 123484 -486.1242 -486.1242 -2.3007778e-06 1.0526386e-05 -7.9947124e-06 -9.4340072e-06 -486.1242 0 Loop time of 14.1866 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.120277296 -486.124198183 -486.124198183 Force two-norm initial, final = 1.26318 1.3791e-08 Force max component initial, final = 1.06398 8.36528e-09 Final line search alpha, max atom move = 1 8.36528e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 86.08 Neigh | 0.81884 | 0.81884 | 0.81884 | 0.0 | 5.77 Comm | 0.26605 | 0.26605 | 0.26605 | 0.0 | 1.88 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.01 Other | | 0.8879 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 123484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123484 -485.94546 -485.94546 399.17608 7.6474986 -587.37811 1777.2588 -485.94546 0 123500 -485.95088 -485.95088 65.156079 267.97525 -193.54402 121.037 -485.95088 0 123600 -485.95201 -485.95201 -4.6916814 7.3541354 -14.477636 -6.9515436 -485.95201 0 123700 -485.95201 -485.95201 -1.4880041 -3.9892461 0.61812307 -1.0928893 -485.95201 0 123800 -485.95201 -485.95201 -0.26071863 -0.71036565 0.361186 -0.43297626 -485.95201 0 123900 -485.95201 -485.95201 -0.014473381 -0.07766984 -0.038857393 0.07310709 -485.95201 0 124000 -485.95201 -485.95201 -0.00055174609 1.0735795e-05 -0.00040388227 -0.0012620918 -485.95201 0 124056 -485.95201 -485.95201 -5.7404066e-05 -5.8582708e-05 -0.00012882777 1.519828e-05 -485.95201 0 Loop time of 11.6227 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.945461507 -485.952014826 -485.952014826 Force two-norm initial, final = 1.56174 1.15757e-07 Force max component initial, final = 1.41246 1.02424e-07 Final line search alpha, max atom move = 1 1.02424e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9012 | 9.9012 | 9.9012 | 0.0 | 85.19 Neigh | 0.59456 | 0.59456 | 0.59456 | 0.0 | 5.12 Comm | 0.25345 | 0.25345 | 0.25345 | 0.0 | 2.18 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.872 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 124056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124056 -485.74236 -485.74236 453.15969 -234.5966 -497.8612 2091.9369 -485.74236 0 124100 -485.75092 -485.75092 -96.180653 -51.077807 -167.10009 -70.364061 -485.75092 0 124200 -485.75121 -485.75121 -3.4612499 2.3563188 -6.4286976 -6.3113709 -485.75121 0 124300 -485.75122 -485.75122 1.5893873 1.5262846 0.96949266 2.2723847 -485.75122 0 124400 -485.75122 -485.75122 0.071312525 0.027386994 -0.46859964 0.65515022 -485.75122 0 124500 -485.75122 -485.75122 -0.16404567 0.25300573 -0.38113056 -0.36401219 -485.75122 0 124574 -485.75122 -485.75122 -0.0087368401 -0.0057740767 -0.0091635126 -0.011272931 -485.75122 0 Loop time of 10.6106 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.742361319 -485.751216955 -485.751216955 Force two-norm initial, final = 1.80856 1.25532e-05 Force max component initial, final = 1.66293 8.959e-06 Final line search alpha, max atom move = 1 8.959e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.156 | 9.156 | 9.156 | 0.0 | 86.29 Neigh | 0.51235 | 0.51235 | 0.51235 | 0.0 | 4.83 Comm | 0.39609 | 0.39609 | 0.39609 | 0.0 | 3.73 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.01 Other | | 0.5448 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 124574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124574 -485.5231 -485.5231 483.33313 -465.26691 -401.95892 2317.2252 -485.5231 0 124600 -485.53262 -485.53262 5.6659618 -29.33798 113.95091 -67.615044 -485.53262 0 124700 -485.53353 -485.53353 -11.640196 -14.848035 22.7459 -42.818452 -485.53353 0 124800 -485.53354 -485.53354 -1.7377644 -1.6967057 -2.5839854 -0.93260204 -485.53354 0 124900 -485.53354 -485.53354 -0.68007294 -0.9215683 0.69272291 -1.8113734 -485.53354 0 125000 -485.53354 -485.53354 0.84984808 1.1888446 0.11835234 1.2423473 -485.53354 0 125100 -485.53354 -485.53354 -0.016311079 -0.032500742 -0.020099858 0.0036673615 -485.53354 0 125200 -485.53354 -485.53354 0.0015459106 0.00394786 0.0025549301 -0.0018650584 -485.53354 0 125300 -485.53354 -485.53354 3.6955398e-06 0.00018132544 -0.00016664628 -3.5925397e-06 -485.53354 0 125400 -485.53354 -485.53354 1.6969244e-07 1.4330537e-07 1.6385026e-07 2.0192168e-07 -485.53354 0 125500 -485.53354 -485.53354 8.1063937e-09 2.1700703e-08 2.2376482e-09 3.8082969e-10 -485.53354 0 125544 -485.53354 -485.53354 -9.2636309e-09 -4.0642065e-09 -1.5799937e-08 -7.9267494e-09 -485.53354 0 Loop time of 19.4165 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.523101355 -485.533542095 -485.533542095 Force two-norm initial, final = 2.00245 1.5363e-11 Force max component initial, final = 1.84251 1.25672e-11 Final line search alpha, max atom move = 1 1.25672e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.148 | 17.148 | 17.148 | 0.0 | 88.32 Neigh | 0.47235 | 0.47235 | 0.47235 | 0.0 | 2.43 Comm | 0.49839 | 0.49839 | 0.49839 | 0.0 | 2.57 Output | 0.041248 | 0.041248 | 0.041248 | 0.0 | 0.21 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.01 Other | | 1.254 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 125544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125544 -485.29981 -485.29981 524.20231 -564.26376 -294.76715 2431.6378 -485.29981 0 125600 -485.31068 -485.31068 -84.008469 -136.91602 -47.826412 -67.28298 -485.31068 0 125700 -485.31087 -485.31087 8.471589 14.393608 1.0385877 9.9825714 -485.31087 0 125800 -485.31087 -485.31087 -0.39329146 0.30267117 -1.6891209 0.20657534 -485.31087 0 125900 -485.31087 -485.31087 0.64768286 1.3311528 3.0511208 -2.4392251 -485.31087 0 126000 -485.31087 -485.31087 -0.22632219 -0.17220112 0.13952209 -0.64628753 -485.31087 0 126100 -485.31087 -485.31087 -0.19678266 0.010110114 -0.40773135 -0.19272676 -485.31087 0 126200 -485.31087 -485.31087 -0.17366466 -0.090886101 -0.18382531 -0.24628258 -485.31087 0 126300 -485.31087 -485.31087 -0.000554026 -0.015953355 0.013960332 0.00033094514 -485.31087 0 126358 -485.31087 -485.31087 -0.00033047044 -0.00026681113 0.00038535098 -0.0011099512 -485.31087 0 Loop time of 16.3114 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.299812213 -485.310872933 -485.310872933 Force two-norm initial, final = 2.09728 1.37774e-06 Force max component initial, final = 1.93405 8.82638e-07 Final line search alpha, max atom move = 1 8.82638e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.282 | 14.282 | 14.282 | 0.0 | 87.56 Neigh | 0.60721 | 0.60721 | 0.60721 | 0.0 | 3.72 Comm | 0.46503 | 0.46503 | 0.46503 | 0.0 | 2.85 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.01 Other | | 0.9552 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 126358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126358 -485.0832 -485.0832 487.39565 -670.02983 -250.92453 2383.1413 -485.0832 0 126400 -485.09311 -485.09311 -38.362062 -18.895154 -63.224421 -32.966612 -485.09311 0 126500 -485.09364 -485.09364 0.46440719 -1.9752863 5.5357781 -2.1672703 -485.09364 0 126600 -485.09366 -485.09366 0.52859111 1.479856 0.17028359 -0.06436622 -485.09366 0 126700 -485.09366 -485.09366 0.10204057 -0.034281789 -0.1595115 0.499915 -485.09366 0 126800 -485.09366 -485.09366 0.00056667055 0.00081111064 -0.0071043095 0.0079932105 -485.09366 0 126843 -485.09366 -485.09366 0.00072469085 -0.00092267399 0.00090480204 0.0021919445 -485.09366 0 Loop time of 10.2438 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.083195511 -485.09365646 -485.09365646 Force two-norm initial, final = 2.07464 2.60732e-06 Force max component initial, final = 1.89612 1.74366e-06 Final line search alpha, max atom move = 1 1.74366e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4323 | 8.4323 | 8.4323 | 0.0 | 82.32 Neigh | 0.86905 | 0.86905 | 0.86905 | 0.0 | 8.48 Comm | 0.25766 | 0.25766 | 0.25766 | 0.0 | 2.52 Output | 0.0019152 | 0.0019152 | 0.0019152 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.6819 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126843 -484.88086 -484.88086 452.17238 -702.48983 -199.37262 2258.3796 -484.88086 0 126900 -484.88976 -484.88976 29.995113 -44.298722 110.34835 23.935708 -484.88976 0 127000 -484.89004 -484.89004 5.2451537 7.1162423 11.421652 -2.8024328 -484.89004 0 127100 -484.89004 -484.89004 -0.99930587 -1.2086768 -1.4972068 -0.29203411 -484.89004 0 127200 -484.89004 -484.89004 -0.77157135 -0.41669067 -1.3558932 -0.54213021 -484.89004 0 127300 -484.89004 -484.89004 -0.015513406 -0.00232233 -0.026545469 -0.017672418 -484.89004 0 127400 -484.89004 -484.89004 -1.7147644e-05 9.7596253e-05 -2.1527465e-05 -0.00012751172 -484.89004 0 127500 -484.89004 -484.89004 8.2462391e-06 4.7039068e-06 2.219133e-05 -2.1565197e-06 -484.89004 0 127600 -484.89004 -484.89004 -3.2323451e-09 -2.0560316e-08 1.9075945e-08 -8.2126635e-09 -484.89004 0 127677 -484.89004 -484.89004 -1.1204791e-09 5.0185679e-09 -7.0661527e-09 -1.3138524e-09 -484.89004 0 Loop time of 16.625 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.880855775 -484.890039622 -484.890039622 Force two-norm initial, final = 1.97692 7.43323e-12 Force max component initial, final = 1.79744 5.62535e-12 Final line search alpha, max atom move = 1 5.62535e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.459 | 14.459 | 14.459 | 0.0 | 86.97 Neigh | 0.52691 | 0.52691 | 0.52691 | 0.0 | 3.17 Comm | 0.47409 | 0.47409 | 0.47409 | 0.0 | 2.85 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.038599 | 0.038599 | 0.038599 | 0.0 | 0.23 Other | | 1.126 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 81 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 : 127677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127677 -484.69882 -484.69882 414.02932 -675.46109 -147.08355 2064.6326 -484.69882 0 127700 -484.70564 -484.70564 -21.12888 -21.985219 -23.537072 -17.864348 -484.70564 0 127800 -484.70632 -484.70632 -0.74033594 -9.0752061 -15.650886 22.505085 -484.70632 0 127900 -484.70633 -484.70633 -1.6984742 -2.6649394 -2.5969733 0.16649018 -484.70633 0 128000 -484.70633 -484.70633 -0.036919734 0.54637518 0.14989692 -0.8070313 -484.70633 0 128100 -484.70633 -484.70633 0.0031940806 0.0034835257 0.0033411774 0.0027575386 -484.70633 0 128200 -484.70633 -484.70633 2.6320282e-05 0.00019958086 -8.6229026e-05 -3.4390983e-05 -484.70633 0 128300 -484.70633 -484.70633 3.07192e-07 1.1308703e-06 1.2149377e-06 -1.4242321e-06 -484.70633 0 128400 -484.70633 -484.70633 3.1063359e-09 -2.2097382e-09 -2.7150962e-09 1.4243842e-08 -484.70633 0 128415 -484.70633 -484.70633 7.5360476e-09 1.2640305e-08 8.717454e-09 1.2503834e-09 -484.70633 0 Loop time of 15.0269 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 = -484.698823144 -484.706327278 -484.706327278 Force two-norm initial, final = 1.81158 2.01698e-11 Force max component initial, final = 1.64374 1.00685e-11 Final line search alpha, max atom move = 1 1.00685e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 86.58 Neigh | 0.68346 | 0.68346 | 0.68346 | 0.0 | 4.55 Comm | 0.50605 | 0.50605 | 0.50605 | 0.0 | 3.37 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.01 Other | | 0.8258 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 128415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128415 -484.54175 -484.54175 359.19348 -614.94869 -108.53638 1801.0655 -484.54175 0 128500 -484.54734 -484.54734 -7.8662276 -7.9143848 -16.5688 0.88450157 -484.54734 0 128600 -484.54738 -484.54738 1.0933512 -3.1416398 -3.7175568 10.13925 -484.54738 0 128700 -484.54738 -484.54738 0.026924861 0.12510521 0.014016174 -0.058346804 -484.54738 0 128800 -484.54738 -484.54738 0.003100596 0.0025711753 0.0025585869 0.0041720257 -484.54738 0 128900 -484.54738 -484.54738 5.4099783e-06 1.2547882e-06 5.4727606e-08 1.4920419e-05 -484.54738 0 129000 -484.54738 -484.54738 1.9186702e-08 4.0642772e-08 -1.0023646e-08 2.694098e-08 -484.54738 0 129056 -484.54738 -484.54738 -3.2992553e-09 -8.9180373e-10 -1.0550335e-08 1.5443731e-09 -484.54738 0 Loop time of 12.8552 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 = -484.541754915 -484.547381348 -484.547381348 Force two-norm initial, final = 1.58482 1.41869e-11 Force max component initial, final = 1.43432 8.40366e-12 Final line search alpha, max atom move = 1 8.40366e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.125 | 11.125 | 11.125 | 0.0 | 86.54 Neigh | 0.63203 | 0.63203 | 0.63203 | 0.0 | 4.92 Comm | 0.27126 | 0.27126 | 0.27126 | 0.0 | 2.11 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.01 Other | | 0.825 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 129056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129056 -484.41271 -484.41271 303.89193 -520.3359 -65.430763 1497.4424 -484.41271 0 129100 -484.41639 -484.41639 -2.1292042 13.42985 10.847536 -30.664998 -484.41639 0 129200 -484.41654 -484.41654 -10.086971 -15.902832 4.0180279 -18.37611 -484.41654 0 129300 -484.41654 -484.41654 -2.6067115 -1.5098999 -3.1760107 -3.1342239 -484.41654 0 129400 -484.41655 -484.41655 0.35485063 0.26709743 0.70519705 0.092257399 -484.41655 0 129500 -484.41655 -484.41655 -0.010144936 0.070721314 -0.097308978 -0.0038471429 -484.41655 0 129600 -484.41655 -484.41655 -0.002833807 -0.0019880292 -0.0032931556 -0.0032202361 -484.41655 0 129700 -484.41655 -484.41655 -0.00015378604 -0.00056435106 0.00018468351 -8.1690579e-05 -484.41655 0 129800 -484.41655 -484.41655 4.4037576e-08 8.7384936e-07 -5.073918e-07 -2.3434482e-07 -484.41655 0 129830 -484.41655 -484.41655 1.3146707e-07 2.3157162e-08 2.3108825e-07 1.401558e-07 -484.41655 0 Loop time of 15.5337 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.412708419 -484.416545413 -484.416545413 Force two-norm initial, final = 1.31813 5.02787e-10 Force max component initial, final = 1.19283 1.8411e-10 Final line search alpha, max atom move = 1 1.8411e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.616 | 13.616 | 13.616 | 0.0 | 87.65 Neigh | 0.5998 | 0.5998 | 0.5998 | 0.0 | 3.86 Comm | 0.36496 | 0.36496 | 0.36496 | 0.0 | 2.35 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.01 Other | | 0.9513 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 129830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129830 -484.31393 -484.31393 246.15952 -396.59377 -41.272476 1176.3448 -484.31393 0 129900 -484.3162 -484.3162 -9.4073242 -28.951175 4.7482374 -4.0190352 -484.3162 0 130000 -484.31623 -484.31623 -3.4078113 12.311493 -1.1104582 -21.424468 -484.31623 0 130100 -484.31624 -484.31624 0.3019351 -1.2720225 0.64365102 1.5341768 -484.31624 0 130200 -484.31624 -484.31624 0.069271777 0.035454017 0.10033082 0.072030493 -484.31624 0 130300 -484.31624 -484.31624 -0.0024244335 0.0050226757 -0.0098869489 -0.0024090272 -484.31624 0 130400 -484.31624 -484.31624 -0.00048549233 -0.00035770851 -0.0004805105 -0.00061825799 -484.31624 0 130500 -484.31624 -484.31624 -5.6361716e-06 -1.0197887e-05 -4.6829826e-06 -2.0276456e-06 -484.31624 0 130600 -484.31624 -484.31624 2.0253804e-08 2.5868529e-07 -9.0648742e-07 7.0856355e-07 -484.31624 0 130700 -484.31624 -484.31624 -2.1609509e-08 -3.1769355e-08 2.5702953e-11 -3.3084875e-08 -484.31624 0 130727 -484.31624 -484.31624 -1.2240962e-08 -6.018292e-09 -6.6510229e-09 -2.4053571e-08 -484.31624 0 Loop time of 17.8922 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.31393423 -484.316235927 -484.316235927 Force two-norm initial, final = 1.03052 2.65411e-11 Force max component initial, final = 0.937262 1.91638e-11 Final line search alpha, max atom move = 1 1.91638e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.691 | 15.691 | 15.691 | 0.0 | 87.70 Neigh | 0.70367 | 0.70367 | 0.70367 | 0.0 | 3.93 Comm | 0.42375 | 0.42375 | 0.42375 | 0.0 | 2.37 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 0.01 Other | | 1.071 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 130727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130727 -484.24682 -484.24682 168.39367 -266.57457 -33.29794 805.05352 -484.24682 0 130800 -484.24787 -484.24787 -0.16124711 -1.4168765 -1.4387038 2.371839 -484.24787 0 130900 -484.24789 -484.24789 -0.6622713 -0.57338818 -0.55512521 -0.85830049 -484.24789 0 131000 -484.24789 -484.24789 -0.102185 -0.1231712 -0.18188338 -0.0015004135 -484.24789 0 131051 -484.24789 -484.24789 0.0058728209 0.0078435586 0.0054351174 0.0043397868 -484.24789 0 Loop time of 6.58311 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.246815132 -484.247894217 -484.247894217 Force two-norm initial, final = 0.704165 1.21111e-05 Force max component initial, final = 0.641549 6.25175e-06 Final line search alpha, max atom move = 1 6.25175e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5897 | 5.5897 | 5.5897 | 0.0 | 84.91 Neigh | 0.3365 | 0.3365 | 0.3365 | 0.0 | 5.11 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 2.51 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.021097 | 0.021097 | 0.021097 | 0.0 | 0.32 Other | | 0.4702 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 131051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131051 -484.21197 -484.21197 89.202834 -129.60968 -24.794 422.01218 -484.21197 0 131100 -484.21227 -484.21227 -6.6566338 -1.3410543 -12.292756 -6.3360916 -484.21227 0 131200 -484.21228 -484.21228 1.488706 4.1174007 -0.10938908 0.45810634 -484.21228 0 131300 -484.21228 -484.21228 0.25952117 0.3016644 0.43545409 0.041445017 -484.21228 0 131400 -484.21228 -484.21228 -0.12166103 -0.074870237 -0.28810576 -0.0020070985 -484.21228 0 131500 -484.21228 -484.21228 0.00011428692 0.00012963302 0.00015358428 5.9643468e-05 -484.21228 0 131600 -484.21228 -484.21228 -1.3588861e-05 -1.4391522e-05 -1.000301e-05 -1.637205e-05 -484.21228 0 131700 -484.21228 -484.21228 6.9725146e-09 4.4975564e-08 -3.9170375e-08 1.5112354e-08 -484.21228 0 131800 -484.21228 -484.21228 -1.1318232e-08 -1.9354594e-08 -2.0785962e-08 6.1858594e-09 -484.21228 0 131808 -484.21228 -484.21228 -3.5740355e-09 -9.6399503e-10 -1.3066384e-09 -8.4514732e-09 -484.21228 0 Loop time of 14.6343 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.211966086 -484.212283168 -484.212283168 Force two-norm initial, final = 0.367506 9.97547e-12 Force max component initial, final = 0.336345 6.73572e-12 Final line search alpha, max atom move = 1 6.73572e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 89.82 Neigh | 0.081806 | 0.081806 | 0.081806 | 0.0 | 0.56 Comm | 0.39692 | 0.39692 | 0.39692 | 0.0 | 2.71 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 1.009 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 131808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131808 -484.20981 -484.20981 -2.7506252 -7.5552219 -13.901618 13.204964 -484.20981 0 131900 -484.20983 -484.20983 7.388015 10.699198 -1.5564397 13.021287 -484.20983 0 132000 -484.20983 -484.20983 -0.36868825 -0.20245589 -0.10516805 -0.79844081 -484.20983 0 132100 -484.20983 -484.20983 -0.2672185 -0.30929515 -0.42817238 -0.064187951 -484.20983 0 132200 -484.20983 -484.20983 0.058395539 0.34152714 -0.27478813 0.10844762 -484.20983 0 132240 -484.20983 -484.20983 -0.0022237243 -0.0024148575 -0.0063024858 0.0020461704 -484.20983 0 Loop time of 8.39166 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.209805951 -484.209833633 -484.209833633 Force two-norm initial, final = 0.0328775 7.7972e-06 Force max component initial, final = 0.012256 5.02344e-06 Final line search alpha, max atom move = 1 5.02344e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3916 | 7.3916 | 7.3916 | 0.0 | 88.08 Neigh | 0.19653 | 0.19653 | 0.19653 | 0.0 | 2.34 Comm | 0.20773 | 0.20773 | 0.20773 | 0.0 | 2.48 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.5947 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 132240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132240 -484.24015 -484.24015 -76.736807 126.12743 2.8016243 -359.13947 -484.24015 0 132300 -484.24037 -484.24037 11.848738 1.2889345 15.797675 18.459603 -484.24037 0 132400 -484.24038 -484.24038 -1.8762121 -3.5172773 -5.6989877 3.5876286 -484.24038 0 132500 -484.24038 -484.24038 -1.3527383 -3.0778029 -2.8759218 1.8955096 -484.24038 0 132600 -484.24038 -484.24038 0.42554771 0.44238982 1.3279061 -0.49365282 -484.24038 0 132700 -484.24038 -484.24038 0.038742056 0.19817012 0.0061926814 -0.088136636 -484.24038 0 132800 -484.24038 -484.24038 -0.00046520769 -0.00010627682 -0.00059119547 -0.00069815079 -484.24038 0 132900 -484.24038 -484.24038 2.8980275e-05 3.263264e-05 8.4928142e-06 4.5815371e-05 -484.24038 0 132962 -484.24038 -484.24038 4.0513659e-08 1.1040334e-07 -1.9147257e-07 2.026102e-07 -484.24038 0 Loop time of 14.2331 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.240148628 -484.240377752 -484.240377752 Force two-norm initial, final = 0.316193 3.53274e-09 Force max component initial, final = 0.286254 9.15164e-10 Final line search alpha, max atom move = 1 9.15164e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.537 | 12.537 | 12.537 | 0.0 | 88.08 Neigh | 0.3479 | 0.3479 | 0.3479 | 0.0 | 2.44 Comm | 0.42192 | 0.42192 | 0.42192 | 0.0 | 2.96 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0016198 | 0.0016198 | 0.0016198 | 0.0 | 0.01 Other | | 0.9246 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 132962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132962 -484.30272 -484.30272 -157.03648 249.88524 15.244354 -736.23903 -484.30272 0 133000 -484.30356 -484.30356 33.476001 79.159622 20.837124 0.43125595 -484.30356 0 133100 -484.30364 -484.30364 2.6669375 0.90307164 2.7362545 4.3614863 -484.30364 0 133200 -484.30364 -484.30364 -0.22896452 -0.17441202 -0.87741674 0.36493521 -484.30364 0 133300 -484.30364 -484.30364 -0.013139595 0.35678467 -0.18131386 -0.21488959 -484.30364 0 133400 -484.30364 -484.30364 6.4719118e-05 -0.00042024266 -0.0010709042 0.0016853042 -484.30364 0 133500 -484.30364 -484.30364 4.1163394e-06 -4.7368893e-05 2.1885541e-05 3.7832369e-05 -484.30364 0 133553 -484.30364 -484.30364 -5.3832308e-06 -5.7519245e-05 -3.8788979e-05 8.0158532e-05 -484.30364 0 Loop time of 12.0007 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.302721254 -484.303640643 -484.303640643 Force two-norm initial, final = 0.644477 1.145e-07 Force max component initial, final = 0.586789 6.38892e-08 Final line search alpha, max atom move = 1 6.38892e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 85.48 Neigh | 0.70352 | 0.70352 | 0.70352 | 0.0 | 5.86 Comm | 0.33768 | 0.33768 | 0.33768 | 0.0 | 2.81 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.021761 | 0.021761 | 0.021761 | 0.0 | 0.18 Other | | 0.6795 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 133553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133553 -484.39685 -484.39685 -222.01438 363.1904 41.776008 -1071.0095 -484.39685 0 133600 -484.39872 -484.39872 -0.85794847 85.124965 -36.971084 -50.727727 -484.39872 0 133700 -484.39886 -484.39886 -28.631332 -21.760283 -65.815262 1.68155 -484.39886 0 133800 -484.39887 -484.39887 -0.67472441 -2.8190031 -2.0276382 2.822468 -484.39887 0 133900 -484.39887 -484.39887 3.6304616 4.2832935 2.760027 3.8480641 -484.39887 0 134000 -484.39887 -484.39887 -0.15320205 -0.25659582 0.081800909 -0.28481124 -484.39887 0 134100 -484.39887 -484.39887 -0.01143346 -0.005747528 -0.048019912 0.01946706 -484.39887 0 134200 -484.39887 -484.39887 5.0111593e-05 -0.001124039 0.0002187493 0.0010556245 -484.39887 0 134300 -484.39887 -484.39887 -2.5153909e-05 -2.5107278e-05 -2.5336186e-05 -2.5018264e-05 -484.39887 0 134400 -484.39887 -484.39887 -6.3539214e-09 -5.1505853e-08 6.6104556e-08 -3.3660467e-08 -484.39887 0 134480 -484.39887 -484.39887 3.9496147e-09 3.3834205e-09 5.4001067e-09 3.065317e-09 -484.39887 0 Loop time of 19.4295 on 1 procs for 927 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 = -484.39684783 -484.398868888 -484.398868888 Force two-norm initial, final = 0.939227 6.15819e-12 Force max component initial, final = 0.853503 4.30287e-12 Final line search alpha, max atom move = 1 4.30287e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.715 | 16.715 | 16.715 | 0.0 | 86.03 Neigh | 0.85323 | 0.85323 | 0.85323 | 0.0 | 4.39 Comm | 0.57402 | 0.57402 | 0.57402 | 0.0 | 2.95 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.01 Other | | 1.285 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 116 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 : 134480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134480 -484.52155 -484.52155 -279.55349 469.17371 68.489925 -1376.3241 -484.52155 0 134500 -484.52442 -484.52442 -6.0669109 -138.87746 129.75375 -9.0770197 -484.52442 0 134600 -484.52496 -484.52496 -43.3609 -48.00881 -83.111634 1.0377442 -484.52496 0 134700 -484.52499 -484.52499 -0.32037295 0.65768244 -1.3004144 -0.31838692 -484.52499 0 134800 -484.52499 -484.52499 -0.16448554 0.10554639 -0.5545474 -0.044455602 -484.52499 0 134900 -484.52499 -484.52499 -0.18239774 -0.94171333 0.42937809 -0.034857964 -484.52499 0 135000 -484.52499 -484.52499 -0.00077322143 -0.00058327968 -0.00084768554 -0.00088869906 -484.52499 0 135100 -484.52499 -484.52499 -0.00072131728 -4.3833043e-05 -0.00089887467 -0.0012212441 -484.52499 0 135129 -484.52499 -484.52499 9.2832454e-06 7.337072e-06 1.0926179e-05 9.5864849e-06 -484.52499 0 Loop time of 14.0057 on 1 procs for 649 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 = -484.521549518 -484.524990893 -484.524990893 Force two-norm initial, final = 1.20926 2.68918e-08 Force max component initial, final = 1.09662 8.70433e-09 Final line search alpha, max atom move = 1 8.70433e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 83.18 Neigh | 1.0216 | 1.0216 | 1.0216 | 0.0 | 7.29 Comm | 0.41206 | 0.41206 | 0.41206 | 0.0 | 2.94 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.01 Other | | 0.9208 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 98 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 : 135129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135129 -484.67464 -484.67464 -342.34651 563.46839 86.599884 -1677.1078 -484.67464 0 135200 -484.67959 -484.67959 -110.99943 -153.66671 -222.61497 43.283391 -484.67959 0 135300 -484.67979 -484.67979 -18.710354 -20.449569 -22.505333 -13.17616 -484.67979 0 135400 -484.67979 -484.67979 -1.3094197 -1.6619101 -3.3779559 1.1116068 -484.67979 0 135500 -484.6798 -484.6798 -0.25415582 -0.28288582 -0.2977486 -0.18183303 -484.6798 0 135600 -484.6798 -484.6798 -0.063682977 -0.053258708 -0.13018434 -0.0076058857 -484.6798 0 135700 -484.6798 -484.6798 -0.00078547232 -0.00076869408 -0.0034089469 0.001821224 -484.6798 0 135800 -484.6798 -484.6798 -0.00011685571 -0.00046383244 2.4748354e-05 8.8516953e-05 -484.6798 0 135900 -484.6798 -484.6798 1.5190472e-06 4.2746682e-06 -1.5727705e-06 1.8552437e-06 -484.6798 0 136000 -484.6798 -484.6798 2.4252181e-08 3.4744077e-08 1.3591427e-08 2.4421039e-08 -484.6798 0 136044 -484.6798 -484.6798 -4.0342227e-09 -1.0072167e-08 -1.2537351e-08 1.050685e-08 -484.6798 0 Loop time of 19.3663 on 1 procs for 915 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 = -484.674643049 -484.679796133 -484.679796133 Force two-norm initial, final = 1.47097 1.5434e-11 Force max component initial, final = 1.33599 9.98539e-12 Final line search alpha, max atom move = 1 9.98539e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.986 | 16.986 | 16.986 | 0.0 | 87.71 Neigh | 0.73375 | 0.73375 | 0.73375 | 0.0 | 3.79 Comm | 0.45861 | 0.45861 | 0.45861 | 0.0 | 2.37 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.01 Other | | 1.185 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136044 -484.85315 -484.85315 -380.2001 625.3699 128.90145 -1894.8717 -484.85315 0 136100 -484.85962 -484.85962 -57.950287 -4.2924868 -239.66524 70.106869 -484.85962 0 136200 -484.86004 -484.86004 33.88379 25.681309 74.929604 1.0404586 -484.86004 0 136300 -484.86005 -484.86005 1.0465105 1.5540997 2.3299551 -0.74452353 -484.86005 0 136400 -484.86005 -484.86005 0.42693214 1.223174 -3.1749523 3.2325748 -484.86005 0 136500 -484.86005 -484.86005 0.042758559 -0.027686903 0.019531286 0.13643129 -484.86005 0 136600 -484.86005 -484.86005 0.029765819 0.1125541 0.012425504 -0.035682148 -484.86005 0 136700 -484.86005 -484.86005 0.0031565033 0.0045828899 0.0062264257 -0.0013398057 -484.86005 0 136800 -484.86005 -484.86005 -0.00018403146 -0.00016622092 -0.00017374117 -0.00021213229 -484.86005 0 136900 -484.86005 -484.86005 -8.9218053e-09 -8.1028775e-09 1.9353983e-09 -2.0597937e-08 -484.86005 0 136929 -484.86005 -484.86005 7.5078745e-10 -2.7175658e-08 -1.0192741e-08 3.9620761e-08 -484.86005 0 Loop time of 18.6082 on 1 procs for 885 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 = -484.853149603 -484.860048061 -484.860048061 Force two-norm initial, final = 1.66281 4.11011e-11 Force max component initial, final = 1.50907 3.15581e-11 Final line search alpha, max atom move = 1 3.15581e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.046 | 16.046 | 16.046 | 0.0 | 86.23 Neigh | 0.83756 | 0.83756 | 0.83756 | 0.0 | 4.50 Comm | 0.463 | 0.463 | 0.463 | 0.0 | 2.49 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 0.01 Other | | 1.259 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 136929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136929 -485.05297 -485.05297 -424.45016 637.73789 170.12475 -2081.2131 -485.05297 0 137000 -485.06116 -485.06116 -56.260011 -53.647052 -74.923358 -40.209623 -485.06116 0 137100 -485.06145 -485.06145 -17.41771 -14.632111 -3.2577224 -34.363296 -485.06145 0 137200 -485.06146 -485.06146 -0.39045295 -0.33587691 -0.22665732 -0.60882462 -485.06146 0 137300 -485.06146 -485.06146 -0.17595746 -0.14587358 -0.9300059 0.5480071 -485.06146 0 137400 -485.06146 -485.06146 -0.0023389555 -0.0022756533 0.024233267 -0.028974481 -485.06146 0 137500 -485.06146 -485.06146 1.7390007e-05 -7.5234511e-05 3.6336752e-05 9.1067781e-05 -485.06146 0 137600 -485.06146 -485.06146 -6.1353028e-06 1.3308639e-05 -1.4558564e-05 -1.7155984e-05 -485.06146 0 137700 -485.06146 -485.06146 -1.7424891e-07 -6.0986953e-07 -1.5216549e-07 2.392883e-07 -485.06146 0 137800 -485.06146 -485.06146 -1.4203172e-09 8.3749135e-09 1.7574979e-08 -3.0210845e-08 -485.06146 0 137900 -485.06146 -485.06146 1.9430848e-09 3.0263694e-09 3.7909225e-09 -9.8803759e-10 -485.06146 0 137927 -485.06146 -485.06146 3.2406402e-09 3.7589332e-09 4.3837422e-09 1.5792451e-09 -485.06146 0 Loop time of 20.9348 on 1 procs for 998 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 = -485.052971521 -485.061455772 -485.061455772 Force two-norm initial, final = 1.81726 5.94737e-12 Force max component initial, final = 1.65699 3.4893e-12 Final line search alpha, max atom move = 1 3.4893e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 87.03 Neigh | 0.76143 | 0.76143 | 0.76143 | 0.0 | 3.64 Comm | 0.5303 | 0.5303 | 0.5303 | 0.0 | 2.53 Output | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.10 Modify | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 0.01 Other | | 1.4 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 91 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 : 137927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137927 -485.2682 -485.2682 -471.58599 604.09282 213.1522 -2232.003 -485.2682 0 138000 -485.27781 -485.27781 -38.124292 -39.664876 -25.222836 -49.485166 -485.27781 0 138100 -485.27806 -485.27806 -10.946079 -12.494113 -6.7202059 -13.623918 -485.27806 0 138200 -485.27806 -485.27806 -4.1496523 -1.5050627 -12.926029 1.9821343 -485.27806 0 138300 -485.27806 -485.27806 -0.065140762 -0.071329945 -0.16301489 0.038922551 -485.27806 0 138400 -485.27806 -485.27806 -0.1032873 -0.034410964 -0.043957644 -0.23149329 -485.27806 0 138500 -485.27806 -485.27806 0.0072056458 0.014241548 0.025021955 -0.017646566 -485.27806 0 138600 -485.27806 -485.27806 -0.0021855032 -0.014816842 -0.019613266 0.027873599 -485.27806 0 138700 -485.27806 -485.27806 3.8498536e-06 -0.00011172728 -7.042593e-05 0.00019370277 -485.27806 0 138763 -485.27806 -485.27806 -1.2898945e-07 -3.3051596e-09 3.6573707e-07 -7.4940027e-07 -485.27806 0 Loop time of 17.8168 on 1 procs for 836 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 = -485.268204778 -485.278060749 -485.278060749 Force two-norm initial, final = 1.93273 6.8579e-10 Force max component initial, final = 1.77649 5.9657e-10 Final line search alpha, max atom move = 1 5.9657e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.337 | 15.337 | 15.337 | 0.0 | 86.08 Neigh | 0.75079 | 0.75079 | 0.75079 | 0.0 | 4.21 Comm | 0.57501 | 0.57501 | 0.57501 | 0.0 | 3.23 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.01 Other | | 1.152 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138763 -485.49154 -485.49154 -478.5893 529.71468 277.59139 -2243.074 -485.49154 0 138800 -485.50127 -485.50127 -90.024399 -93.986733 -71.906899 -104.17956 -485.50127 0 138900 -485.5019 -485.5019 1.4113856 -5.1685116 0.047802083 9.3548662 -485.5019 0 139000 -485.50191 -485.50191 -2.5577029 -3.3839544 -5.4931096 1.2039552 -485.50191 0 139100 -485.50191 -485.50191 -0.31992935 -0.45246791 -0.059653964 -0.44766618 -485.50191 0 139200 -485.50191 -485.50191 0.010255128 0.006120233 -0.0064948389 0.031139991 -485.50191 0 139300 -485.50191 -485.50191 0.00054627219 0.00040717862 0.0010314534 0.00020018453 -485.50191 0 139366 -485.50191 -485.50191 1.1451056e-05 2.1323937e-05 2.7104591e-05 -1.4075361e-05 -485.50191 0 Loop time of 12.7225 on 1 procs for 603 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 = -485.491535275 -485.501910022 -485.501910022 Force two-norm initial, final = 1.93563 6.17531e-08 Force max component initial, final = 1.78469 2.15589e-08 Final line search alpha, max atom move = 1 2.15589e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.045 | 11.045 | 11.045 | 0.0 | 86.81 Neigh | 0.48819 | 0.48819 | 0.48819 | 0.0 | 3.84 Comm | 0.35296 | 0.35296 | 0.35296 | 0.0 | 2.77 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.17 Other | | 0.8146 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 139366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139366 -485.71256 -485.71256 -443.98218 451.06573 367.67013 -2150.6824 -485.71256 0 139400 -485.7219 -485.7219 139.37838 -56.543599 196.24557 278.43315 -485.7219 0 139500 -485.72247 -485.72247 9.7338026 -14.14415 9.9519657 33.393592 -485.72247 0 139600 -485.72247 -485.72247 0.31118637 1.4521451 -1.7496821 1.2310962 -485.72247 0 139700 -485.72247 -485.72247 -0.16138839 0.06489574 -0.19423472 -0.35482618 -485.72247 0 139800 -485.72247 -485.72247 -0.0014165024 0.0035589118 -0.0035481501 -0.0042602689 -485.72247 0 139900 -485.72247 -485.72247 -5.1915417e-05 -2.8087854e-05 -4.3443857e-05 -8.4214539e-05 -485.72247 0 139988 -485.72247 -485.72247 -5.7233212e-07 -7.2800806e-07 -3.4990683e-07 -6.3908146e-07 -485.72247 0 Loop time of 13.1691 on 1 procs for 622 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 = -485.712555399 -485.722473266 -485.722473266 Force two-norm initial, final = 1.86022 9.70615e-10 Force max component initial, final = 1.71061 5.78744e-10 Final line search alpha, max atom move = 1 5.78744e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.334 | 11.334 | 11.334 | 0.0 | 86.07 Neigh | 0.64844 | 0.64844 | 0.64844 | 0.0 | 4.92 Comm | 0.34845 | 0.34845 | 0.34845 | 0.0 | 2.65 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.017745 | 0.017745 | 0.017745 | 0.0 | 0.13 Other | | 0.8197 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 139988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139988 -485.9191 -485.9191 -429.9832 258.70451 451.67143 -2000.3255 -485.9191 0 140000 -485.92562 -485.92562 -30.98888 71.254793 58.643514 -222.86495 -485.92562 0 140100 -485.92772 -485.92772 -7.4153546 -25.19351 -18.514709 21.462154 -485.92772 0 140200 -485.92779 -485.92779 -1.5105 -3.5596062 -2.3050216 1.3331277 -485.92779 0 140300 -485.92779 -485.92779 -2.0805516 -2.856367 0.18237459 -3.5676624 -485.92779 0 140400 -485.92779 -485.92779 -0.29315819 -0.39644149 -0.54645693 0.063423848 -485.92779 0 140500 -485.92779 -485.92779 -0.00016048974 -0.00028675014 -0.00021003146 1.5312392e-05 -485.92779 0 140600 -485.92779 -485.92779 -4.1072656e-05 3.1283792e-05 -0.00019219161 3.7689853e-05 -485.92779 0 140627 -485.92779 -485.92779 -6.6003124e-07 -1.0226009e-06 -8.2898622e-07 -1.2850661e-07 -485.92779 0 Loop time of 14.0819 on 1 procs for 639 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 = -485.919102031 -485.927793809 -485.927793809 Force two-norm initial, final = 1.72566 2.5812e-09 Force max component initial, final = 1.59054 8.12761e-10 Final line search alpha, max atom move = 1 8.12761e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.311 | 11.311 | 11.311 | 0.0 | 80.32 Neigh | 1.1614 | 1.1614 | 1.1614 | 0.0 | 8.25 Comm | 0.46336 | 0.46336 | 0.46336 | 0.0 | 3.29 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 1.144 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140627 -486.09908 -486.09908 -368.5741 55.654781 548.56031 -1709.9374 -486.09908 0 140700 -486.10559 -486.10559 -32.916608 40.078059 -62.155812 -76.672071 -486.10559 0 140800 -486.10569 -486.10569 5.9418548 0.43794191 13.077631 4.3099911 -486.10569 0 140900 -486.1057 -486.1057 -2.4898168 3.4199295 -6.110428 -4.7789519 -486.1057 0 141000 -486.1057 -486.1057 -0.49004564 0.35119464 -3.7456908 1.9243592 -486.1057 0 141100 -486.1057 -486.1057 0.25847744 0.676286 -0.41512792 0.51427424 -486.1057 0 141184 -486.1057 -486.1057 0.010041535 0.05382249 -0.0014447038 -0.022253182 -486.1057 0 Loop time of 12.0934 on 1 procs for 557 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 = -486.099080314 -486.105701297 -486.105701297 Force two-norm initial, final = 1.49928 5.47401e-05 Force max component initial, final = 1.35927 4.27716e-05 Final line search alpha, max atom move = 1 4.27716e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.135 | 10.135 | 10.135 | 0.0 | 83.81 Neigh | 0.80083 | 0.80083 | 0.80083 | 0.0 | 6.62 Comm | 0.44137 | 0.44137 | 0.44137 | 0.0 | 3.65 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.042145 | 0.042145 | 0.042145 | 0.0 | 0.35 Other | | 0.6738 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 97 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 : 141184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141184 -486.24154 -486.24154 -292.31576 -195.92065 645.22823 -1326.2549 -486.24154 0 141200 -486.24469 -486.24469 -380.29101 -392.72824 -322.65977 -425.48501 -486.24469 0 141300 -486.24561 -486.24561 13.427751 14.908081 111.26201 -85.886837 -486.24561 0 141400 -486.24564 -486.24564 0.28527 -0.20564164 1.3923202 -0.33086852 -486.24564 0 141500 -486.24564 -486.24564 0.11383424 -0.14028417 0.366301 0.1154859 -486.24564 0 141600 -486.24564 -486.24564 -0.062724453 -0.30234525 -0.11622942 0.23040131 -486.24564 0 141700 -486.24564 -486.24564 0.0012947021 0.0021766801 0.00080685792 0.00090056828 -486.24564 0 141800 -486.24564 -486.24564 6.2688877e-08 3.1100944e-07 3.0021206e-07 -4.2315486e-07 -486.24564 0 141900 -486.24564 -486.24564 -5.362419e-08 -9.247769e-08 2.0853864e-09 -7.0480266e-08 -486.24564 0 141983 -486.24564 -486.24564 -1.5666191e-08 -1.5978576e-08 -2.0305019e-08 -1.0714977e-08 -486.24564 0 Loop time of 16.3813 on 1 procs for 799 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 = -486.241539939 -486.245640417 -486.245640417 Force two-norm initial, final = 1.23602 2.55204e-11 Force max component initial, final = 1.05402 1.61308e-11 Final line search alpha, max atom move = 1 1.61308e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.902 | 13.902 | 13.902 | 0.0 | 84.86 Neigh | 0.83696 | 0.83696 | 0.83696 | 0.0 | 5.11 Comm | 0.40311 | 0.40311 | 0.40311 | 0.0 | 2.46 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 1.237 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 141983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141983 -486.33832 -486.33832 -201.57856 -424.8247 726.92343 -906.83439 -486.33832 0 142000 -486.33997 -486.33997 64.74243 304.76961 107.62278 -218.1651 -486.33997 0 142100 -486.34031 -486.34031 4.1925085 6.4514133 3.6758823 2.45023 -486.34031 0 142200 -486.34032 -486.34032 -0.8986222 -0.44467202 -2.1253417 -0.12585286 -486.34032 0 142300 -486.34032 -486.34032 -1.9214391 -2.3413968 -1.0608741 -2.3620466 -486.34032 0 142400 -486.34032 -486.34032 -0.011553559 -0.014019725 -0.073288158 0.052647207 -486.34032 0 142500 -486.34032 -486.34032 0.001097328 0.00055957832 0.0018716394 0.00086076617 -486.34032 0 142600 -486.34032 -486.34032 -5.647855e-08 4.2999282e-06 -1.277601e-05 8.3066466e-06 -486.34032 0 142700 -486.34032 -486.34032 -8.8560813e-08 -8.6835572e-08 -1.1966744e-07 -5.9179425e-08 -486.34032 0 142800 -486.34032 -486.34032 6.5845733e-09 1.243007e-08 9.0011527e-09 -1.677503e-09 -486.34032 0 142900 -486.34032 -486.34032 -4.7712183e-09 6.383847e-09 -1.1810653e-08 -8.8868493e-09 -486.34032 0 142996 -486.34032 -486.34032 -3.320297e-09 -6.0144682e-09 -7.8414027e-09 3.8949797e-09 -486.34032 0 Loop time of 20.0953 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.338320557 -486.340320615 -486.340320615 Force two-norm initial, final = 1.01348 9.14208e-12 Force max component initial, final = 0.720572 6.22834e-12 Final line search alpha, max atom move = 1 6.22834e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.462 | 17.462 | 17.462 | 0.0 | 86.90 Neigh | 0.67473 | 0.67473 | 0.67473 | 0.0 | 3.36 Comm | 0.58058 | 0.58058 | 0.58058 | 0.0 | 2.89 Output | 0.020966 | 0.020966 | 0.020966 | 0.0 | 0.10 Modify | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.11 Other | | 1.334 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 92 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 : 142996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142996 -486.387 -486.387 -77.698352 -597.73641 798.20981 -433.56847 -486.387 0 143000 -486.38738 -486.38738 51.935392 -352.23394 283.5429 224.49721 -486.38738 0 143100 -486.38763 -486.38763 2.6175688 6.6091769 4.3569884 -3.1134589 -486.38763 0 143200 -486.38763 -486.38763 -2.9714871 -0.42187285 -3.0749834 -5.4176051 -486.38763 0 143300 -486.38763 -486.38763 -0.49191971 -1.066054 -0.83153658 0.42183143 -486.38763 0 143400 -486.38763 -486.38763 0.71040758 0.068288293 1.577883 0.48505148 -486.38763 0 143500 -486.38763 -486.38763 -0.0081091822 -0.026024367 -0.0057882229 0.0074850433 -486.38763 0 143600 -486.38763 -486.38763 -0.0077011497 -0.0035624853 -0.0040183869 -0.015522577 -486.38763 0 143700 -486.38763 -486.38763 -0.00065107959 -0.00081110878 -0.015357674 0.014215544 -486.38763 0 143800 -486.38763 -486.38763 -1.8385673e-07 -2.3077708e-07 -6.4794046e-07 3.2714734e-07 -486.38763 0 143856 -486.38763 -486.38763 -5.6740279e-08 -8.5866682e-08 -1.2000927e-08 -7.2353228e-08 -486.38763 0 Loop time of 16.6342 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.38700008 -486.387631395 -486.387631395 Force two-norm initial, final = 0.872842 9.12569e-11 Force max component initial, final = 0.634186 6.82356e-11 Final line search alpha, max atom move = 1 6.82356e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.806 | 14.806 | 14.806 | 0.0 | 89.01 Neigh | 0.17389 | 0.17389 | 0.17389 | 0.0 | 1.05 Comm | 0.42726 | 0.42726 | 0.42726 | 0.0 | 2.57 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.01 Other | | 1.224 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 143856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143856 -486.3905 -486.3905 -10.842539 -827.38671 820.32825 -25.469154 -486.3905 0 143900 -486.39075 -486.39075 -0.10469915 0.5159455 -0.27850633 -0.55153661 -486.39075 0 144000 -486.39075 -486.39075 0.748301 1.010511 1.3380062 -0.10361419 -486.39075 0 144100 -486.39075 -486.39075 0.75134698 0.37911194 0.7546281 1.1203009 -486.39075 0 144200 -486.39075 -486.39075 0.18329104 0.13832786 0.19505289 0.21649236 -486.39075 0 144300 -486.39075 -486.39075 0.014544 0.061252944 0.052214895 -0.069835838 -486.39075 0 144320 -486.39075 -486.39075 -0.033804255 -0.10583526 0.0033866067 0.0010358842 -486.39075 0 Loop time of 8.93876 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.390498694 -486.390750107 -486.390750107 Force two-norm initial, final = 0.926393 0.000107246 Force max component initial, final = 0.657339 8.41117e-05 Final line search alpha, max atom move = 1 8.41117e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9173 | 7.9173 | 7.9173 | 0.0 | 88.57 Neigh | 0.13463 | 0.13463 | 0.13463 | 0.0 | 1.51 Comm | 0.21793 | 0.21793 | 0.21793 | 0.0 | 2.44 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.6677 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 144320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144320 -486.3462 -486.3462 72.754738 -21.970293 -172.37201 412.60652 -486.3462 0 144400 -486.34659 -486.34659 0.22462019 6.1199612 -1.0524341 -4.3936665 -486.34659 0 144500 -486.34659 -486.34659 -0.43911548 -0.64895772 -0.097939598 -0.57044913 -486.34659 0 144600 -486.34659 -486.34659 0.0072654294 -0.038930529 0.071210687 -0.010483871 -486.34659 0 144700 -486.34659 -486.34659 -6.6072727e-05 -2.9005725e-05 -0.00010625463 -6.2957829e-05 -486.34659 0 144800 -486.34659 -486.34659 1.1393368e-07 6.6235395e-07 -6.2004478e-07 2.9949187e-07 -486.34659 0 144878 -486.34659 -486.34659 -7.5147375e-08 -5.1392691e-08 -5.3998495e-08 -1.2005094e-07 -486.34659 0 Loop time of 10.8453 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.346195052 -486.346594361 -486.346594361 Force two-norm initial, final = 0.373686 1.13738e-10 Force max component initial, final = 0.327804 9.53699e-11 Final line search alpha, max atom move = 1 9.53699e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5509 | 9.5509 | 9.5509 | 0.0 | 88.06 Neigh | 0.25518 | 0.25518 | 0.25518 | 0.0 | 2.35 Comm | 0.21369 | 0.21369 | 0.21369 | 0.0 | 1.97 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.19 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.01 Other | | 0.8036 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 144878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144878 -486.30432 -486.30432 78.628901 -928.61328 764.29706 400.20292 -486.30432 0 144900 -486.30489 -486.30489 120.72112 90.230749 139.52551 132.40711 -486.30489 0 145000 -486.30493 -486.30493 -0.26550048 -0.58666669 0.5544537 -0.76428846 -486.30493 0 145100 -486.30493 -486.30493 -0.52398991 -0.14845707 -0.12151049 -1.3020022 -486.30493 0 145200 -486.30493 -486.30493 -0.037030839 -0.011939241 0.089187508 -0.18834078 -486.30493 0 145300 -486.30493 -486.30493 -0.0027922 -0.020334953 0.009503681 0.0024546721 -486.30493 0 145400 -486.30493 -486.30493 5.151203e-07 8.8856678e-06 -7.9210533e-07 -6.5482016e-06 -486.30493 0 145490 -486.30493 -486.30493 -5.6504338e-07 -8.1471036e-07 -4.9131017e-07 -3.891096e-07 -486.30493 0 Loop time of 12.0573 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.304317509 -486.304931749 -486.304931749 Force two-norm initial, final = 1.0134 8.20149e-10 Force max component initial, final = 0.737786 6.47562e-10 Final line search alpha, max atom move = 1 6.47562e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 91.01 Neigh | 0.31111 | 0.31111 | 0.31111 | 0.0 | 2.58 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 1.22 Output | 0.016622 | 0.016622 | 0.016622 | 0.0 | 0.14 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.01 Other | | 0.6081 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 145490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145490 -486.23868 -486.23868 146.07407 -945.44703 747.96802 635.70122 -486.23868 0 145500 -486.23959 -486.23959 -24.048199 -26.842093 -25.703365 -19.599139 -486.23959 0 145600 -486.2398 -486.2398 -47.807694 -33.651395 -43.199976 -66.571712 -486.2398 0 145700 -486.2398 -486.2398 -0.79200044 -1.1640691 0.021100706 -1.2330329 -486.2398 0 145800 -486.2398 -486.2398 0.062166833 0.065751804 -0.052259368 0.17300806 -486.2398 0 145840 -486.2398 -486.2398 0.010665704 0.0061342504 0.013343952 0.012518909 -486.2398 0 Loop time of 7.11967 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.238679236 -486.239802269 -486.239802269 Force two-norm initial, final = 1.09676 1.539e-05 Force max component initial, final = 0.751193 1.06e-05 Final line search alpha, max atom move = 1 1.06e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2048 | 6.2048 | 6.2048 | 0.0 | 87.15 Neigh | 0.30453 | 0.30453 | 0.30453 | 0.0 | 4.28 Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 2.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.01 Other | | 0.4624 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 145840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145840 -486.16166 -486.16166 184.30893 -911.94981 692.97909 771.89752 -486.16166 0 145900 -486.16308 -486.16308 -5.3471034 -0.55893054 -23.069386 7.5870061 -486.16308 0 146000 -486.1631 -486.1631 -0.72653333 -4.9894786 0.41755588 2.3923228 -486.1631 0 146100 -486.1631 -486.1631 -0.17969354 -0.83263813 2.0052712 -1.7117137 -486.1631 0 146200 -486.1631 -486.1631 -0.1137833 1.0609144 -0.93736916 -0.46489513 -486.1631 0 146300 -486.1631 -486.1631 -0.0014800315 -0.0082387342 0.0097912193 -0.0059925797 -486.1631 0 146400 -486.1631 -486.1631 -8.3858828e-05 -4.8848623e-05 0.00012341903 -0.00032614689 -486.1631 0 146500 -486.1631 -486.1631 -7.3360842e-08 1.4117879e-07 -3.9956784e-07 3.8306532e-08 -486.1631 0 146593 -486.1631 -486.1631 -1.081898e-08 -1.0667352e-07 -1.5781481e-07 2.3203139e-07 -486.1631 0 Loop time of 14.7707 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.161655874 -486.163103404 -486.163103404 Force two-norm initial, final = 1.11649 2.4365e-10 Force max component initial, final = 0.724636 1.84355e-10 Final line search alpha, max atom move = 1 1.84355e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.061 | 13.061 | 13.061 | 0.0 | 88.42 Neigh | 0.27185 | 0.27185 | 0.27185 | 0.0 | 1.84 Comm | 0.33695 | 0.33695 | 0.33695 | 0.0 | 2.28 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.15 Other | | 1.079 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 146593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146593 -486.08391 -486.08391 179.9953 -819.26239 576.93271 782.31558 -486.08391 0 146600 -486.08491 -486.08491 -115.43266 192.85813 -345.72904 -193.42707 -486.08491 0 146700 -486.08532 -486.08532 19.274307 14.804298 34.483701 8.5349215 -486.08532 0 146800 -486.08532 -486.08532 -0.27473102 -0.93249958 0.65228899 -0.54398248 -486.08532 0 146900 -486.08532 -486.08532 -0.53401568 -0.0073987518 -0.62381911 -0.97082917 -486.08532 0 147000 -486.08532 -486.08532 -0.00013563878 0.0012348248 -0.0011089278 -0.00053281334 -486.08532 0 147037 -486.08532 -486.08532 5.7666391e-07 0.00092725319 -0.0010876296 0.00016210643 -486.08532 0 Loop time of 9.01417 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.083914555 -486.08532446 -486.08532446 Force two-norm initial, final = 1.03119 1.22929e-06 Force max component initial, final = 0.651054 8.64231e-07 Final line search alpha, max atom move = 1 8.64231e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.65 | 7.65 | 7.65 | 0.0 | 84.87 Neigh | 0.48883 | 0.48883 | 0.48883 | 0.0 | 5.42 Comm | 0.43304 | 0.43304 | 0.43304 | 0.0 | 4.80 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.01 Other | | 0.4412 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 147037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147037 -486.01437 -486.01437 163.76615 -678.51984 464.66702 705.15127 -486.01437 0 147100 -486.01545 -486.01545 6.198555 4.1065271 4.6565391 9.8325989 -486.01545 0 147200 -486.01548 -486.01548 -0.077567599 0.083867018 -0.16730389 -0.14926593 -486.01548 0 147300 -486.01548 -486.01548 -0.27549092 0.18864107 -0.36524774 -0.64986611 -486.01548 0 147400 -486.01548 -486.01548 0.0047528923 0.0043472389 0.0046678074 0.0052436305 -486.01548 0 147500 -486.01548 -486.01548 5.9233896e-07 1.19761e-05 -2.6489058e-05 1.6289975e-05 -486.01548 0 147600 -486.01548 -486.01548 -2.4449172e-08 -9.4496974e-08 -4.8765324e-08 6.9914783e-08 -486.01548 0 147671 -486.01548 -486.01548 -7.3255602e-09 4.9907545e-09 -1.0555658e-08 -1.6411777e-08 -486.01548 0 Loop time of 12.6063 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.014367926 -486.015476282 -486.015476282 Force two-norm initial, final = 0.880709 1.80774e-11 Force max component initial, final = 0.560429 1.30424e-11 Final line search alpha, max atom move = 1 1.30424e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.136 | 11.136 | 11.136 | 0.0 | 88.34 Neigh | 0.384 | 0.384 | 0.384 | 0.0 | 3.05 Comm | 0.37436 | 0.37436 | 0.37436 | 0.0 | 2.97 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.01 Other | | 0.7103 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 147671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147671 -485.95955 -485.95955 124.80573 -507.35093 340.0576 541.71053 -485.95955 0 147700 -485.96017 -485.96017 23.485319 -22.452359 114.53636 -21.628041 -485.96017 0 147800 -485.96022 -485.96022 -4.9257739 -6.0911983 -3.3274579 -5.3586654 -485.96022 0 147900 -485.96022 -485.96022 -1.2340881 0.80710578 0.87750926 -5.3868792 -485.96022 0 148000 -485.96022 -485.96022 0.083509795 -0.22154583 0.21931058 0.25276464 -485.96022 0 148100 -485.96022 -485.96022 0.046442376 0.042678921 0.018970653 0.077677555 -485.96022 0 148200 -485.96022 -485.96022 -5.6710252e-05 -9.5322443e-05 -6.9603349e-05 -5.204963e-06 -485.96022 0 148300 -485.96022 -485.96022 -1.0977854e-07 1.0623458e-07 9.7952222e-09 -4.4536543e-07 -485.96022 0 148400 -485.96022 -485.96022 -4.4601763e-08 -5.8941237e-08 3.1946116e-09 -7.8058662e-08 -485.96022 0 148417 -485.96022 -485.96022 -2.0379699e-09 -4.9545582e-10 -1.3927102e-08 8.308648e-09 -485.96022 0 Loop time of 14.7401 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.959545841 -485.96021775 -485.96021775 Force two-norm initial, final = 0.66511 1.35402e-11 Force max component initial, final = 0.430572 1.10694e-11 Final line search alpha, max atom move = 1 1.10694e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 88.53 Neigh | 0.48232 | 0.48232 | 0.48232 | 0.0 | 3.27 Comm | 0.30961 | 0.30961 | 0.30961 | 0.0 | 2.10 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.021963 | 0.021963 | 0.021963 | 0.0 | 0.15 Other | | 0.8762 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 148417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148417 -485.92412 -485.92412 74.800096 -327.87304 195.50712 356.76622 -485.92412 0 148500 -485.92441 -485.92441 4.7481628 4.4759539 0.4842837 9.2842506 -485.92441 0 148600 -485.92441 -485.92441 -1.6703245 -1.5179217 -2.270027 -1.2230247 -485.92441 0 148700 -485.92441 -485.92441 -0.11593138 -1.0253121 0.10102167 0.57649632 -485.92441 0 148800 -485.92441 -485.92441 -0.12363695 0.93674659 -0.51247133 -0.79518612 -485.92441 0 148900 -485.92441 -485.92441 0.030964853 0.16612961 0.037584237 -0.11081929 -485.92441 0 149000 -485.92441 -485.92441 -0.004124001 -0.0022065557 -0.0043937646 -0.0057716825 -485.92441 0 149100 -485.92441 -485.92441 -8.4091521e-05 -0.00019820386 -0.00032628856 0.00027221786 -485.92441 0 149200 -485.92441 -485.92441 1.2458671e-07 1.4259231e-07 1.2417618e-07 1.0699164e-07 -485.92441 0 149300 -485.92441 -485.92441 6.3107767e-09 5.9020878e-09 5.9823272e-09 7.0479153e-09 -485.92441 0 149345 -485.92441 -485.92441 5.8815988e-09 6.8179254e-10 1.0938474e-08 6.0245297e-09 -485.92441 0 Loop time of 18.028 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.924121701 -485.924406626 -485.924406626 Force two-norm initial, final = 0.426027 1.02531e-11 Force max component initial, final = 0.283593 8.6948e-12 Final line search alpha, max atom move = 1 8.6948e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.957 | 15.957 | 15.957 | 0.0 | 88.51 Neigh | 0.29989 | 0.29989 | 0.29989 | 0.0 | 1.66 Comm | 0.40624 | 0.40624 | 0.40624 | 0.0 | 2.25 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.01 Other | | 1.362 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 149345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149345 -485.91053 -485.91053 32.069111 -112.47905 75.493712 133.19267 -485.91053 0 149400 -485.91057 -485.91057 2.9867165 -4.587808 -1.786753 15.334711 -485.91057 0 149500 -485.91058 -485.91058 0.52751278 0.94526468 -0.91038996 1.5476636 -485.91058 0 149600 -485.91058 -485.91058 0.36325887 0.077323745 1.0566549 -0.044202007 -485.91058 0 149700 -485.91058 -485.91058 0.19137237 0.18797078 0.18501776 0.20112859 -485.91058 0 149768 -485.91058 -485.91058 0.00015573526 -0.0010074435 0.0017700277 -0.0002953784 -485.91058 0 Loop time of 8.15714 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.910530019 -485.910575241 -485.910575241 Force two-norm initial, final = 0.155819 4.23336e-06 Force max component initial, final = 0.105879 1.40705e-06 Final line search alpha, max atom move = 1 1.40705e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4706 | 7.4706 | 7.4706 | 0.0 | 91.58 Neigh | 0.072073 | 0.072073 | 0.072073 | 0.0 | 0.88 Comm | 0.12777 | 0.12777 | 0.12777 | 0.0 | 1.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.01 Other | | 0.4856 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 149768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149768 -485.91976 -485.91976 -8.766138 107.29903 -47.793053 -85.804387 -485.91976 0 149800 -485.91978 -485.91978 1.9049195 1.5707076 5.4093508 -1.2652999 -485.91978 0 149900 -485.91978 -485.91978 -1.0419186 -0.84210532 -1.3563675 -0.92728314 -485.91978 0 150000 -485.91978 -485.91978 -0.045608446 -0.016827376 0.034602844 -0.15460081 -485.91978 0 150100 -485.91978 -485.91978 0.02323877 0.03713579 0.074550834 -0.041970312 -485.91978 0 150200 -485.91978 -485.91978 -0.00058905543 -0.0010358269 -0.0023664597 0.0016351202 -485.91978 0 150300 -485.91978 -485.91978 -1.2775056e-06 1.2025054e-06 1.508665e-06 -6.543687e-06 -485.91978 0 150400 -485.91978 -485.91978 -2.0522702e-08 -3.4178838e-08 8.9545353e-09 -3.6343804e-08 -485.91978 0 150464 -485.91978 -485.91978 -1.5877411e-09 -1.1912985e-08 -6.3015103e-09 1.3451272e-08 -485.91978 0 Loop time of 13.4283 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.919755177 -485.9197841 -485.9197841 Force two-norm initial, final = 0.119667 1.56311e-11 Force max component initial, final = 0.0852972 1.06932e-11 Final line search alpha, max atom move = 1 1.06932e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.272 | 12.272 | 12.272 | 0.0 | 91.39 Neigh | 0.090515 | 0.090515 | 0.090515 | 0.0 | 0.67 Comm | 0.38593 | 0.38593 | 0.38593 | 0.0 | 2.87 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.16 Other | | 0.6573 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 150464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150464 -485.95102 -485.95102 -67.771322 301.05266 -191.03056 -313.33606 -485.95102 0 150500 -485.95124 -485.95124 -10.518588 -9.6194022 -13.643327 -8.2930364 -485.95124 0 150600 -485.95126 -485.95126 -0.42948236 -0.37215694 -0.28275726 -0.63353287 -485.95126 0 150700 -485.95126 -485.95126 -0.28564266 -0.68224907 -0.70793887 0.53325996 -485.95126 0 150800 -485.95126 -485.95126 -0.031005108 -0.01757274 0.02774223 -0.10318481 -485.95126 0 150869 -485.95126 -485.95126 0.00054274705 0.00016332363 -0.0083872064 0.0098521239 -485.95126 0 Loop time of 8.07544 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.95102305 -485.951257541 -485.951257541 Force two-norm initial, final = 0.386924 1.05333e-05 Force max component initial, final = 0.249085 7.83218e-06 Final line search alpha, max atom move = 1 7.83218e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1029 | 7.1029 | 7.1029 | 0.0 | 87.96 Neigh | 0.3077 | 0.3077 | 0.3077 | 0.0 | 3.81 Comm | 0.24721 | 0.24721 | 0.24721 | 0.0 | 3.06 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.01 Other | | 0.4166 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 150869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150869 -486.00214 -486.00214 -89.435056 496.06581 -302.15506 -462.21591 -486.00214 0 150900 -486.00267 -486.00267 33.349206 -8.6829489 27.678022 81.052545 -486.00267 0 151000 -486.0027 -486.0027 -2.9355213 -1.9671347 -2.6049703 -4.234459 -486.0027 0 151100 -486.0027 -486.0027 0.16467369 0.36577598 -0.018320616 0.1465657 -486.0027 0 151200 -486.0027 -486.0027 0.0034261695 0.0010271619 0.0093706524 -0.00011930579 -486.0027 0 151220 -486.0027 -486.0027 -0.0024466517 0.00096514673 -0.0050873172 -0.0032177847 -486.0027 0 Loop time of 7.09517 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.00213587 -486.002703076 -486.002703076 Force two-norm initial, final = 0.605264 6.00632e-06 Force max component initial, final = 0.394328 4.04417e-06 Final line search alpha, max atom move = 1 4.04417e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0802 | 6.0802 | 6.0802 | 0.0 | 85.69 Neigh | 0.2018 | 0.2018 | 0.2018 | 0.0 | 2.84 Comm | 0.2192 | 0.2192 | 0.2192 | 0.0 | 3.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.593 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 151220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151220 -486.06898 -486.06898 -138.97926 634.74119 -429.65941 -622.01957 -486.06898 0 151300 -486.06996 -486.06996 4.2139184 -1.6662253 6.3242728 7.9837078 -486.06996 0 151400 -486.06997 -486.06997 0.65836297 -0.6584902 2.0887899 0.54478921 -486.06997 0 151500 -486.06997 -486.06997 -0.14549818 -0.64231516 -0.046955213 0.25277582 -486.06997 0 151600 -486.06997 -486.06997 -0.12055803 -0.048149229 -0.19923685 -0.11428802 -486.06997 0 151700 -486.06997 -486.06997 -0.0023384351 -0.012392495 0.014315984 -0.0089387944 -486.06997 0 151800 -486.06997 -486.06997 8.5292957e-06 0.00064960798 -0.00015332575 -0.00047069435 -486.06997 0 151900 -486.06997 -486.06997 -4.1017816e-07 3.294201e-07 2.3471988e-06 -3.9071533e-06 -486.06997 0 152000 -486.06997 -486.06997 4.5339184e-08 6.3254387e-07 1.83267e-07 -6.7979332e-07 -486.06997 0 152100 -486.06997 -486.06997 7.2465219e-10 6.4987046e-11 1.7741911e-09 3.3477843e-10 -486.06997 0 152117 -486.06997 -486.06997 -3.9591405e-09 4.9713685e-10 -2.2273107e-09 -1.0147248e-08 -486.06997 0 Loop time of 17.6904 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.068982005 -486.069967523 -486.069967523 Force two-norm initial, final = 0.803809 8.81317e-12 Force max component initial, final = 0.504533 8.06627e-12 Final line search alpha, max atom move = 1 8.06627e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.679 | 15.679 | 15.679 | 0.0 | 88.63 Neigh | 0.4918 | 0.4918 | 0.4918 | 0.0 | 2.78 Comm | 0.41348 | 0.41348 | 0.41348 | 0.0 | 2.34 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.13 Other | | 1.084 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 152117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152117 -486.14527 -486.14527 -162.36766 777.9871 -538.56045 -726.52961 -486.14527 0 152200 -486.14656 -486.14656 -4.8582418 41.242721 -16.297829 -39.519617 -486.14656 0 152300 -486.14659 -486.14659 -0.58437642 -0.66586921 -2.5254345 1.4381745 -486.14659 0 152400 -486.14659 -486.14659 -1.6020523 -2.7245248 -1.9088071 -0.17282489 -486.14659 0 152500 -486.14659 -486.14659 0.051544512 0.31180959 -0.59317661 0.43600056 -486.14659 0 152600 -486.14659 -486.14659 0.0018422451 -0.013543064 0.010341304 0.008728496 -486.14659 0 152700 -486.14659 -486.14659 4.4833061e-06 5.8156128e-06 -4.620616e-06 1.2254921e-05 -486.14659 0 152800 -486.14659 -486.14659 1.7097512e-08 1.0215748e-07 1.0191533e-08 -6.1056477e-08 -486.14659 0 152900 -486.14659 -486.14659 -1.5377978e-08 -1.7292201e-09 -1.3914019e-08 -3.0490695e-08 -486.14659 0 153000 -486.14659 -486.14659 -3.1690351e-10 9.0583761e-11 -3.981459e-09 2.9401647e-09 -486.14659 0 153019 -486.14659 -486.14659 -2.1126153e-09 -3.6523396e-09 -2.4825503e-10 -2.4372512e-09 -486.14659 0 Loop time of 18.0718 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.145272071 -486.146591406 -486.146591406 Force two-norm initial, final = 0.968543 4.53116e-12 Force max component initial, final = 0.61834 2.90173e-12 Final line search alpha, max atom move = 1 2.90173e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.826 | 15.826 | 15.826 | 0.0 | 87.58 Neigh | 0.76031 | 0.76031 | 0.76031 | 0.0 | 4.21 Comm | 0.3606 | 0.3606 | 0.3606 | 0.0 | 2.00 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.01 Other | | 1.122 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 153019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153019 -486.22221 -486.22221 -162.07988 870.37512 -627.66599 -728.94877 -486.22221 0 153100 -486.22359 -486.22359 5.4928281 -0.97149222 1.6105095 15.839467 -486.22359 0 153200 -486.2236 -486.2236 0.12915642 -0.96326977 1.4148559 -0.06411684 -486.2236 0 153300 -486.2236 -486.2236 -0.070889793 0.15567563 -0.33272693 -0.035618077 -486.2236 0 153400 -486.2236 -486.2236 -0.025873993 -0.48354732 0.33643808 0.069487259 -486.2236 0 153500 -486.2236 -486.2236 -0.029567156 -0.034152884 -0.016140335 -0.03840825 -486.2236 0 153600 -486.2236 -486.2236 -0.00015262353 -4.6692957e-05 -0.0023242483 0.0019130707 -486.2236 0 153700 -486.2236 -486.2236 0.0010029725 0.0015042397 0.0010871407 0.00041753721 -486.2236 0 153738 -486.2236 -486.2236 -5.6660072e-07 3.5387476e-08 -1.0922383e-06 -6.4295136e-07 -486.2236 0 Loop time of 14.2435 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.222207456 -486.223600844 -486.223600844 Force two-norm initial, final = 1.04987 9.07252e-08 Force max component initial, final = 0.691703 1.84011e-08 Final line search alpha, max atom move = 1 1.84011e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.644 | 12.644 | 12.644 | 0.0 | 88.77 Neigh | 0.38013 | 0.38013 | 0.38013 | 0.0 | 2.67 Comm | 0.34297 | 0.34297 | 0.34297 | 0.0 | 2.41 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.01 Other | | 0.8749 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 153738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153738 -486.28949 -486.28949 -157.20636 886.8507 -703.06039 -655.40939 -486.28949 0 153800 -486.29062 -486.29062 4.489163 26.872945 -0.32111758 -13.084338 -486.29062 0 153900 -486.29065 -486.29065 -0.048301496 0.02374328 -1.0367521 0.86810435 -486.29065 0 154000 -486.29065 -486.29065 0.77656395 0.78937082 0.62213838 0.91818265 -486.29065 0 154100 -486.29065 -486.29065 -0.75737321 -1.2657462 -0.23821158 -0.76816186 -486.29065 0 154200 -486.29065 -486.29065 0.040386362 0.03590547 0.051324991 0.033928625 -486.29065 0 154300 -486.29065 -486.29065 -0.0015300759 -0.0022916956 -0.0024235794 0.00012504727 -486.29065 0 154335 -486.29065 -486.29065 -0.00024672321 0.00041947998 -0.00034052839 -0.00081912123 -486.29065 0 Loop time of 11.8665 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.289494892 -486.290645849 -486.290645849 Force two-norm initial, final = 1.05373 1.05565e-06 Force max component initial, final = 0.704724 6.5096e-07 Final line search alpha, max atom move = 1 6.5096e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 87.64 Neigh | 0.30406 | 0.30406 | 0.30406 | 0.0 | 2.56 Comm | 0.36876 | 0.36876 | 0.36876 | 0.0 | 3.11 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.18 Other | | 0.772 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 154335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154335 -486.3355 -486.3355 -92.566334 902.7222 -748.97759 -431.44361 -486.3355 0 154400 -486.33616 -486.33616 -2.6537344 -2.8827256 -5.4974269 0.41894923 -486.33616 0 154500 -486.33617 -486.33617 -1.7843679 -1.5255064 2.1440875 -5.9716848 -486.33617 0 154600 -486.33617 -486.33617 -0.93117491 -1.4731865 -1.379355 0.059016731 -486.33617 0 154700 -486.33617 -486.33617 0.33230125 0.22565719 0.36419013 0.40705642 -486.33617 0 154800 -486.33617 -486.33617 0.16225145 -0.20610565 0.50965053 0.18320947 -486.33617 0 154818 -486.33617 -486.33617 0.0034842588 0.0053937881 0.013888633 -0.0088296448 -486.33617 0 Loop time of 9.64159 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.335497807 -486.33617121 -486.33617121 Force two-norm initial, final = 1.00025 2.06481e-05 Force max component initial, final = 0.717272 1.10383e-05 Final line search alpha, max atom move = 1 1.10383e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5106 | 8.5106 | 8.5106 | 0.0 | 88.27 Neigh | 0.20945 | 0.20945 | 0.20945 | 0.0 | 2.17 Comm | 0.18859 | 0.18859 | 0.18859 | 0.0 | 1.96 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.22 Other | | 0.7112 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 154818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154818 -486.34844 -486.34844 -16.557761 833.62048 -763.07124 -120.22253 -486.34844 0 154900 -486.3487 -486.3487 7.3921368 1.4034898 5.6013424 15.171578 -486.3487 0 155000 -486.34871 -486.34871 0.36094829 1.5617319 2.343568 -2.822455 -486.34871 0 155100 -486.34871 -486.34871 -0.20765352 0.18883665 -0.285624 -0.5261732 -486.34871 0 155200 -486.34871 -486.34871 0.18832705 0.1100467 0.26760834 0.18732612 -486.34871 0 155300 -486.34871 -486.34871 0.081260129 0.2475389 0.074401857 -0.078160375 -486.34871 0 155400 -486.34871 -486.34871 0.042662972 0.062895142 0.035597945 0.029495829 -486.34871 0 155500 -486.34871 -486.34871 0.001686088 0.014837742 -0.0050477633 -0.0047317146 -486.34871 0 155551 -486.34871 -486.34871 0.00023395582 -0.0047567494 0.0052573215 0.00020129535 -486.34871 0 Loop time of 14.3103 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.348437126 -486.348705972 -486.348705972 Force two-norm initial, final = 0.90401 5.6825e-06 Force max component initial, final = 0.662332 4.17836e-06 Final line search alpha, max atom move = 1 4.17836e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.887 | 12.887 | 12.887 | 0.0 | 90.05 Neigh | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.87 Comm | 0.4914 | 0.4914 | 0.4914 | 0.0 | 3.43 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.14 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.12 Other | | 0.7683 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 155551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155551 -486.31862 -486.31862 75.116214 659.64386 -736.34761 302.05239 -486.31862 0 155600 -486.31899 -486.31899 16.636178 23.752927 10.961759 15.193849 -486.31899 0 155700 -486.319 -486.319 -4.6833268 -5.1362075 -1.7031422 -7.2106307 -486.319 0 155800 -486.319 -486.319 0.11320271 0.56001431 0.17127601 -0.39168218 -486.319 0 155900 -486.319 -486.319 -0.053298283 -0.068703813 0.073762665 -0.1649537 -486.319 0 156000 -486.319 -486.319 -2.606604e-05 3.9870016e-05 -0.00011176137 -6.3067677e-06 -486.319 0 156100 -486.319 -486.319 -5.0728111e-08 -6.3447366e-07 6.4447682e-07 -1.6218749e-07 -486.319 0 156153 -486.319 -486.319 5.4898286e-09 1.6952231e-08 5.4056261e-10 -1.0233075e-09 -486.319 0 Loop time of 11.911 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.318622954 -486.318998754 -486.318998754 Force two-norm initial, final = 0.825717 2.52623e-11 Force max component initial, final = 0.585041 1.34659e-11 Final line search alpha, max atom move = 1 1.34659e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.549 | 10.549 | 10.549 | 0.0 | 88.56 Neigh | 0.3257 | 0.3257 | 0.3257 | 0.0 | 2.73 Comm | 0.23435 | 0.23435 | 0.23435 | 0.0 | 1.97 Output | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.17 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.7804 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 156153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156153 -486.24094 -486.24094 161.43162 458.16724 -717.81601 743.94363 -486.24094 0 156200 -486.24226 -486.24226 -21.609146 -47.932419 -25.216495 8.3214761 -486.24226 0 156300 -486.24231 -486.24231 1.2997277 4.3240325 -5.659168 5.2343185 -486.24231 0 156400 -486.24232 -486.24232 2.7882676 3.1215591 1.8692781 3.3739657 -486.24232 0 156500 -486.24232 -486.24232 -0.060319092 -0.11358351 -0.12707754 0.059703772 -486.24232 0 156600 -486.24232 -486.24232 0.0008879416 0.0010694842 0.001003165 0.00059117554 -486.24232 0 156700 -486.24232 -486.24232 5.2708133e-07 9.2526422e-06 2.018272e-06 -9.6896702e-06 -486.24232 0 156800 -486.24232 -486.24232 -5.8590015e-08 8.0023205e-09 -1.094085e-07 -7.4363862e-08 -486.24232 0 156897 -486.24232 -486.24232 -2.4103112e-08 -4.1726119e-08 1.0589427e-08 -4.1172643e-08 -486.24232 0 Loop time of 14.822 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.240939721 -486.242316195 -486.242316195 Force two-norm initial, final = 0.922079 4.79766e-11 Force max component initial, final = 0.5911 3.3151e-11 Final line search alpha, max atom move = 1 3.3151e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 88.44 Neigh | 0.53032 | 0.53032 | 0.53032 | 0.0 | 3.58 Comm | 0.33309 | 0.33309 | 0.33309 | 0.0 | 2.25 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 0.8478 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 156897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156897 -486.11572 -486.11572 278.39496 235.42728 -640.96219 1240.7198 -486.11572 0 156900 -486.11659 -486.11659 -256.4837 -1467.1383 105.60091 592.08627 -486.11659 0 157000 -486.11909 -486.11909 5.1383238 -4.6148516 11.765998 8.2638251 -486.11909 0 157100 -486.1191 -486.1191 0.28971681 0.63813752 0.3841267 -0.15311378 -486.1191 0 157200 -486.1191 -486.1191 -0.07789452 1.0283502 -0.64110624 -0.62092751 -486.1191 0 157300 -486.1191 -486.1191 0.002949391 0.0077976812 0.0090681053 -0.0080176135 -486.1191 0 157400 -486.1191 -486.1191 0.00017623446 -0.0008690486 0.0016003433 -0.00020259127 -486.1191 0 157440 -486.1191 -486.1191 5.0697424e-05 0.00019105356 -1.8298287e-05 -2.0663003e-05 -486.1191 0 Loop time of 11.0733 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.115722361 -486.119104337 -486.119104337 Force two-norm initial, final = 1.17429 1.86904e-07 Force max component initial, final = 0.9859 1.51831e-07 Final line search alpha, max atom move = 1 1.51831e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4305 | 9.4305 | 9.4305 | 0.0 | 85.17 Neigh | 0.66052 | 0.66052 | 0.66052 | 0.0 | 5.96 Comm | 0.36843 | 0.36843 | 0.36843 | 0.0 | 3.33 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.19 Other | | 0.592 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 157440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157440 -485.95003 -485.95003 362.64276 -14.564238 -555.50669 1657.9992 -485.95003 0 157500 -485.95571 -485.95571 32.538733 4.1056715 60.786747 32.723782 -485.95571 0 157600 -485.95585 -485.95585 1.5227831 2.5365136 -0.94799446 2.9798301 -485.95585 0 157700 -485.95585 -485.95585 0.14157208 -0.59790656 -0.65704888 1.6796717 -485.95585 0 157800 -485.95585 -485.95585 -0.17646676 -0.10862114 -0.15228995 -0.2684892 -485.95585 0 157900 -485.95585 -485.95585 -0.10796213 -0.14275416 -0.094708557 -0.086423682 -485.95585 0 158000 -485.95585 -485.95585 -0.031719643 -0.084879422 -0.015292463 0.005012958 -485.95585 0 158100 -485.95585 -485.95585 -0.0019192794 0.010713838 -0.026565785 0.010094109 -485.95585 0 158200 -485.95585 -485.95585 -0.0056078687 -0.01102233 -0.011725937 0.0059246617 -485.95585 0 158239 -485.95585 -485.95585 0.0026516038 0.0057217048 0.0072288032 -0.0049956968 -485.95585 0 Loop time of 16.0982 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.950028772 -485.955849668 -485.955849668 Force two-norm initial, final = 1.46059 1.13794e-05 Force max component initial, final = 1.31769 5.74715e-06 Final line search alpha, max atom move = 1 5.74715e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.308 | 14.308 | 14.308 | 0.0 | 88.88 Neigh | 0.60139 | 0.60139 | 0.60139 | 0.0 | 3.74 Comm | 0.36462 | 0.36462 | 0.36462 | 0.0 | 2.26 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.13 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.01 Other | | 0.802 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 158239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158239 -485.75454 -485.75454 435.23728 -252.48966 -459.1997 2017.4012 -485.75454 0 158300 -485.76255 -485.76255 -13.400351 -55.567403 38.436999 -23.070648 -485.76255 0 158400 -485.76276 -485.76276 1.1402554 3.7036526 0.79376751 -1.0766537 -485.76276 0 158500 -485.76276 -485.76276 0.10104494 0.47408215 -0.015182805 -0.15576453 -485.76276 0 158600 -485.76276 -485.76276 0.043106603 0.069840963 0.072019416 -0.012540571 -485.76276 0 158700 -485.76276 -485.76276 0.002360009 -0.0017486265 0.0033545947 0.0054740588 -485.76276 0 158800 -485.76276 -485.76276 0.0020917108 -0.0010868565 0.0019176639 0.0054443249 -485.76276 0 158847 -485.76276 -485.76276 -3.9808597e-05 -0.00016865569 6.963365e-05 -2.0403752e-05 -485.76276 0 Loop time of 12.3138 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 = -485.754542207 -485.762758721 -485.762758721 Force two-norm initial, final = 1.74231 1.4752e-07 Force max component initial, final = 1.60366 1.34122e-07 Final line search alpha, max atom move = 1 1.34122e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 87.32 Neigh | 0.54295 | 0.54295 | 0.54295 | 0.0 | 4.41 Comm | 0.3081 | 0.3081 | 0.3081 | 0.0 | 2.50 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.17 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.6884 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 158847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158847 -485.5415 -485.5415 472.45739 -457.00265 -363.99829 2238.3731 -485.5415 0 158900 -485.55103 -485.55103 -127.44896 -177.30554 3.7349023 -208.77623 -485.55103 0 159000 -485.55134 -485.55134 3.8023097 9.6383769 5.4102187 -3.6416666 -485.55134 0 159100 -485.55135 -485.55135 -1.2235557 -0.97215846 -1.2383158 -1.4601927 -485.55135 0 159200 -485.55135 -485.55135 0.0073877246 -0.26969279 0.44934762 -0.15749166 -485.55135 0 159300 -485.55135 -485.55135 -0.00029490373 0.0011118983 0.00074846442 -0.0027450739 -485.55135 0 159400 -485.55135 -485.55135 -5.8770416e-05 -2.34505e-05 -9.9204783e-05 -5.3655966e-05 -485.55135 0 159500 -485.55135 -485.55135 -2.3492875e-05 -2.7903073e-05 -2.0778548e-05 -2.1797003e-05 -485.55135 0 159600 -485.55135 -485.55135 -6.3426494e-07 -2.8581105e-07 -1.2019077e-06 -4.1507602e-07 -485.55135 0 159692 -485.55135 -485.55135 -3.6610125e-08 -6.7272256e-08 -1.3812566e-08 -2.8745553e-08 -485.55135 0 Loop time of 16.8986 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.541500886 -485.551345974 -485.551345974 Force two-norm initial, final = 1.93325 6.84841e-11 Force max component initial, final = 1.77978 5.35165e-11 Final line search alpha, max atom move = 1 5.35165e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.663 | 14.663 | 14.663 | 0.0 | 86.77 Neigh | 0.61913 | 0.61913 | 0.61913 | 0.0 | 3.66 Comm | 0.53081 | 0.53081 | 0.53081 | 0.0 | 3.14 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.01 Other | | 1.084 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 159692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159692 -485.32301 -485.32301 491.99039 -580.76483 -288.56179 2345.2978 -485.32301 0 159700 -485.33093 -485.33093 -824.67087 -568.23645 -1547.6779 -358.09824 -485.33093 0 159800 -485.33353 -485.33353 5.6219402 7.0975507 3.9213002 5.8469698 -485.33353 0 159900 -485.33355 -485.33355 4.6135048 4.4896601 5.442782 3.9080723 -485.33355 0 160000 -485.33355 -485.33355 0.097502495 -1.9203054 0.66626702 1.5465459 -485.33355 0 160100 -485.33355 -485.33355 0.13519138 -1.3037684 1.0862385 0.62310406 -485.33355 0 160200 -485.33355 -485.33355 0.0071446076 -0.074625191 0.0032954926 0.092763521 -485.33355 0 160300 -485.33355 -485.33355 -5.5326814e-05 0.0027311065 0.0089355812 -0.011832668 -485.33355 0 160388 -485.33355 -485.33355 7.157835e-05 0.003216237 6.2860505e-05 -0.0030643625 -485.33355 0 Loop time of 14.0211 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 = -485.323005801 -485.333551764 -485.333551764 Force two-norm initial, final = 2.03154 3.60902e-06 Force max component initial, final = 1.86534 2.55946e-06 Final line search alpha, max atom move = 1 2.55946e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.981 | 11.981 | 11.981 | 0.0 | 85.45 Neigh | 0.75571 | 0.75571 | 0.75571 | 0.0 | 5.39 Comm | 0.42126 | 0.42126 | 0.42126 | 0.0 | 3.00 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.038257 | 0.038257 | 0.038257 | 0.0 | 0.27 Other | | 0.8245 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 160388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160388 -485.10997 -485.10997 474.19739 -683.10912 -230.82493 2336.5262 -485.10997 0 160400 -485.11814 -485.11814 144.28885 144.16825 738.65444 -449.95616 -485.11814 0 160500 -485.12008 -485.12008 -19.802962 -4.6734852 -3.187565 -51.547836 -485.12008 0 160600 -485.12009 -485.12009 4.372233 4.4080811 1.9688317 6.7397862 -485.12009 0 160700 -485.12009 -485.12009 -1.5689295 -0.50082842 -3.3085181 -0.89744187 -485.12009 0 160800 -485.1201 -485.1201 -0.013593372 -0.13633286 0.047781587 0.04777116 -485.1201 0 160900 -485.1201 -485.1201 -0.032253505 -0.12580069 -0.035645533 0.064685708 -485.1201 0 161000 -485.1201 -485.1201 -0.00096451254 0.0053030096 -0.0070614239 -0.0011351233 -485.1201 0 161100 -485.1201 -485.1201 -5.6003102e-05 -5.9432843e-05 -5.336782e-05 -5.5208643e-05 -485.1201 0 161200 -485.1201 -485.1201 -2.7357345e-07 -8.0460399e-08 -5.1605532e-07 -2.2420464e-07 -485.1201 0 161300 -485.1201 -485.1201 9.5515646e-09 2.7053318e-08 -1.3349921e-10 1.7348748e-09 -485.1201 0 161358 -485.1201 -485.1201 1.0625024e-08 1.5925937e-08 -1.0836612e-09 1.7032796e-08 -485.1201 0 Loop time of 19.4129 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.10996631 -485.120095757 -485.120095757 Force two-norm initial, final = 2.03832 1.8891e-11 Force max component initial, final = 1.85896 1.35488e-11 Final line search alpha, max atom move = 1 1.35488e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.205 | 17.205 | 17.205 | 0.0 | 88.63 Neigh | 0.66716 | 0.66716 | 0.66716 | 0.0 | 3.44 Comm | 0.39207 | 0.39207 | 0.39207 | 0.0 | 2.02 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.022608 | 0.022608 | 0.022608 | 0.0 | 0.12 Other | | 1.125 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 161358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161358 -484.91053 -484.91053 436.4952 -708.29019 -187.11347 2204.8893 -484.91053 0 161400 -484.91893 -484.91893 17.801579 13.963116 278.34503 -238.90341 -484.91893 0 161500 -484.91943 -484.91943 2.8696104 1.065487 8.750644 -1.2072997 -484.91943 0 161600 -484.91943 -484.91943 -1.9586319 -2.5904024 0.7613554 -4.0468487 -484.91943 0 161700 -484.91943 -484.91943 -0.37954636 -1.4559782 1.1383233 -0.82098417 -484.91943 0 161800 -484.91943 -484.91943 -0.14737647 -0.47029665 0.036902916 -0.0087356917 -484.91943 0 161900 -484.91943 -484.91943 -7.2066537e-05 -0.0047922151 0.00069234704 0.0038836685 -484.91943 0 162000 -484.91943 -484.91943 7.9744181e-05 7.3011716e-05 7.4146372e-05 9.2074456e-05 -484.91943 0 162010 -484.91943 -484.91943 -5.2035635e-06 -4.0052271e-06 -8.6887806e-06 -2.9166828e-06 -484.91943 0 Loop time of 13.3487 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.910531943 -484.919433789 -484.919433789 Force two-norm initial, final = 1.93582 2.1544e-08 Force max component initial, final = 1.7548 6.91678e-09 Final line search alpha, max atom move = 1 6.91678e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 85.02 Neigh | 0.75982 | 0.75982 | 0.75982 | 0.0 | 5.69 Comm | 0.37966 | 0.37966 | 0.37966 | 0.0 | 2.84 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.16 Other | | 0.8379 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 162010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162010 -484.73078 -484.73078 399.58466 -681.28511 -138.20567 2018.2448 -484.73078 0 162100 -484.73806 -484.73806 -25.028928 -38.175971 -38.126863 1.2160513 -484.73806 0 162200 -484.73808 -484.73808 -0.7417964 0.46804062 -1.4571858 -1.236244 -484.73808 0 162300 -484.73808 -484.73808 -1.6067732 0.14372502 -2.4499456 -2.5140989 -484.73808 0 162400 -484.73808 -484.73808 1.329791 0.72102176 3.0456567 0.22269442 -484.73808 0 162500 -484.73808 -484.73808 0.10352355 0.064154278 0.13658562 0.10983074 -484.73808 0 162600 -484.73808 -484.73808 0.000606492 -0.0018550527 -0.00096852322 0.0046430519 -484.73808 0 162700 -484.73808 -484.73808 -0.00011049098 -0.00015962456 -0.00012151455 -5.0333834e-05 -484.73808 0 162800 -484.73808 -484.73808 6.5719344e-07 6.1886772e-07 8.8996099e-07 4.6275162e-07 -484.73808 0 162900 -484.73808 -484.73808 -1.462561e-09 -3.3331169e-09 2.0752433e-08 -2.1806999e-08 -484.73808 0 162962 -484.73808 -484.73808 -1.0360046e-08 -6.0678802e-09 -1.8578195e-08 -6.4340631e-09 -484.73808 0 Loop time of 18.8179 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.730784144 -484.738078966 -484.738078966 Force two-norm initial, final = 1.77668 1.81408e-11 Force max component initial, final = 1.60674 1.47935e-11 Final line search alpha, max atom move = 1 1.47935e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.234 | 16.234 | 16.234 | 0.0 | 86.27 Neigh | 0.69524 | 0.69524 | 0.69524 | 0.0 | 3.69 Comm | 0.52993 | 0.52993 | 0.52993 | 0.0 | 2.82 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.01 Other | | 1.356 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 162962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162962 -484.57552 -484.57552 345.96136 -619.83113 -102.84902 1760.5642 -484.57552 0 163000 -484.5807 -484.5807 -167.75316 -148.96144 -273.58757 -80.710489 -484.5807 0 163100 -484.58099 -484.58099 -8.4727859 1.9254272 -16.588635 -10.755149 -484.58099 0 163200 -484.58099 -484.58099 4.6805463 7.6221319 5.9108678 0.5086391 -484.58099 0 163300 -484.58099 -484.58099 -0.86491636 -1.8166243 0.98373709 -1.7618618 -484.58099 0 163400 -484.58099 -484.58099 -0.33935085 -0.4311267 -0.33574923 -0.25117663 -484.58099 0 163500 -484.58099 -484.58099 -0.01137861 -0.015366923 -0.0067012104 -0.012067697 -484.58099 0 163600 -484.58099 -484.58099 -0.00050034152 0.00047671864 -0.001015493 -0.00096225024 -484.58099 0 163640 -484.58099 -484.58099 5.7032919e-05 -8.857235e-06 0.0002932151 -0.00011325911 -484.58099 0 Loop time of 13.54 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.575518381 -484.580988547 -484.580988547 Force two-norm initial, final = 1.55474 2.74853e-07 Force max component initial, final = 1.402 2.33541e-07 Final line search alpha, max atom move = 1 2.33541e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.903 | 11.903 | 11.903 | 0.0 | 87.91 Neigh | 0.5283 | 0.5283 | 0.5283 | 0.0 | 3.90 Comm | 0.35044 | 0.35044 | 0.35044 | 0.0 | 2.59 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 0.7563 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 163640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163640 -484.44782 -484.44782 283.90224 -519.58334 -77.230694 1448.5207 -484.44782 0 163700 -484.45144 -484.45144 9.5662821 8.4254291 15.930312 4.3431056 -484.45144 0 163800 -484.45152 -484.45152 -0.062179929 -3.6284118 3.2939948 0.14787714 -484.45152 0 163900 -484.45153 -484.45153 -0.65480681 -0.48805918 -2.2559473 0.77958602 -484.45153 0 164000 -484.45153 -484.45153 2.993177 2.8868477 2.9501671 3.1425162 -484.45153 0 164100 -484.45153 -484.45153 0.055608823 0.023001443 0.013650111 0.13017491 -484.45153 0 164200 -484.45153 -484.45153 0.062512597 0.029762607 0.14451645 0.013258732 -484.45153 0 164300 -484.45153 -484.45153 0.00052134482 0.0012853629 -0.0020044964 0.002283168 -484.45153 0 164400 -484.45153 -484.45153 -4.0193462e-06 -2.0851589e-05 5.5001675e-06 3.293383e-06 -484.45153 0 164500 -484.45153 -484.45153 3.6358945e-08 4.5084427e-08 4.288856e-08 2.110385e-08 -484.45153 0 164585 -484.45153 -484.45153 4.0637009e-08 3.2617131e-08 5.6915998e-08 3.2377899e-08 -484.45153 0 Loop time of 18.7378 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.447823871 -484.451527806 -484.451527806 Force two-norm initial, final = 1.28156 6.25076e-11 Force max component initial, final = 1.1538 4.53428e-11 Final line search alpha, max atom move = 1 4.53428e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.766 | 16.766 | 16.766 | 0.0 | 89.48 Neigh | 0.53445 | 0.53445 | 0.53445 | 0.0 | 2.85 Comm | 0.49837 | 0.49837 | 0.49837 | 0.0 | 2.66 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.022416 | 0.022416 | 0.022416 | 0.0 | 0.12 Other | | 0.9159 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 164585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164585 -484.35009 -484.35009 235.13185 -405.98959 -39.712665 1151.0978 -484.35009 0 164600 -484.35195 -484.35195 7.7637824 -45.764216 19.84938 49.206183 -484.35195 0 164700 -484.35231 -484.35231 3.2484509 27.326328 -21.327435 3.7464595 -484.35231 0 164800 -484.35232 -484.35232 -2.1706407 -1.2503816 -4.2968797 -0.96466092 -484.35232 0 164900 -484.35232 -484.35232 -0.94258731 0.41187461 -1.1690426 -2.070594 -484.35232 0 165000 -484.35232 -484.35232 0.046595438 0.10220404 0.022896485 0.014685784 -484.35232 0 165100 -484.35232 -484.35232 0.0061832478 0.0044833587 0.0065154348 0.0075509498 -484.35232 0 165175 -484.35232 -484.35232 -1.3605686e-05 3.0347003e-05 0.00028029467 -0.00035145873 -484.35232 0 Loop time of 11.9256 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.350088796 -484.352320446 -484.352320446 Force two-norm initial, final = 1.01341 4.76327e-07 Force max component initial, final = 0.917086 2.79993e-07 Final line search alpha, max atom move = 1 2.79993e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 85.54 Neigh | 0.76076 | 0.76076 | 0.76076 | 0.0 | 6.38 Comm | 0.27053 | 0.27053 | 0.27053 | 0.0 | 2.27 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.6914 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 165175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165175 -484.28392 -484.28392 161.74539 -263.44112 -27.237629 775.91493 -484.28392 0 165200 -484.28487 -484.28487 15.695243 87.107304 -84.293247 44.271672 -484.28487 0 165300 -484.28497 -484.28497 -3.7992576 -17.096357 -2.0049345 7.7035182 -484.28497 0 165400 -484.28497 -484.28497 -1.5305869 -3.2565307 -0.52200076 -0.81322911 -484.28497 0 165500 -484.28497 -484.28497 -0.027347831 -0.010888613 -0.059858495 -0.011296384 -484.28497 0 165600 -484.28497 -484.28497 -5.225237e-05 0.00039190016 0.00077542894 -0.0013240862 -484.28497 0 165700 -484.28497 -484.28497 -7.0616208e-07 2.0936417e-05 -2.1866539e-05 -1.1883641e-06 -484.28497 0 165800 -484.28497 -484.28497 3.5568018e-08 7.769284e-08 -1.1481111e-08 4.0492325e-08 -484.28497 0 165812 -484.28497 -484.28497 5.8027214e-08 -7.6001547e-09 1.1671336e-07 6.4968435e-08 -484.28497 0 Loop time of 12.696 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.283918701 -484.284967306 -484.284967306 Force two-norm initial, final = 0.681172 1.07706e-10 Force max component initial, final = 0.618285 9.30114e-11 Final line search alpha, max atom move = 1 9.30114e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 87.70 Neigh | 0.45947 | 0.45947 | 0.45947 | 0.0 | 3.62 Comm | 0.3298 | 0.3298 | 0.3298 | 0.0 | 2.60 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.01 Other | | 0.7711 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 165812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165812 -484.25002 -484.25002 62.231956 -144.48594 -33.834657 365.01647 -484.25002 0 165900 -484.2503 -484.2503 0.089853338 3.1087541 -0.13928431 -2.6999098 -484.2503 0 166000 -484.2503 -484.2503 -2.2096461 -2.4452875 -0.071101019 -4.1125499 -484.2503 0 166100 -484.2503 -484.2503 -0.10360756 -0.024558295 -0.082068415 -0.20419597 -484.2503 0 166200 -484.2503 -484.2503 0.0038905532 0.0027033633 -0.03459559 0.043563886 -484.2503 0 166300 -484.2503 -484.2503 0.00022987857 0.011280491 -0.00020426131 -0.010386594 -484.2503 0 166400 -484.2503 -484.2503 -0.00032963451 0.015934808 -0.0013094854 -0.015614226 -484.2503 0 166500 -484.2503 -484.2503 6.0613694e-08 -5.0790014e-06 8.6686667e-06 -3.4078242e-06 -484.2503 0 166600 -484.2503 -484.2503 3.5897861e-08 -3.1721779e-08 9.9378779e-08 4.0036584e-08 -484.2503 0 166641 -484.2503 -484.2503 -7.8869893e-09 -1.4505177e-08 1.6983248e-09 -1.0854116e-08 -484.2503 0 Loop time of 16.0136 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.250015878 -484.250296041 -484.250296041 Force two-norm initial, final = 0.329851 1.92095e-11 Force max component initial, final = 0.290899 1.15609e-11 Final line search alpha, max atom move = 1 1.15609e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 88.17 Neigh | 0.17433 | 0.17433 | 0.17433 | 0.0 | 1.09 Comm | 0.45987 | 0.45987 | 0.45987 | 0.0 | 2.87 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.01 Other | | 1.257 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 166641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166641 -484.24865 -484.24865 7.3082072 4.3873856 -9.0065205 26.543757 -484.24865 0 166700 -484.24867 -484.24867 1.133527 7.8804875 1.0140258 -5.4939323 -484.24867 0 166800 -484.24867 -484.24867 -0.45054496 -0.48801077 -0.49257912 -0.371045 -484.24867 0 166900 -484.24867 -484.24867 -0.013072978 -0.0091648475 -0.035239094 0.0051850092 -484.24867 0 167000 -484.24867 -484.24867 0.0020288083 0.0041113942 -0.0010754833 0.003050514 -484.24867 0 167100 -484.24867 -484.24867 8.3661932e-07 4.9325536e-05 -3.8702766e-05 -8.1129117e-06 -484.24867 0 167200 -484.24867 -484.24867 -2.0196864e-08 -3.5429056e-08 -1.2865617e-08 -1.2295918e-08 -484.24867 0 167285 -484.24867 -484.24867 1.3639097e-09 1.1006841e-09 -1.8075643e-09 4.7986093e-09 -484.24867 0 Loop time of 12.3382 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.248646513 -484.248669967 -484.248669967 Force two-norm initial, final = 0.0354892 6.16122e-12 Force max component initial, final = 0.0211552 3.82445e-12 Final line search alpha, max atom move = 1 3.82445e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 90.26 Neigh | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.89 Comm | 0.25159 | 0.25159 | 0.25159 | 0.0 | 2.04 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.01 Other | | 0.838 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 167285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167285 -484.27967 -484.27967 -82.438344 123.86483 2.0342073 -373.21407 -484.27967 0 167300 -484.27986 -484.27986 0.30212825 -52.126985 4.8304902 48.20288 -484.27986 0 167400 -484.27991 -484.27991 -3.0242967 5.6578847 -13.490576 -1.2401988 -484.27991 0 167500 -484.27991 -484.27991 1.9136077 1.2950059 -0.075948578 4.5217657 -484.27991 0 167600 -484.27991 -484.27991 0.02061848 -0.24894486 -1.1375029 1.4483032 -484.27991 0 167700 -484.27991 -484.27991 0.0090394306 0.038114099 -0.017051718 0.0060559116 -484.27991 0 167800 -484.27991 -484.27991 0.00053645184 0.000509031 0.00046527732 0.00063504719 -484.27991 0 167900 -484.27991 -484.27991 6.5354396e-06 1.7234802e-05 1.2835687e-05 -1.0464171e-05 -484.27991 0 168000 -484.27991 -484.27991 1.0608151e-06 1.0089729e-06 1.1434884e-06 1.029984e-06 -484.27991 0 168100 -484.27991 -484.27991 4.6825424e-08 9.1776011e-08 7.7245672e-08 -2.854541e-08 -484.27991 0 168200 -484.27991 -484.27991 -3.2073348e-09 -3.4338751e-09 -5.1987331e-09 -9.8939602e-10 -484.27991 0 168300 -484.27991 -484.27991 -5.1650322e-09 -1.2225123e-08 -1.2918662e-08 9.648689e-09 -484.27991 0 168311 -484.27991 -484.27991 4.0516151e-09 8.3862207e-09 3.1126162e-09 6.5600854e-10 -484.27991 0 Loop time of 19.848 on 1 procs for 1026 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.279667724 -484.279907424 -484.279907424 Force two-norm initial, final = 0.326199 7.82968e-12 Force max component initial, final = 0.29745 6.68316e-12 Final line search alpha, max atom move = 1 6.68316e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.146 | 18.146 | 18.146 | 0.0 | 91.42 Neigh | 0.38235 | 0.38235 | 0.38235 | 0.0 | 1.93 Comm | 0.38219 | 0.38219 | 0.38219 | 0.0 | 1.93 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0022135 | 0.0022135 | 0.0022135 | 0.0 | 0.01 Other | | 0.935 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 168311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168311 -484.3427 -484.3427 -141.59801 262.25166 22.072904 -709.11859 -484.3427 0 168400 -484.34359 -484.34359 2.9377688 -4.7765788 15.440034 -1.8501486 -484.34359 0 168500 -484.3436 -484.3436 -1.2956832 -2.7863379 -0.35070886 -0.75000293 -484.3436 0 168600 -484.3436 -484.3436 -0.020979054 -0.25828712 0.22523782 -0.029887861 -484.3436 0 168700 -484.3436 -484.3436 -0.037740795 -0.056777617 -0.018492676 -0.037952091 -484.3436 0 168800 -484.3436 -484.3436 -0.00016923051 -0.00021119693 0.0016254232 -0.0019219177 -484.3436 0 168900 -484.3436 -484.3436 3.1650262e-06 3.7236735e-06 3.4494623e-06 2.3219429e-06 -484.3436 0 169000 -484.3436 -484.3436 -2.5692526e-08 3.3307177e-08 1.0033451e-07 -2.1071927e-07 -484.3436 0 169100 -484.3436 -484.3436 -1.2687002e-08 2.5875227e-09 -2.3692738e-08 -1.6955791e-08 -484.3436 0 169198 -484.3436 -484.3436 9.9407311e-10 1.1340289e-09 7.1732386e-10 1.1308666e-09 -484.3436 0 Loop time of 17.198 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.342701338 -484.34360461 -484.34360461 Force two-norm initial, final = 0.628256 3.60378e-12 Force max component initial, final = 0.56513 9.036e-13 Final line search alpha, max atom move = 1 9.036e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 88.39 Neigh | 0.35522 | 0.35522 | 0.35522 | 0.0 | 2.07 Comm | 0.44476 | 0.44476 | 0.44476 | 0.0 | 2.59 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.13 Other | | 1.174 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 169198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169198 -484.43702 -484.43702 -209.97513 380.78016 43.286654 -1053.9922 -484.43702 0 169200 -484.43722 -484.43722 -257.0875 -394.36312 -295.79292 -81.106454 -484.43722 0 169300 -484.43901 -484.43901 -82.301458 -43.650995 -118.2982 -84.955183 -484.43901 0 169400 -484.43902 -484.43902 -0.2748568 -0.42933813 -0.39562238 0.00039010042 -484.43902 0 169500 -484.43902 -484.43902 0.093951739 -0.19820626 -0.30376264 0.78382412 -484.43902 0 169600 -484.43902 -484.43902 -0.00085745338 -0.0049396258 -0.0076624712 0.010029737 -484.43902 0 169700 -484.43902 -484.43902 -0.0007449938 -0.00069807476 -0.00060531541 -0.00093159124 -484.43902 0 169751 -484.43902 -484.43902 1.8367043e-05 3.2001449e-05 5.259617e-06 1.7840063e-05 -484.43902 0 Loop time of 11.0149 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.437019613 -484.439017122 -484.439017122 Force two-norm initial, final = 0.931166 3.28532e-08 Force max component initial, final = 0.839883 2.54939e-08 Final line search alpha, max atom move = 1 2.54939e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.68 | 9.68 | 9.68 | 0.0 | 87.88 Neigh | 0.45697 | 0.45697 | 0.45697 | 0.0 | 4.15 Comm | 0.27777 | 0.27777 | 0.27777 | 0.0 | 2.52 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.5988 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 169751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169751 -484.56149 -484.56149 -294.75706 461.07829 47.914774 -1393.2642 -484.56149 0 169800 -484.56473 -484.56473 -70.104887 -137.86664 -52.176067 -20.271952 -484.56473 0 169900 -484.56496 -484.56496 -13.632114 -10.985284 -27.156954 -2.7541057 -484.56496 0 170000 -484.56496 -484.56496 -0.8736854 0.22101002 -0.39870803 -2.4433582 -484.56496 0 170100 -484.56496 -484.56496 -0.004723917 -0.038930662 0.010488876 0.014270034 -484.56496 0 170200 -484.56496 -484.56496 5.30862e-05 0.0012598786 0.0020402841 -0.0031409041 -484.56496 0 170300 -484.56496 -484.56496 2.1021152e-05 3.6584607e-05 9.9838485e-06 1.6495001e-05 -484.56496 0 170400 -484.56496 -484.56496 -5.2792098e-09 -7.3199131e-09 -6.4200351e-09 -2.0976812e-09 -484.56496 0 170488 -484.56496 -484.56496 1.1337382e-09 4.1560433e-09 1.2577226e-09 -2.0125514e-09 -484.56496 0 Loop time of 14.615 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.561485349 -484.564961944 -484.564961944 Force two-norm initial, final = 1.21886 4.86275e-12 Force max component initial, final = 1.11005 3.31007e-12 Final line search alpha, max atom move = 1 3.31007e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 86.97 Neigh | 0.44727 | 0.44727 | 0.44727 | 0.0 | 3.06 Comm | 0.52169 | 0.52169 | 0.52169 | 0.0 | 3.57 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.01 Other | | 0.9328 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 170488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170488 -484.71393 -484.71393 -335.86733 572.37535 77.857925 -1657.8353 -484.71393 0 170500 -484.71783 -484.71783 -159.3835 -247.18589 -28.968177 -201.99644 -484.71783 0 170600 -484.71899 -484.71899 4.8981281 4.5153268 9.3023047 0.87675275 -484.71899 0 170700 -484.71903 -484.71903 2.5691604 -0.67005008 2.0754522 6.3020791 -484.71903 0 170800 -484.71903 -484.71903 -0.08667279 -1.9297391 1.3414094 0.32831132 -484.71903 0 170900 -484.71903 -484.71903 0.51566982 0.54022875 0.16800718 0.83877353 -484.71903 0 171000 -484.71903 -484.71903 0.042079509 0.024477801 0.049244455 0.052516272 -484.71903 0 171100 -484.71903 -484.71903 0.016408892 0.043114738 0.0061711298 -5.919281e-05 -484.71903 0 171112 -484.71903 -484.71903 0.01961792 0.029449053 0.019007342 0.010397366 -484.71903 0 Loop time of 12.4467 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.713931685 -484.719034019 -484.719034019 Force two-norm initial, final = 1.45826 3.47242e-05 Force max component initial, final = 1.32055 2.34476e-05 Final line search alpha, max atom move = 1 2.34476e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 86.50 Neigh | 0.48722 | 0.48722 | 0.48722 | 0.0 | 3.91 Comm | 0.45475 | 0.45475 | 0.45475 | 0.0 | 3.65 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.01 Other | | 0.7365 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 171112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171112 -484.89119 -484.89119 -376.71251 637.11995 117.52727 -1884.7848 -484.89119 0 171200 -484.89787 -484.89787 16.351461 26.255966 17.676363 5.1220526 -484.89787 0 171300 -484.89799 -484.89799 -3.684706 -5.453416 8.8038418 -14.404544 -484.89799 0 171400 -484.89799 -484.89799 0.30558074 0.21174012 0.32860282 0.3763993 -484.89799 0 171500 -484.89799 -484.89799 -0.057481237 -0.11930137 0.0046556432 -0.057797981 -484.89799 0 171600 -484.89799 -484.89799 -3.5917995e-06 3.5441783e-06 -9.473733e-07 -1.3372203e-05 -484.89799 0 171700 -484.89799 -484.89799 -1.0207459e-05 -4.3443765e-06 -8.2962529e-06 -1.7981748e-05 -484.89799 0 171800 -484.89799 -484.89799 -1.079758e-07 4.1001131e-07 -5.4358057e-07 -1.9035815e-07 -484.89799 0 171831 -484.89799 -484.89799 -1.3001276e-07 -1.0724818e-07 -1.631884e-07 -1.1960169e-07 -484.89799 0 Loop time of 14.0569 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.891191573 -484.897989462 -484.897989462 Force two-norm initial, final = 1.65673 1.82926e-10 Force max component initial, final = 1.50094 1.29926e-10 Final line search alpha, max atom move = 1 1.29926e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.044 | 12.044 | 12.044 | 0.0 | 85.68 Neigh | 0.42735 | 0.42735 | 0.42735 | 0.0 | 3.04 Comm | 0.3879 | 0.3879 | 0.3879 | 0.0 | 2.76 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.01 Other | | 1.196 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 171831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171831 -485.08901 -485.08901 -419.58161 642.27088 153.70848 -2054.7242 -485.08901 0 171900 -485.09702 -485.09702 131.96953 118.45442 23.344529 254.10963 -485.09702 0 172000 -485.09731 -485.09731 0.9850115 0.054460997 -0.43688814 3.3374616 -485.09731 0 172100 -485.09731 -485.09731 -3.3493457 -6.7164772 -5.346202 2.014642 -485.09731 0 172200 -485.09731 -485.09731 -0.63960763 -1.6560609 -0.016985942 -0.24577603 -485.09731 0 172300 -485.09731 -485.09731 -0.011695061 -0.02164647 -0.0094458614 -0.0039928514 -485.09731 0 172400 -485.09731 -485.09731 -0.00046152235 -0.0016666762 0.0011583633 -0.00087625415 -485.09731 0 172420 -485.09731 -485.09731 -0.00041881803 -0.0020238551 0.0017047836 -0.00093738253 -485.09731 0 Loop time of 12.2374 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 = -485.089008423 -485.097313303 -485.097313303 Force two-norm initial, final = 1.79632 2.27831e-06 Force max component initial, final = 1.6358 1.61036e-06 Final line search alpha, max atom move = 1 1.61036e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.216 | 10.216 | 10.216 | 0.0 | 83.48 Neigh | 1.039 | 1.039 | 1.039 | 0.0 | 8.49 Comm | 0.2139 | 0.2139 | 0.2139 | 0.0 | 1.75 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.01 Other | | 0.7666 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172420 -485.30106 -485.30106 -456.10916 607.10707 204.65608 -2180.0906 -485.30106 0 172500 -485.31045 -485.31045 -116.99117 -125.73931 -171.31745 -53.916758 -485.31045 0 172600 -485.31058 -485.31058 6.2893231 -4.7420729 -4.3192236 27.929266 -485.31058 0 172700 -485.31058 -485.31058 -0.48148972 3.9624813 1.4526525 -6.859603 -485.31058 0 172800 -485.31058 -485.31058 0.18494144 0.23803126 0.21647176 0.10032129 -485.31058 0 172900 -485.31058 -485.31058 0.031810536 0.0096973524 0.13951206 -0.053777808 -485.31058 0 173000 -485.31058 -485.31058 0.0021845808 0.003554437 -0.0010014692 0.0040007748 -485.31058 0 173100 -485.31058 -485.31058 8.1162118e-05 5.467041e-05 7.5757233e-05 0.00011305871 -485.31058 0 173200 -485.31058 -485.31058 5.6360537e-08 1.3653259e-07 1.0254541e-07 -6.9996391e-08 -485.31058 0 173300 -485.31058 -485.31058 -2.9714418e-08 -4.3653916e-08 -5.8950863e-08 1.3461525e-08 -485.31058 0 173349 -485.31058 -485.31058 1.9904313e-10 -2.5659429e-09 -3.095334e-10 3.4726057e-09 -485.31058 0 Loop time of 18.4103 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.301062772 -485.310581572 -485.310581572 Force two-norm initial, final = 1.89198 4.53651e-12 Force max component initial, final = 1.73507 2.76427e-12 Final line search alpha, max atom move = 1 2.76427e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.39 | 16.39 | 16.39 | 0.0 | 89.03 Neigh | 0.74317 | 0.74317 | 0.74317 | 0.0 | 4.04 Comm | 0.26144 | 0.26144 | 0.26144 | 0.0 | 1.42 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.03885 | 0.03885 | 0.03885 | 0.0 | 0.21 Other | | 0.976 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 173349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173349 -485.51954 -485.51954 -451.54045 547.27059 268.53133 -2170.4233 -485.51954 0 173400 -485.52904 -485.52904 -14.197065 -81.632761 -1.5341468 40.575713 -485.52904 0 173500 -485.52944 -485.52944 5.2132783 -4.4787442 -0.43778159 20.556361 -485.52944 0 173600 -485.52945 -485.52945 2.4503617 1.882037 3.7265785 1.7424695 -485.52945 0 173700 -485.52945 -485.52945 1.173818 4.460918 0.060340771 -0.9998048 -485.52945 0 173800 -485.52945 -485.52945 -0.011415598 0.14697326 -0.3208507 0.13963065 -485.52945 0 173900 -485.52945 -485.52945 0.11036674 0.18003373 -0.051178797 0.20224529 -485.52945 0 174000 -485.52945 -485.52945 -0.28980329 -0.46380019 -0.2877388 -0.11787087 -485.52945 0 174100 -485.52945 -485.52945 -0.00091722046 0.0037750974 -0.0032600059 -0.0032667528 -485.52945 0 174200 -485.52945 -485.52945 -8.3688232e-06 -1.055879e-05 -1.2848051e-05 -1.699628e-06 -485.52945 0 174203 -485.52945 -485.52945 -5.5121141e-06 -4.6351822e-06 -3.550449e-06 -8.3507111e-06 -485.52945 0 Loop time of 17.029 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.519535733 -485.529454177 -485.529454177 Force two-norm initial, final = 1.88065 8.46476e-09 Force max component initial, final = 1.72681 6.64532e-09 Final line search alpha, max atom move = 1 6.64532e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.937 | 14.937 | 14.937 | 0.0 | 87.71 Neigh | 0.70754 | 0.70754 | 0.70754 | 0.0 | 4.15 Comm | 0.43184 | 0.43184 | 0.43184 | 0.0 | 2.54 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.01 Other | | 0.9506 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 174203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174203 -485.73402 -485.73402 -438.28853 450.69518 333.52785 -2099.0886 -485.73402 0 174300 -485.74332 -485.74332 7.0169604 4.8253493 0.90991162 15.31562 -485.74332 0 174400 -485.74344 -485.74344 0.040660574 9.5469402 -9.2212182 -0.20374032 -485.74344 0 174500 -485.74344 -485.74344 0.10862271 0.29946704 -0.068228879 0.094629964 -485.74344 0 174600 -485.74344 -485.74344 0.00048096255 0.0012377852 0.00070961254 -0.00050451014 -485.74344 0 174700 -485.74344 -485.74344 -2.2439951e-06 7.3803792e-06 -1.044657e-05 -3.6657943e-06 -485.74344 0 174800 -485.74344 -485.74344 9.7610306e-09 2.8586658e-08 -6.7567228e-10 1.3721065e-09 -485.74344 0 174900 -485.74344 -485.74344 1.0837144e-08 3.9763899e-09 1.2923365e-08 1.5611676e-08 -485.74344 0 174951 -485.74344 -485.74344 -5.1588312e-10 -9.7698469e-11 4.0662164e-10 -1.8565725e-09 -485.74344 0 Loop time of 14.9243 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.734018735 -485.743441017 -485.743441017 Force two-norm initial, final = 1.81342 2.99613e-12 Force max component initial, final = 1.66952 1.47698e-12 Final line search alpha, max atom move = 1 1.47698e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.473 | 12.473 | 12.473 | 0.0 | 83.57 Neigh | 0.61188 | 0.61188 | 0.61188 | 0.0 | 4.10 Comm | 0.54052 | 0.54052 | 0.54052 | 0.0 | 3.62 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.01 Other | | 1.297 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174951 -485.9324 -485.9324 -413.33136 255.73102 424.65399 -1920.3791 -485.9324 0 175000 -485.93994 -485.93994 -15.600074 11.455881 -214.81731 156.56121 -485.93994 0 175100 -485.94041 -485.94041 -7.0940734 -11.768665 -21.314658 11.801102 -485.94041 0 175200 -485.94042 -485.94042 -6.027012 1.4867102 -12.45128 -7.116466 -485.94042 0 175300 -485.94042 -485.94042 0.5133524 1.0514161 0.72981242 -0.24117127 -485.94042 0 175400 -485.94042 -485.94042 -0.070548843 -0.18398595 -0.43852213 0.41086155 -485.94042 0 175500 -485.94042 -485.94042 -0.0012599545 0.0018528581 0.0051513354 -0.010784057 -485.94042 0 175600 -485.94042 -485.94042 -0.00024819253 -0.0007779861 -0.0014997485 0.001533157 -485.94042 0 175700 -485.94042 -485.94042 4.7030424e-07 6.4965015e-07 4.5495434e-07 3.0630822e-07 -485.94042 0 175792 -485.94042 -485.94042 -7.3745209e-08 -2.8047921e-08 -1.2050621e-07 -7.26815e-08 -485.94042 0 Loop time of 17.0316 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 = -485.932402418 -485.940418408 -485.940418408 Force two-norm initial, final = 1.65598 1.1534e-10 Force max component initial, final = 1.52693 9.57846e-11 Final line search alpha, max atom move = 1 9.57846e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.602 | 14.602 | 14.602 | 0.0 | 85.74 Neigh | 1.0305 | 1.0305 | 1.0305 | 0.0 | 6.05 Comm | 0.50744 | 0.50744 | 0.50744 | 0.0 | 2.98 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.12 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.01 Other | | 0.869 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175792 -486.10226 -486.10226 -352.59566 46.533129 517.86711 -1622.1872 -486.10226 0 175800 -486.10614 -486.10614 -85.271232 421.11187 -297.61883 -379.30674 -486.10614 0 175900 -486.1081 -486.1081 -6.158383 -5.2381385 -10.822905 -2.4141051 -486.1081 0 176000 -486.10812 -486.10812 -0.32104932 -1.1481444 -0.30343879 0.48843524 -486.10812 0 176100 -486.10812 -486.10812 -0.043010716 0.030111022 -0.085594073 -0.073549099 -486.10812 0 176200 -486.10812 -486.10812 0.067001444 0.12430302 0.032341749 0.044359559 -486.10812 0 176300 -486.10812 -486.10812 -0.0078426979 -0.0072592157 -0.019539262 0.0032703837 -486.10812 0 176400 -486.10812 -486.10812 0.00011369807 0.00015340096 0.00028894943 -0.0001012562 -486.10812 0 176408 -486.10812 -486.10812 -4.8858211e-05 7.3248793e-05 -0.00046304094 0.00024321752 -486.10812 0 Loop time of 12.2628 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.102255797 -486.108123531 -486.108123531 Force two-norm initial, final = 1.42109 4.25684e-07 Force max component initial, final = 1.2895 3.67943e-07 Final line search alpha, max atom move = 1 3.67943e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 85.49 Neigh | 0.6542 | 0.6542 | 0.6542 | 0.0 | 5.33 Comm | 0.41823 | 0.41823 | 0.41823 | 0.0 | 3.41 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.017665 | 0.017665 | 0.017665 | 0.0 | 0.14 Other | | 0.6895 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 176408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176408 -486.233 -486.233 -269.4892 -194.29184 610.86901 -1225.0448 -486.233 0 176500 -486.23645 -486.23645 10.472208 13.566279 7.5241083 10.326237 -486.23645 0 176600 -486.23647 -486.23647 -3.6561161 -8.6380209 -3.359376 1.0290486 -486.23647 0 176700 -486.23647 -486.23647 1.4360699 2.1033373 1.4016995 0.80317295 -486.23647 0 176800 -486.23647 -486.23647 0.12315801 -0.023672086 0.36167028 0.031475852 -486.23647 0 176827 -486.23647 -486.23647 -0.024170863 0.010998018 0.093822991 -0.1773336 -486.23647 0 Loop time of 8.48873 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.23299897 -486.23647342 -486.23647342 Force two-norm initial, final = 1.14757 0.000160172 Force max component initial, final = 0.973588 0.000140958 Final line search alpha, max atom move = 1 0.000140958 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2414 | 7.2414 | 7.2414 | 0.0 | 85.31 Neigh | 0.37945 | 0.37945 | 0.37945 | 0.0 | 4.47 Comm | 0.37806 | 0.37806 | 0.37806 | 0.0 | 4.45 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.4888 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 176827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176827 -486.3172 -486.3172 -168.65264 -405.96933 690.76726 -790.75586 -486.3172 0 176900 -486.31871 -486.31871 6.3126777 19.844885 -6.5327341 5.6258819 -486.31871 0 177000 -486.31874 -486.31874 1.0044855 2.2806953 0.30809377 0.42466739 -486.31874 0 177100 -486.31874 -486.31874 -0.032840303 0.23425977 -0.10070764 -0.23207304 -486.31874 0 177200 -486.31874 -486.31874 -0.035346039 -0.013564616 0.11252887 -0.20500237 -486.31874 0 177300 -486.31874 -486.31874 -0.00012897188 0.00065632838 0.0013698517 -0.0024130957 -486.31874 0 177400 -486.31874 -486.31874 -2.8563202e-07 -1.2812493e-06 9.2532888e-07 -5.0097561e-07 -486.31874 0 177430 -486.31874 -486.31874 -9.3058953e-10 -1.8033842e-09 -8.6453104e-10 -1.2385332e-10 -486.31874 0 Loop time of 11.9628 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.317201696 -486.3187377 -486.3187377 Force two-norm initial, final = 0.91983 6.08865e-11 Force max component initial, final = 0.628343 1.31505e-11 Final line search alpha, max atom move = 1 1.31505e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 86.03 Neigh | 0.55428 | 0.55428 | 0.55428 | 0.0 | 4.63 Comm | 0.26937 | 0.26937 | 0.26937 | 0.0 | 2.25 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.01 Other | | 0.8462 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 177430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177430 -486.35349 -486.35349 -65.622825 -610.296 735.05092 -321.6234 -486.35349 0 177500 -486.35391 -486.35391 1.725405 30.867088 -5.2431819 -20.447691 -486.35391 0 177600 -486.35391 -486.35391 -1.6183504 -3.5093524 -0.98538366 -0.36031522 -486.35391 0 177700 -486.35391 -486.35391 -0.19658811 0.18152038 -1.6835326 0.91224792 -486.35391 0 177800 -486.35391 -486.35391 0.020735329 -1.7352925 2.3455602 -0.54806179 -486.35391 0 177900 -486.35391 -486.35391 -0.0019850248 -0.029934214 0.017568317 0.0064108227 -486.35391 0 178000 -486.35391 -486.35391 -3.1221519e-05 -0.00018355101 -4.1335864e-05 0.00013122232 -486.35391 0 178100 -486.35391 -486.35391 -7.578623e-07 -1.3096362e-05 1.1002888e-05 -1.8011281e-07 -486.35391 0 178200 -486.35391 -486.35391 -3.6581435e-08 2.1589334e-07 -3.6401389e-07 3.8376242e-08 -486.35391 0 178242 -486.35391 -486.35391 9.0148275e-09 4.5307612e-09 1.2935707e-08 9.5780139e-09 -486.35391 0 Loop time of 15.6882 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.353493496 -486.353913406 -486.353913406 Force two-norm initial, final = 0.806563 1.41871e-11 Force max component initial, final = 0.584022 1.02744e-11 Final line search alpha, max atom move = 1 1.02744e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.93 | 13.93 | 13.93 | 0.0 | 88.79 Neigh | 0.30133 | 0.30133 | 0.30133 | 0.0 | 1.92 Comm | 0.51957 | 0.51957 | 0.51957 | 0.0 | 3.31 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.14 Other | | 0.9145 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 178242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178242 -486.34579 -486.34579 -1.0614247 -834.66655 756.80777 74.674506 -486.34579 0 178300 -486.34603 -486.34603 -1.5380655 0.095599979 -5.0404314 0.33063505 -486.34603 0 178400 -486.34603 -486.34603 -0.53381288 -0.10789479 -2.5071543 1.0136105 -486.34603 0 178500 -486.34603 -486.34603 -0.14211889 -0.016921396 0.080775509 -0.49021078 -486.34603 0 178600 -486.34603 -486.34603 -0.36471084 -0.82997611 -0.30844619 0.04428979 -486.34603 0 178700 -486.34603 -486.34603 -0.008558633 -0.0054248907 -0.0068887477 -0.013362261 -486.34603 0 178800 -486.34603 -486.34603 -0.00011627752 0.00015452473 0.00047143723 -0.00097479451 -486.34603 0 178900 -486.34603 -486.34603 -7.2114812e-06 1.0487995e-05 -5.226842e-06 -2.6895597e-05 -486.34603 0 179000 -486.34603 -486.34603 -6.0973087e-08 -4.7599449e-08 -7.6637951e-08 -5.8681863e-08 -486.34603 0 179100 -486.34603 -486.34603 9.1989004e-09 1.016864e-08 1.4709005e-09 1.595716e-08 -486.34603 0 179125 -486.34603 -486.34603 -9.7649158e-09 -1.6138178e-08 1.3588839e-08 -2.6745408e-08 -486.34603 0 Loop time of 16.864 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.345786402 -486.346032817 -486.346032817 Force two-norm initial, final = 0.897858 3.2307e-11 Force max component initial, final = 0.663146 2.12488e-11 Final line search alpha, max atom move = 1 2.12488e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 91.34 Neigh | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.67 Comm | 0.40863 | 0.40863 | 0.40863 | 0.0 | 2.42 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.042754 | 0.042754 | 0.042754 | 0.0 | 0.25 Other | | 0.8963 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 179125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179125 -486.29066 -486.29066 111.62999 -12.532174 -173.45023 520.87238 -486.29066 0 179200 -486.29128 -486.29128 -6.7483062 -1.4440743 -9.6571269 -9.1437175 -486.29128 0 179300 -486.29129 -486.29129 1.177576 0.6776732 1.1643556 1.6906993 -486.29129 0 179400 -486.29129 -486.29129 -0.053001734 -0.15506158 -0.0067727691 0.0028291455 -486.29129 0 179500 -486.29129 -486.29129 3.4129785e-05 0.00034854254 0.00017484028 -0.00042099346 -486.29129 0 179600 -486.29129 -486.29129 -5.2664966e-08 1.8792571e-07 2.3734351e-10 -3.4615795e-07 -486.29129 0 179700 -486.29129 -486.29129 3.4429632e-09 4.3145815e-09 -8.8552534e-09 1.4869561e-08 -486.29129 0 179724 -486.29129 -486.29129 1.3814642e-08 1.8452815e-08 3.2441862e-09 1.9746926e-08 -486.29129 0 Loop time of 11.6741 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.290661448 -486.291287056 -486.291287056 Force two-norm initial, final = 0.459457 2.173e-11 Force max component initial, final = 0.413835 1.56878e-11 Final line search alpha, max atom move = 1 1.56878e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.229 | 10.229 | 10.229 | 0.0 | 87.62 Neigh | 0.23468 | 0.23468 | 0.23468 | 0.0 | 2.01 Comm | 0.36873 | 0.36873 | 0.36873 | 0.0 | 3.16 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.01 Other | | 0.8405 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 179724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179724 -486.23751 -486.23751 118.37328 -903.95402 737.00712 522.06673 -486.23751 0 179800 -486.23835 -486.23835 -3.36998 -10.263614 2.6911426 -2.5374686 -486.23835 0 179900 -486.23835 -486.23835 0.17714073 1.0394927 0.51892347 -1.026994 -486.23835 0 180000 -486.23835 -486.23835 -0.047134594 -0.069739378 -0.070830777 -0.00083362708 -486.23835 0 180100 -486.23835 -486.23835 2.4201216e-05 0.0044754194 -0.0044688859 6.6070054e-05 -486.23835 0 180200 -486.23835 -486.23835 -2.6097718e-10 -1.6171666e-08 4.7551719e-10 1.4913218e-08 -486.23835 0 180300 -486.23835 -486.23835 4.5293295e-08 5.3114828e-08 8.53913e-08 -2.6262429e-09 -486.23835 0 180322 -486.23835 -486.23835 2.8845595e-09 -4.4932116e-09 -1.0377988e-08 2.3524878e-08 -486.23835 0 Loop time of 12.1184 on 1 procs for 598 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 = -486.237514781 -486.23835238 -486.23835238 Force two-norm initial, final = 1.0255 2.18719e-11 Force max component initial, final = 0.718239 1.86904e-11 Final line search alpha, max atom move = 1 1.86904e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 87.66 Neigh | 0.25706 | 0.25706 | 0.25706 | 0.0 | 2.12 Comm | 0.2844 | 0.2844 | 0.2844 | 0.0 | 2.35 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 0.9519 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 180322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180322 -486.1629 -486.1629 172.96944 -923.10417 691.34544 750.66705 -486.1629 0 180400 -486.16429 -486.16429 -16.643277 -9.1188741 -31.926147 -8.8848088 -486.16429 0 180500 -486.16429 -486.16429 -3.4810261 -3.4089798 -3.6660962 -3.3680023 -486.16429 0 180600 -486.1643 -486.1643 0.052107279 0.071681692 0.075896617 0.0087435273 -486.1643 0 180700 -486.1643 -486.1643 6.8783861e-08 -2.0320454e-05 6.3487129e-05 -4.2960323e-05 -486.1643 0 180714 -486.1643 -486.1643 0.00031868509 -0.00076184071 0.0013673127 0.00035058329 -486.1643 0 Loop time of 8.33437 on 1 procs for 392 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 = -486.162897003 -486.164295118 -486.164295118 Force two-norm initial, final = 1.11152 1.56326e-06 Force max component initial, final = 0.733502 1.08629e-06 Final line search alpha, max atom move = 1 1.08629e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2879 | 7.2879 | 7.2879 | 0.0 | 87.44 Neigh | 0.34704 | 0.34704 | 0.34704 | 0.0 | 4.16 Comm | 0.25729 | 0.25729 | 0.25729 | 0.0 | 3.09 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.4411 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 180714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180714 -486.07914 -486.07914 178.44886 -904.28772 615.55775 824.07656 -486.07914 0 180800 -486.08076 -486.08076 0.38323047 0.13407221 -0.6213359 1.6369551 -486.08076 0 180900 -486.08078 -486.08078 0.6722345 0.97379058 1.2368648 -0.1939519 -486.08078 0 181000 -486.08078 -486.08078 0.33202203 -0.35819419 0.31268053 1.0415798 -486.08078 0 181100 -486.08078 -486.08078 0.44046757 1.7213111 0.21134708 -0.61125546 -486.08078 0 181200 -486.08078 -486.08078 0.02998929 0.020727334 0.03421825 0.035022287 -486.08078 0 181300 -486.08078 -486.08078 0.009907952 0.012301201 0.0042797668 0.013142889 -486.08078 0 181400 -486.08078 -486.08078 0.0001419905 5.5182198e-05 8.1551197e-05 0.00028923809 -486.08078 0 181426 -486.08078 -486.08078 3.5555883e-05 3.5937514e-05 3.4770966e-05 3.5959168e-05 -486.08078 0 Loop time of 15.0158 on 1 procs for 712 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 = -486.079143397 -486.080776782 -486.080776782 Force two-norm initial, final = 1.11109 6.4069e-08 Force max component initial, final = 0.71862 2.8573e-08 Final line search alpha, max atom move = 1 2.8573e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.961 | 12.961 | 12.961 | 0.0 | 86.32 Neigh | 0.34672 | 0.34672 | 0.34672 | 0.0 | 2.31 Comm | 0.6609 | 0.6609 | 0.6609 | 0.0 | 4.40 Output | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.11 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 1.029 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 181426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181426 -485.99659 -485.99659 190.36704 -799.09868 532.07022 838.12958 -485.99659 0 181500 -485.99815 -485.99815 12.039668 4.672127 19.658721 11.788157 -485.99815 0 181600 -485.99816 -485.99816 1.3683225 2.0306572 -0.21163284 2.2859432 -485.99816 0 181700 -485.99816 -485.99816 0.77106982 0.57120216 0.49655333 1.245454 -485.99816 0 181800 -485.99816 -485.99816 -0.012904188 -0.017818818 -0.0075391285 -0.013354618 -485.99816 0 181900 -485.99816 -485.99816 2.3059929e-05 1.9107018e-05 3.098953e-05 1.9083239e-05 -485.99816 0 182000 -485.99816 -485.99816 6.3537829e-08 3.159561e-08 9.6031508e-08 6.2986368e-08 -485.99816 0 182021 -485.99816 -485.99816 -2.7222198e-08 -2.5509405e-08 -3.3935282e-08 -2.2221907e-08 -485.99816 0 Loop time of 11.9341 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 = -485.996593826 -485.998163396 -485.998163396 Force two-norm initial, final = 1.03673 5.04597e-11 Force max component initial, final = 0.666113 2.69683e-11 Final line search alpha, max atom move = 1 2.69683e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 87.59 Neigh | 0.50724 | 0.50724 | 0.50724 | 0.0 | 4.25 Comm | 0.22523 | 0.22523 | 0.22523 | 0.0 | 1.89 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 Other | | 0.7475 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 182021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182021 -485.92381 -485.92381 171.0927 -659.26733 427.45794 745.08749 -485.92381 0 182100 -485.92501 -485.92501 2.8096672 -1.2209692 0.4976017 9.1523692 -485.92501 0 182200 -485.92501 -485.92501 -2.0296242 -2.3252197 -2.3936082 -1.3700447 -485.92501 0 182300 -485.92501 -485.92501 -0.088772484 0.34127166 -0.88666279 0.27907368 -485.92501 0 182400 -485.92501 -485.92501 -0.010498933 -0.020760048 -0.012960666 0.0022239145 -485.92501 0 182500 -485.92501 -485.92501 4.5616845e-05 -7.8816089e-05 0.00046639727 -0.00025073064 -485.92501 0 182600 -485.92501 -485.92501 3.5753135e-06 4.1237414e-05 5.3218965e-05 -8.3730438e-05 -485.92501 0 182700 -485.92501 -485.92501 2.2662839e-07 3.8600821e-07 2.6444782e-07 2.9429126e-08 -485.92501 0 182800 -485.92501 -485.92501 -1.688513e-08 9.7639866e-10 -3.9710907e-08 -1.1920881e-08 -485.92501 0 182873 -485.92501 -485.92501 -5.9691883e-09 -1.0935772e-08 1.4062762e-08 -2.1034555e-08 -485.92501 0 Loop time of 16.6622 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 = -485.923809087 -485.925013319 -485.925013319 Force two-norm initial, final = 0.882567 2.35898e-11 Force max component initial, final = 0.592232 1.67179e-11 Final line search alpha, max atom move = 1 1.67179e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.676 | 14.676 | 14.676 | 0.0 | 88.08 Neigh | 0.3513 | 0.3513 | 0.3513 | 0.0 | 2.11 Comm | 0.6309 | 0.6309 | 0.6309 | 0.0 | 3.79 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.042723 | 0.042723 | 0.042723 | 0.0 | 0.26 Other | | 0.9613 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 182873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182873 -485.86701 -485.86701 129.45176 -494.13788 315.71423 566.77894 -485.86701 0 182900 -485.86768 -485.86768 54.615891 -0.4606822 105.0019 59.306454 -485.86768 0 183000 -485.86774 -485.86774 -3.4006758 -6.6530318 -2.109973 -1.4390227 -485.86774 0 183100 -485.86774 -485.86774 -1.2716592 -1.6193098 -1.7628156 -0.43285235 -485.86774 0 183200 -485.86774 -485.86774 -0.68497271 -0.38709717 -0.92134007 -0.74648089 -485.86774 0 183300 -485.86774 -485.86774 -0.49240263 -0.96728086 -0.33241259 -0.17751445 -485.86774 0 183400 -485.86774 -485.86774 -0.027863374 -0.27661301 0.084092614 0.10893027 -485.86774 0 183500 -485.86774 -485.86774 -0.017323514 -0.041133119 0.013291421 -0.024128845 -485.86774 0 183560 -485.86774 -485.86774 -0.0012691036 -0.032435034 0.0077110457 0.020916678 -485.86774 0 Loop time of 13.4636 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.867013895 -485.867737261 -485.867737261 Force two-norm initial, final = 0.665874 3.25486e-05 Force max component initial, final = 0.450549 2.57901e-05 Final line search alpha, max atom move = 1 2.57901e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.094 | 12.094 | 12.094 | 0.0 | 89.82 Neigh | 0.28194 | 0.28194 | 0.28194 | 0.0 | 2.09 Comm | 0.41346 | 0.41346 | 0.41346 | 0.0 | 3.07 Output | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.12 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.01 Other | | 0.6564 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 183560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183560 -485.83077 -485.83077 84.842505 -304.30563 182.32922 376.50392 -485.83077 0 183600 -485.83106 -485.83106 -5.4997469 -3.9000363 -6.3421581 -6.2570464 -485.83106 0 183700 -485.83107 -485.83107 -2.4197067 -2.8587445 -0.96144814 -3.4389274 -485.83107 0 183800 -485.83107 -485.83107 -0.29063295 -0.15727721 -0.82927605 0.1146544 -485.83107 0 183900 -485.83107 -485.83107 -0.096039218 0.38615963 0.21033877 -0.88461605 -485.83107 0 184000 -485.83107 -485.83107 0.00089096376 0.01447772 -0.017527103 0.0057222734 -485.83107 0 184100 -485.83107 -485.83107 0.00011431229 0.00078912867 0.00026845714 -0.00071464895 -485.83107 0 184200 -485.83107 -485.83107 2.6980487e-05 5.6015468e-05 4.3312828e-05 -1.8386835e-05 -485.83107 0 184300 -485.83107 -485.83107 2.0330379e-06 2.6010106e-06 6.0569576e-07 2.8924073e-06 -485.83107 0 184393 -485.83107 -485.83107 5.6818422e-10 -6.9539248e-09 4.7880707e-10 8.1796704e-09 -485.83107 0 Loop time of 16.1358 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.830765717 -485.831073119 -485.831073119 Force two-norm initial, final = 0.422797 1.6477e-11 Force max component initial, final = 0.299319 6.50253e-12 Final line search alpha, max atom move = 1 6.50253e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.468 | 14.468 | 14.468 | 0.0 | 89.66 Neigh | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.76 Comm | 0.40719 | 0.40719 | 0.40719 | 0.0 | 2.52 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.01 Other | | 1.136 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 184393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184393 -485.81743 -485.81743 35.1976 -109.57011 68.868997 146.29391 -485.81743 0 184400 -485.81746 -485.81746 -22.222268 -84.380681 23.380537 -5.6666611 -485.81746 0 184500 -485.81748 -485.81748 4.1831335 3.6275989 5.4717488 3.450053 -485.81748 0 184600 -485.81748 -485.81748 -0.50148884 1.0092517 -0.87001158 -1.6437066 -485.81748 0 184700 -485.81748 -485.81748 -0.0215855 -0.34045715 0.06688655 0.2088141 -485.81748 0 184800 -485.81748 -485.81748 -0.033915083 -0.053645743 -0.066023657 0.017924151 -485.81748 0 184900 -485.81748 -485.81748 -0.001767232 -0.0017026701 -0.0016184821 -0.0019805439 -485.81748 0 185000 -485.81748 -485.81748 -0.00024922026 2.2805707e-06 -0.00042748897 -0.00032245238 -485.81748 0 185100 -485.81748 -485.81748 2.6363547e-06 1.9372479e-06 1.6551296e-06 4.3166865e-06 -485.81748 0 185200 -485.81748 -485.81748 -9.1487686e-10 1.6595783e-08 -2.2419722e-08 3.0793077e-09 -485.81748 0 185222 -485.81748 -485.81748 -9.4233806e-09 -7.7049469e-09 1.7882274e-08 -3.8447469e-08 -485.81748 0 Loop time of 16.0332 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.817427239 -485.817476289 -485.817476289 Force two-norm initial, final = 0.160181 5.1753e-11 Force max component initial, final = 0.116309 3.05667e-11 Final line search alpha, max atom move = 1 3.05667e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 89.91 Neigh | 0.16481 | 0.16481 | 0.16481 | 0.0 | 1.03 Comm | 0.356 | 0.356 | 0.356 | 0.0 | 2.22 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.14 Other | | 1.074 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185222 -485.82765 -485.82765 -7.2531879 112.40293 -38.806748 -95.355747 -485.82765 0 185300 -485.82768 -485.82768 -0.56398591 1.4100517 -0.90292025 -2.1990892 -485.82768 0 185400 -485.82769 -485.82769 0.086226609 1.0900597 -0.67402569 -0.15735413 -485.82769 0 185500 -485.82769 -485.82769 -0.06294015 0.0053517567 0.015739756 -0.20991196 -485.82769 0 185600 -485.82769 -485.82769 0.0071992215 0.094692181 -0.061991567 -0.01110295 -485.82769 0 185609 -485.82769 -485.82769 -0.010485078 -0.088536217 0.066402293 -0.0093213094 -485.82769 0 Loop time of 7.62966 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.827653278 -485.827685963 -485.827685963 Force two-norm initial, final = 0.125564 8.88371e-05 Force max component initial, final = 0.0893664 7.03882e-05 Final line search alpha, max atom move = 1 7.03882e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8392 | 6.8392 | 6.8392 | 0.0 | 89.64 Neigh | 0.15119 | 0.15119 | 0.15119 | 0.0 | 1.98 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 1.45 Output | 0.016525 | 0.016525 | 0.016525 | 0.0 | 0.22 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Other | | 0.5115 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 185609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185609 -485.86067 -485.86067 -51.531634 315.46077 -164.09353 -305.96214 -485.86067 0 185700 -485.8609 -485.8609 7.3841173 7.3956712 -19.7962 34.552881 -485.8609 0 185800 -485.86091 -485.86091 0.0025688111 -1.1994079 1.0148695 0.19224477 -485.86091 0 185900 -485.86091 -485.86091 -0.014803633 -0.00046445836 -0.024801526 -0.019144914 -485.86091 0 186000 -485.86091 -485.86091 0.0003035824 -0.00054748556 0.00010625717 0.0013519756 -485.86091 0 186024 -485.86091 -485.86091 -0.0025052651 -0.0025384441 -0.0025272626 -0.0024500885 -485.86091 0 Loop time of 8.16655 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.860666031 -485.860906886 -485.860906886 Force two-norm initial, final = 0.383505 3.45355e-06 Force max component initial, final = 0.250807 2.01791e-06 Final line search alpha, max atom move = 1 2.01791e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2422 | 7.2422 | 7.2422 | 0.0 | 88.68 Neigh | 0.19741 | 0.19741 | 0.19741 | 0.0 | 2.42 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.01 Other | | 0.5727 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 186024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186024 -485.91433 -485.91433 -135.92504 446.45271 -311.62294 -542.60488 -485.91433 0 186100 -485.91498 -485.91498 16.828809 16.28262 34.743022 -0.53921487 -485.91498 0 186200 -485.91499 -485.91499 0.38960571 -1.6871676 4.1059992 -1.2500145 -485.91499 0 186300 -485.91499 -485.91499 -0.17603971 1.4681483 -0.98369103 -1.0125764 -485.91499 0 186400 -485.91499 -485.91499 0.20556297 -0.68905624 -0.20274915 1.5084943 -485.91499 0 186500 -485.91499 -485.91499 0.088685682 0.041371764 0.08990484 0.13478044 -485.91499 0 186555 -485.91499 -485.91499 -0.0028364359 -0.016654827 -0.00060578539 0.0087513044 -485.91499 0 Loop time of 10.8377 on 1 procs for 531 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 = -485.914327092 -485.914993669 -485.914993669 Force two-norm initial, final = 0.627935 1.54476e-05 Force max component initial, final = 0.431384 1.32378e-05 Final line search alpha, max atom move = 1 1.32378e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2835 | 9.2835 | 9.2835 | 0.0 | 85.66 Neigh | 0.67259 | 0.67259 | 0.67259 | 0.0 | 6.21 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 1.36 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.01 Other | | 0.7333 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 186555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186555 -485.98471 -485.98471 -158.50022 626.72394 -419.38262 -682.84197 -485.98471 0 186600 -485.98576 -485.98576 -122.38379 -42.287441 -211.49233 -113.37159 -485.98576 0 186700 -485.98582 -485.98582 2.003642 5.218466 1.5322331 -0.73977298 -485.98582 0 186800 -485.98582 -485.98582 0.74486584 1.3139055 0.41765307 0.50303891 -485.98582 0 186900 -485.98582 -485.98582 -0.38213472 -1.5923547 1.2846418 -0.83869124 -485.98582 0 187000 -485.98582 -485.98582 0.0078351665 0.082498859 -0.030370651 -0.028622709 -485.98582 0 187100 -485.98582 -485.98582 0.00056201138 -0.0023019626 0.0032228159 0.00076518079 -485.98582 0 187200 -485.98582 -485.98582 1.0490825e-05 5.6526209e-05 -4.4421291e-05 1.9367558e-05 -485.98582 0 187300 -485.98582 -485.98582 6.9966863e-08 4.0408847e-07 5.4451917e-07 -7.3870704e-07 -485.98582 0 187388 -485.98582 -485.98582 1.7767358e-09 2.7276878e-09 1.6875219e-09 9.149976e-10 -485.98582 0 Loop time of 16.7117 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.98471123 -485.98582094 -485.98582094 Force two-norm initial, final = 0.829749 4.07481e-12 Force max component initial, final = 0.542831 2.1677e-12 Final line search alpha, max atom move = 1 2.1677e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.308 | 14.308 | 14.308 | 0.0 | 85.62 Neigh | 0.65296 | 0.65296 | 0.65296 | 0.0 | 3.91 Comm | 0.49019 | 0.49019 | 0.49019 | 0.0 | 2.93 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.13 Other | | 1.238 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187388 -486.06579 -486.06579 -168.09242 770.35708 -493.77795 -780.85641 -486.06579 0 187400 -486.06698 -486.06698 -51.735293 -80.236986 -23.504418 -51.464474 -486.06698 0 187500 -486.06726 -486.06726 1.4978537 0.52359354 1.3583026 2.6116648 -486.06726 0 187600 -486.06726 -486.06726 1.0482416 -1.5254111 1.5446446 3.1254913 -486.06726 0 187700 -486.06726 -486.06726 -0.41875809 -0.8604172 -0.14650249 -0.24935459 -486.06726 0 187800 -486.06726 -486.06726 -0.0042079521 0.00076964716 -0.0028313553 -0.010562148 -486.06726 0 187828 -486.06726 -486.06726 -0.0013389263 -0.0020865333 -0.001172607 -0.00075763851 -486.06726 0 Loop time of 8.90403 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.065789948 -486.067258608 -486.067258608 Force two-norm initial, final = 0.979141 2.92263e-06 Force max component initial, final = 0.620689 1.6579e-06 Final line search alpha, max atom move = 1 1.6579e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8149 | 7.8149 | 7.8149 | 0.0 | 87.77 Neigh | 0.33732 | 0.33732 | 0.33732 | 0.0 | 3.79 Comm | 0.28887 | 0.28887 | 0.28887 | 0.0 | 3.24 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021405 | 0.021405 | 0.021405 | 0.0 | 0.24 Other | | 0.4413 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 187828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187828 -486.14914 -486.14914 -183.58023 851.10057 -584.70755 -817.13372 -486.14914 0 187900 -486.15072 -486.15072 6.5973115 7.1381747 7.0917338 5.5620259 -486.15072 0 188000 -486.15075 -486.15075 3.029641 4.1474838 -4.1296443 9.0710835 -486.15075 0 188100 -486.15075 -486.15075 -0.92232543 -3.5224592 -0.98602228 1.7415052 -486.15075 0 188200 -486.15075 -486.15075 -0.211312 -0.039476841 -0.38619874 -0.20826041 -486.15075 0 188249 -486.15075 -486.15075 -0.036314984 -0.057428759 -0.020902358 -0.030613835 -486.15075 0 Loop time of 8.59745 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.149141328 -486.150748507 -486.150748507 Force two-norm initial, final = 1.0687 6.58171e-05 Force max component initial, final = 0.676454 4.56243e-05 Final line search alpha, max atom move = 1 4.56243e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2702 | 7.2702 | 7.2702 | 0.0 | 84.56 Neigh | 0.4516 | 0.4516 | 0.4516 | 0.0 | 5.25 Comm | 0.25514 | 0.25514 | 0.25514 | 0.0 | 2.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.01 Other | | 0.6195 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 188249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188249 -486.22451 -486.22451 -169.48944 879.80601 -650.78271 -737.49162 -486.22451 0 188300 -486.22582 -486.22582 -12.689107 33.382779 -21.155301 -50.294801 -486.22582 0 188400 -486.22589 -486.22589 1.9525912 1.9889062 2.4368818 1.4319856 -486.22589 0 188500 -486.22589 -486.22589 -0.15814583 0.090386991 -1.3414249 0.77660046 -486.22589 0 188600 -486.22589 -486.22589 -0.053000236 -0.017331182 -0.10175961 -0.039909914 -486.22589 0 188700 -486.22589 -486.22589 -4.6745965e-05 -0.00019020098 0.00019413161 -0.00014416853 -486.22589 0 188720 -486.22589 -486.22589 0.000183795 0.00036709018 0.0010199183 -0.00083562345 -486.22589 0 Loop time of 9.73549 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 = -486.224507856 -486.225891671 -486.225891671 Force two-norm initial, final = 1.06684 1.11658e-06 Force max component initial, final = 0.699194 8.10674e-07 Final line search alpha, max atom move = 1 8.10674e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1418 | 8.1418 | 8.1418 | 0.0 | 83.63 Neigh | 0.70497 | 0.70497 | 0.70497 | 0.0 | 7.24 Comm | 0.25323 | 0.25323 | 0.25323 | 0.0 | 2.60 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.18 Other | | 0.618 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 188720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188720 -486.28047 -486.28047 -116.71268 884.24191 -704.06571 -530.31424 -486.28047 0 188800 -486.28133 -486.28133 -4.0941002 -3.9549594 -22.347867 14.020525 -486.28133 0 188900 -486.28133 -486.28133 -0.12566247 -0.18188641 -0.31532611 0.1202251 -486.28133 0 189000 -486.28133 -486.28133 0.07440129 -0.13270763 0.047814012 0.30809749 -486.28133 0 189100 -486.28133 -486.28133 -0.1974524 0.95890569 -0.59051729 -0.96074559 -486.28133 0 189200 -486.28133 -486.28133 0.0040821004 0.010064652 -0.012458939 0.014640588 -486.28133 0 189300 -486.28133 -486.28133 -9.2137488e-05 -0.00012428263 0.00010143954 -0.00025356937 -486.28133 0 189400 -486.28133 -486.28133 2.2195692e-05 5.178942e-06 6.4867343e-06 5.4921399e-05 -486.28133 0 189500 -486.28133 -486.28133 4.7488654e-09 6.1186955e-09 2.7444802e-08 -1.9316901e-08 -486.28133 0 189591 -486.28133 -486.28133 -2.3238111e-08 -3.8468716e-08 -2.2327134e-09 -2.9012905e-08 -486.28133 0 Loop time of 17.2562 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.280468008 -486.28133469 -486.28133469 Force two-norm initial, final = 1.00274 4.3659e-11 Force max component initial, final = 0.702651 3.05553e-11 Final line search alpha, max atom move = 1 3.05553e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.211 | 15.211 | 15.211 | 0.0 | 88.15 Neigh | 0.49059 | 0.49059 | 0.49059 | 0.0 | 2.84 Comm | 0.42901 | 0.42901 | 0.42901 | 0.0 | 2.49 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.01 Other | | 1.123 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 189591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189591 -486.30505 -486.30505 -48.148658 803.77405 -714.26283 -233.9572 -486.30505 0 189600 -486.30534 -486.30534 6.0517208 -60.6864 132.35296 -53.511398 -486.30534 0 189700 -486.30538 -486.30538 0.57109109 2.7988517 -2.5402445 1.454666 -486.30538 0 189800 -486.30539 -486.30539 0.18233735 1.7639554 -2.6802945 1.4633512 -486.30539 0 189900 -486.30539 -486.30539 0.028265014 0.34141351 -0.45009115 0.19347268 -486.30539 0 190000 -486.30539 -486.30539 0.082418756 0.13011363 0.087161275 0.02998136 -486.30539 0 190100 -486.30539 -486.30539 0.00079863414 0.0019517027 0.0030300485 -0.0025858488 -486.30539 0 190200 -486.30539 -486.30539 2.8852358e-06 8.4071622e-06 -6.711441e-08 3.1565952e-07 -486.30539 0 190275 -486.30539 -486.30539 -2.6947654e-09 1.069376e-06 -8.0163777e-07 -2.7582254e-07 -486.30539 0 Loop time of 13.4148 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.305046079 -486.305387086 -486.305387086 Force two-norm initial, final = 0.877113 1.19271e-09 Force max component initial, final = 0.638664 8.49398e-10 Final line search alpha, max atom move = 1 8.49398e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 88.65 Neigh | 0.23598 | 0.23598 | 0.23598 | 0.0 | 1.76 Comm | 0.28488 | 0.28488 | 0.28488 | 0.0 | 2.12 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 1 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 190275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190275 -486.28809 -486.28809 36.792164 649.34956 -697.72351 158.75044 -486.28809 0 190300 -486.28832 -486.28832 0.66596346 -7.0453158 -17.187435 26.230641 -486.28832 0 190400 -486.28833 -486.28833 2.3116895 4.6306524 3.1909316 -0.88651552 -486.28833 0 190500 -486.28833 -486.28833 -0.1773111 -0.30907904 -0.71744592 0.49459167 -486.28833 0 190600 -486.28833 -486.28833 0.094031724 -0.047750785 0.0828261 0.24701986 -486.28833 0 190700 -486.28833 -486.28833 -3.0685576e-05 0.0017817654 -0.0013251526 -0.00054866954 -486.28833 0 190784 -486.28833 -486.28833 -2.4424886e-05 -5.8805864e-05 -1.4247718e-05 -2.2107439e-07 -486.28833 0 Loop time of 9.94903 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.288091295 -486.288328247 -486.288328247 Force two-norm initial, final = 0.76975 5.41392e-08 Force max component initial, final = 0.554383 4.67134e-08 Final line search alpha, max atom move = 1 4.67134e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9881 | 8.9881 | 8.9881 | 0.0 | 90.34 Neigh | 0.14882 | 0.14882 | 0.14882 | 0.0 | 1.50 Comm | 0.22198 | 0.22198 | 0.22198 | 0.0 | 2.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.01 Other | | 0.5888 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 190784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190784 -486.22361 -486.22361 134.37099 439.15556 -652.80597 616.76337 -486.22361 0 190800 -486.22442 -486.22442 27.144908 83.477634 -36.819124 34.776214 -486.22442 0 190900 -486.22458 -486.22458 7.6412924 4.5709244 15.075149 3.2778038 -486.22458 0 191000 -486.22458 -486.22458 1.3815381 2.6683809 -0.95745815 2.4336915 -486.22458 0 191100 -486.22458 -486.22458 0.1660667 0.36762047 0.10615416 0.024425478 -486.22458 0 191200 -486.22458 -486.22458 -0.30208295 -0.36673409 -0.47704093 -0.062473818 -486.22458 0 191300 -486.22458 -486.22458 0.0049712233 0.00036843985 0.0071927236 0.0073525065 -486.22458 0 191400 -486.22458 -486.22458 -7.0046925e-05 -4.9956518e-05 -3.7891219e-05 -0.00012229304 -486.22458 0 191500 -486.22458 -486.22458 1.1865669e-07 3.9678645e-06 -3.8683136e-06 2.564191e-07 -486.22458 0 191533 -486.22458 -486.22458 1.591604e-07 3.6353914e-07 3.3810174e-07 -2.2415967e-07 -486.22458 0 Loop time of 14.7676 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.223608574 -486.224583458 -486.224583458 Force two-norm initial, final = 0.812939 4.56879e-10 Force max component initial, final = 0.518704 2.88834e-10 Final line search alpha, max atom move = 1 2.88834e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 88.54 Neigh | 0.36688 | 0.36688 | 0.36688 | 0.0 | 2.48 Comm | 0.32797 | 0.32797 | 0.32797 | 0.0 | 2.22 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.01 Other | | 0.9956 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 191533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191533 -486.11116 -486.11116 259.52251 246.02322 -574.91593 1107.4602 -486.11116 0 191600 -486.1138 -486.1138 -3.675027 -20.576985 6.967413 2.5844909 -486.1138 0 191700 -486.11389 -486.11389 -0.12248929 -0.69338956 -0.17862351 0.5045452 -486.11389 0 191800 -486.11389 -486.11389 -1.088551 -1.5598158 -0.73356857 -0.97226874 -486.11389 0 191900 -486.11389 -486.11389 -0.039921811 -0.018243724 -0.043767294 -0.057754414 -486.11389 0 192000 -486.11389 -486.11389 -0.011207382 -0.0047412751 -0.0010251181 -0.027855753 -486.11389 0 192100 -486.11389 -486.11389 -6.9611212e-05 0.0057947246 0.0038341956 -0.0098377538 -486.11389 0 192200 -486.11389 -486.11389 -3.76171e-07 -2.2654621e-07 -6.9493045e-08 -8.3247374e-07 -486.11389 0 192300 -486.11389 -486.11389 -2.0645512e-09 2.5275515e-08 -8.3724413e-08 5.2255245e-08 -486.11389 0 192312 -486.11389 -486.11389 -1.0909217e-08 -1.7351876e-08 -8.4678267e-09 -6.9079494e-09 -486.11389 0 Loop time of 15.4556 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.111162695 -486.113888783 -486.113888783 Force two-norm initial, final = 1.05467 2.24376e-11 Force max component initial, final = 0.880027 1.37897e-11 Final line search alpha, max atom move = 1 1.37897e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 87.49 Neigh | 0.46036 | 0.46036 | 0.46036 | 0.0 | 2.98 Comm | 0.52329 | 0.52329 | 0.52329 | 0.0 | 3.39 Output | 0.020835 | 0.020835 | 0.020835 | 0.0 | 0.13 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.01 Other | | 0.9278 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 192312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192312 -485.9571 -485.9571 332.79304 -6.9638394 -519.14593 1524.4889 -485.9571 0 192400 -485.96208 -485.96208 -20.512765 15.21994 -38.926434 -37.831803 -485.96208 0 192500 -485.96212 -485.96212 -4.2030735 -1.9252113 0.31869048 -11.0027 -485.96212 0 192600 -485.96212 -485.96212 -0.15791086 0.037675392 -0.45276474 -0.058643234 -485.96212 0 192700 -485.96212 -485.96212 -0.014353765 -0.012803568 -0.022983732 -0.0072739952 -485.96212 0 192800 -485.96212 -485.96212 -0.00045955414 0.00051147384 -0.001095648 -0.00079448825 -485.96212 0 192900 -485.96212 -485.96212 -4.2931609e-06 8.2703657e-06 -1.7281267e-05 -3.8685816e-06 -485.96212 0 193000 -485.96212 -485.96212 -2.3191404e-08 -6.4682027e-08 -1.6076691e-08 1.1184506e-08 -485.96212 0 193100 -485.96212 -485.96212 3.3399433e-09 1.7063999e-08 -1.4873662e-08 7.8294929e-09 -485.96212 0 193161 -485.96212 -485.96212 2.0624273e-08 2.3331822e-09 1.9491106e-08 4.0048533e-08 -485.96212 0 Loop time of 16.8038 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.957103101 -485.962116915 -485.962116915 Force two-norm initial, final = 1.34617 3.59995e-11 Force max component initial, final = 1.2116 3.18228e-11 Final line search alpha, max atom move = 1 3.18228e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.778 | 14.778 | 14.778 | 0.0 | 87.95 Neigh | 0.57972 | 0.57972 | 0.57972 | 0.0 | 3.45 Comm | 0.49299 | 0.49299 | 0.49299 | 0.0 | 2.93 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 0.9506 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 193161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193161 -485.77149 -485.77149 404.26058 -263.77507 -421.06603 1897.6228 -485.77149 0 193200 -485.77852 -485.77852 106.59032 126.01368 119.01617 74.741119 -485.77852 0 193300 -485.77885 -485.77885 -16.489096 -15.277932 -3.4637911 -30.725565 -485.77885 0 193400 -485.77886 -485.77886 -2.7090987 -3.776612 -0.95740507 -3.393279 -485.77886 0 193500 -485.77886 -485.77886 0.17838051 0.56773054 -0.0039206652 -0.028668344 -485.77886 0 193600 -485.77886 -485.77886 0.037468776 0.031550733 0.16157179 -0.080716199 -485.77886 0 193700 -485.77886 -485.77886 0.02109947 0.04229317 0.042256381 -0.021251142 -485.77886 0 193800 -485.77886 -485.77886 0.041681919 0.041954214 -0.015431377 0.098522919 -485.77886 0 193900 -485.77886 -485.77886 -3.4880578e-07 -3.6228e-06 7.6557631e-06 -5.0793804e-06 -485.77886 0 194000 -485.77886 -485.77886 -2.6302871e-08 4.3063243e-07 -4.8721413e-07 -2.2326912e-08 -485.77886 0 194100 -485.77886 -485.77886 -4.0410351e-08 -5.1635332e-08 -7.7187821e-08 7.5921004e-09 -485.77886 0 194116 -485.77886 -485.77886 1.7180744e-08 3.6462726e-08 4.9147104e-08 -3.4067599e-08 -485.77886 0 Loop time of 19.1481 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.771489922 -485.778859201 -485.778859201 Force two-norm initial, final = 1.64063 5.69552e-11 Force max component initial, final = 1.50844 3.90797e-11 Final line search alpha, max atom move = 1 3.90797e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.651 | 16.651 | 16.651 | 0.0 | 86.96 Neigh | 0.7666 | 0.7666 | 0.7666 | 0.0 | 4.00 Comm | 0.61534 | 0.61534 | 0.61534 | 0.0 | 3.21 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.022472 | 0.022472 | 0.022472 | 0.0 | 0.12 Other | | 1.092 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 100 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 : 194116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194116 -485.56644 -485.56644 453.01549 -462.7688 -325.65449 2147.4698 -485.56644 0 194200 -485.57546 -485.57546 -33.836723 -52.248703 -16.726411 -32.535055 -485.57546 0 194300 -485.57555 -485.57555 3.2192853 2.2305966 5.7254288 1.7018303 -485.57555 0 194400 -485.57555 -485.57555 -0.68278354 0.72400839 -0.99376019 -1.7785988 -485.57555 0 194500 -485.57555 -485.57555 -0.030782273 -0.9451267 1.2114927 -0.35871285 -485.57555 0 194600 -485.57555 -485.57555 -0.032487336 -0.026076979 -0.013078085 -0.058306946 -485.57555 0 194685 -485.57555 -485.57555 0.025587467 0.032983159 0.024238016 0.019541227 -485.57555 0 Loop time of 11.7009 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.566437384 -485.575548818 -485.575548818 Force two-norm initial, final = 1.85594 3.6241e-05 Force max component initial, final = 1.70746 2.62378e-05 Final line search alpha, max atom move = 1 2.62378e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8695 | 9.8695 | 9.8695 | 0.0 | 84.35 Neigh | 0.78753 | 0.78753 | 0.78753 | 0.0 | 6.73 Comm | 0.38016 | 0.38016 | 0.38016 | 0.0 | 3.25 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.01 Other | | 0.6623 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194685 -485.35409 -485.35409 468.54364 -579.4625 -271.62477 2256.7182 -485.35409 0 194700 -485.36227 -485.36227 -26.96335 46.759873 -2.2190577 -125.43087 -485.36227 0 194800 -485.36398 -485.36398 5.0483547 -2.2923821 5.5440973 11.893349 -485.36398 0 194900 -485.36399 -485.36399 -3.0221304 -6.2652686 -4.2133083 1.4121858 -485.36399 0 195000 -485.36399 -485.36399 0.25827841 2.4923619 -4.3628412 2.6453145 -485.36399 0 195100 -485.364 -485.364 0.27026718 0.78920705 -0.2007862 0.22238069 -485.364 0 195200 -485.364 -485.364 -0.00010951279 -0.00017250828 -0.0052181698 0.0050621397 -485.364 0 195300 -485.364 -485.364 4.0776744e-05 3.9485366e-05 -1.8596079e-05 0.00010144095 -485.364 0 195400 -485.364 -485.364 -3.9150824e-05 -5.6721984e-05 -2.2662887e-05 -3.80676e-05 -485.364 0 195423 -485.364 -485.364 -4.1249458e-09 -4.9300913e-06 -1.9682486e-06 6.8859651e-06 -485.364 0 Loop time of 14.7224 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.354091511 -485.363995055 -485.363995055 Force two-norm initial, final = 1.95919 7.63547e-09 Force max component initial, final = 1.79482 5.4754e-09 Final line search alpha, max atom move = 1 5.4754e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 87.33 Neigh | 0.46626 | 0.46626 | 0.46626 | 0.0 | 3.17 Comm | 0.42463 | 0.42463 | 0.42463 | 0.0 | 2.88 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.01 Other | | 0.9726 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 195423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195423 -485.14559 -485.14559 454.32234 -682.98865 -208.61967 2254.5753 -485.14559 0 195500 -485.15507 -485.15507 -19.004418 -98.346148 7.9271297 33.405764 -485.15507 0 195600 -485.15522 -485.15522 -1.829747 -3.8029845 -0.40826633 -1.2779902 -485.15522 0 195700 -485.15522 -485.15522 0.40211865 -1.1345171 1.8201586 0.52071444 -485.15522 0 195800 -485.15522 -485.15522 -0.01121755 0.12375101 -0.099380668 -0.058022993 -485.15522 0 195900 -485.15522 -485.15522 -0.032501447 -0.078604974 -0.0078611012 -0.011038264 -485.15522 0 196000 -485.15522 -485.15522 -0.0020025528 -0.0035023583 -0.0013989334 -0.0011063666 -485.15522 0 196100 -485.15522 -485.15522 -2.366901e-05 -9.743808e-05 -0.00011724581 0.00014367686 -485.15522 0 196200 -485.15522 -485.15522 -4.8194583e-07 -5.2117049e-07 -4.7079098e-07 -4.5387602e-07 -485.15522 0 196207 -485.15522 -485.15522 -5.1143749e-08 -7.1388252e-08 -1.5823075e-07 7.6187753e-08 -485.15522 0 Loop time of 15.5717 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.145594318 -485.155224615 -485.155224615 Force two-norm initial, final = 1.97282 1.5463e-10 Force max component initial, final = 1.79366 1.25916e-10 Final line search alpha, max atom move = 1 1.25916e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.538 | 13.538 | 13.538 | 0.0 | 86.94 Neigh | 0.66201 | 0.66201 | 0.66201 | 0.0 | 4.25 Comm | 0.3003 | 0.3003 | 0.3003 | 0.0 | 1.93 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0424 | 0.0424 | 0.0424 | 0.0 | 0.27 Other | | 1.028 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196207 -484.94963 -484.94963 431.18504 -705.54012 -156.84281 2155.9381 -484.94963 0 196300 -484.95816 -484.95816 8.8274193 24.066779 35.871146 -33.455667 -484.95816 0 196400 -484.95821 -484.95821 -4.4202923 4.0205363 -10.169756 -7.1116576 -484.95821 0 196500 -484.95821 -484.95821 1.0727733 2.8845545 -0.19204354 0.52580895 -484.95821 0 196600 -484.95821 -484.95821 -0.13906477 0.47929439 -0.32931186 -0.56717684 -484.95821 0 196648 -484.95821 -484.95821 0.051440974 0.080148989 0.041555534 0.032618401 -484.95821 0 Loop time of 9.14564 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.949628731 -484.958207588 -484.958207588 Force two-norm initial, final = 1.8948 8.05468e-05 Force max component initial, final = 1.71573 6.38178e-05 Final line search alpha, max atom move = 1 6.38178e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5649 | 7.5649 | 7.5649 | 0.0 | 82.72 Neigh | 0.6742 | 0.6742 | 0.6742 | 0.0 | 7.37 Comm | 0.28434 | 0.28434 | 0.28434 | 0.0 | 3.11 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.01 Other | | 0.621 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 196648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196648 -484.77275 -484.77275 383.39429 -697.61985 -122.98974 1970.7925 -484.77275 0 196700 -484.77953 -484.77953 24.953271 28.746134 33.993068 12.120611 -484.77953 0 196800 -484.77977 -484.77977 -0.072418818 1.0686418 0.57585953 -1.8617577 -484.77977 0 196900 -484.77977 -484.77977 -1.4914802 -1.8779766 0.026393896 -2.6228578 -484.77977 0 197000 -484.77977 -484.77977 -0.063695943 -0.12252489 0.36954942 -0.43811236 -484.77977 0 197100 -484.77977 -484.77977 -0.0032222592 -0.0013906397 -0.0047476763 -0.0035284616 -484.77977 0 197152 -484.77977 -484.77977 -0.001099064 -0.0012988254 -0.0011522299 -0.00084613655 -484.77977 0 Loop time of 10.2982 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.772745721 -484.779774411 -484.779774411 Force two-norm initial, final = 1.74316 1.56214e-06 Force max component initial, final = 1.56886 1.03444e-06 Final line search alpha, max atom move = 1 1.03444e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9473 | 8.9473 | 8.9473 | 0.0 | 86.88 Neigh | 0.51686 | 0.51686 | 0.51686 | 0.0 | 5.02 Comm | 0.31706 | 0.31706 | 0.31706 | 0.0 | 3.08 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.021475 | 0.021475 | 0.021475 | 0.0 | 0.21 Other | | 0.4953 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 197152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197152 -484.61962 -484.61962 339.67285 -616.78712 -87.06011 1722.8658 -484.61962 0 197200 -484.62475 -484.62475 10.690851 1.0625455 13.789225 17.220782 -484.62475 0 197300 -484.62491 -484.62491 5.477908 19.910165 10.916794 -14.393235 -484.62491 0 197400 -484.62491 -484.62491 0.79995818 2.6909792 3.8853749 -4.1764795 -484.62491 0 197500 -484.62491 -484.62491 0.53045603 1.8183834 1.7876227 -2.014638 -484.62491 0 197600 -484.62491 -484.62491 -0.0031476044 0.0042549724 0.0018687058 -0.015566492 -484.62491 0 197700 -484.62491 -484.62491 -0.00045039487 -0.0043824586 0.0061877178 -0.0031564438 -484.62491 0 197800 -484.62491 -484.62491 8.1931808e-05 0.00011636133 3.0396196e-05 9.9037899e-05 -484.62491 0 197900 -484.62491 -484.62491 -9.9013005e-06 -5.8979509e-06 -1.3019466e-05 -1.0786484e-05 -484.62491 0 197937 -484.62491 -484.62491 1.3904399e-08 1.68168e-08 4.0935405e-09 2.0802857e-08 -484.62491 0 Loop time of 15.7137 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.619619622 -484.624913127 -484.624913127 Force two-norm initial, final = 1.52427 3.36926e-11 Force max component initial, final = 1.37187 1.65629e-11 Final line search alpha, max atom move = 1 1.65629e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.746 | 13.746 | 13.746 | 0.0 | 87.48 Neigh | 0.59893 | 0.59893 | 0.59893 | 0.0 | 3.81 Comm | 0.40035 | 0.40035 | 0.40035 | 0.0 | 2.55 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.14 Other | | 0.946 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 197937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197937 -484.49357 -484.49357 287.14943 -522.28488 -55.024078 1438.7572 -484.49357 0 198000 -484.49711 -484.49711 -34.058277 22.796772 -138.48554 13.513942 -484.49711 0 198100 -484.49719 -484.49719 1.378427 1.210523 -1.1835671 4.1083252 -484.49719 0 198200 -484.49719 -484.49719 1.8490462 2.6104574 0.21963137 2.7170497 -484.49719 0 198300 -484.49719 -484.49719 0.20572827 2.0646194 -0.74882886 -0.69860574 -484.49719 0 198400 -484.49719 -484.49719 -0.0045326811 0.0017978746 0.0036575445 -0.019053462 -484.49719 0 198429 -484.49719 -484.49719 -0.026457195 -0.053743673 -0.026756217 0.0011283041 -484.49719 0 Loop time of 10.0103 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.493570115 -484.497187423 -484.497187423 Force two-norm initial, final = 1.27311 4.92221e-05 Force max component initial, final = 1.14593 4.28204e-05 Final line search alpha, max atom move = 1 4.28204e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7646 | 8.7646 | 8.7646 | 0.0 | 87.56 Neigh | 0.39277 | 0.39277 | 0.39277 | 0.0 | 3.92 Comm | 0.32678 | 0.32678 | 0.32678 | 0.0 | 3.26 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.01 Other | | 0.5249 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 198429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198429 -484.39709 -484.39709 227.61292 -403.58859 -39.209884 1125.6372 -484.39709 0 198500 -484.39921 -484.39921 -11.647776 -32.176404 15.912641 -18.679565 -484.39921 0 198600 -484.39925 -484.39925 0.22541155 0.31434706 0.65864449 -0.29675691 -484.39925 0 198700 -484.39925 -484.39925 -0.36305502 -0.87510004 0.13037858 -0.34444359 -484.39925 0 198800 -484.39925 -484.39925 0.0067091532 -0.020765027 0.03731745 0.0035750369 -484.39925 0 198900 -484.39925 -484.39925 6.1515557e-05 9.6814468e-05 4.4654144e-05 4.3078058e-05 -484.39925 0 199000 -484.39925 -484.39925 7.3624432e-09 2.2253031e-08 -1.0119141e-08 9.9534398e-09 -484.39925 0 199100 -484.39925 -484.39925 -5.0224504e-09 -9.2608675e-09 -2.3039391e-09 -3.5025445e-09 -484.39925 0 199130 -484.39925 -484.39925 4.474495e-10 9.0590341e-10 6.2415832e-10 -1.8771323e-10 -484.39925 0 Loop time of 13.9329 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.397092437 -484.399247967 -484.399247967 Force two-norm initial, final = 0.993171 2.67231e-12 Force max component initial, final = 0.896726 7.21875e-13 Final line search alpha, max atom move = 1 7.21875e-13 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.052 | 12.052 | 12.052 | 0.0 | 86.50 Neigh | 0.46603 | 0.46603 | 0.46603 | 0.0 | 3.34 Comm | 0.46907 | 0.46907 | 0.46907 | 0.0 | 3.37 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.01 Other | | 0.9445 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 199130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199130 -484.33188 -484.33188 163.24174 -270.93514 -14.546579 775.20692 -484.33188 0 199200 -484.33289 -484.33289 -7.9832082 -0.84738731 -12.12043 -10.981808 -484.33289 0 199300 -484.3329 -484.3329 0.074361198 -2.2894549 -0.14905982 2.6615983 -484.3329 0 199400 -484.3329 -484.3329 0.36663216 0.10035499 -0.44658282 1.4461243 -484.3329 0 199500 -484.3329 -484.3329 -0.03933255 -0.56304781 0.051899758 0.3931504 -484.3329 0 199600 -484.3329 -484.3329 0.066223267 0.0012874111 0.12516764 0.07221475 -484.3329 0 199700 -484.3329 -484.3329 -0.0054249337 0.00064838132 -0.0058095557 -0.011113627 -484.3329 0 199800 -484.3329 -484.3329 0.0026344581 0.0057763099 -0.00023075196 0.0023578163 -484.3329 0 199900 -484.3329 -484.3329 3.1326004e-07 1.1742171e-06 1.2654893e-06 -1.4999262e-06 -484.3329 0 200000 -484.3329 -484.3329 5.1313754e-09 1.711658e-10 7.3210097e-09 7.9019506e-09 -484.3329 0 200029 -484.3329 -484.3329 8.7118819e-09 1.2729649e-08 2.206073e-09 1.1199924e-08 -484.3329 0 Loop time of 17.4755 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.331880254 -484.332896353 -484.332896353 Force two-norm initial, final = 0.681265 1.58196e-11 Force max component initial, final = 0.617664 1.01446e-11 Final line search alpha, max atom move = 1 1.01446e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.824 | 15.824 | 15.824 | 0.0 | 90.55 Neigh | 0.2979 | 0.2979 | 0.2979 | 0.0 | 1.70 Comm | 0.32381 | 0.32381 | 0.32381 | 0.0 | 1.85 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022298 | 0.022298 | 0.022298 | 0.0 | 0.13 Other | | 1.007 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 200029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200029 -484.29894 -484.29894 87.984549 -132.97856 -0.067352939 396.99956 -484.29894 0 200100 -484.29922 -484.29922 -1.3166291 -3.4736269 9.5904916 -10.066752 -484.29922 0 200200 -484.29922 -484.29922 -0.11266903 -1.7593609 1.8769229 -0.45556912 -484.29922 0 200300 -484.29922 -484.29922 1.0016649 0.062288712 1.7892823 1.1534238 -484.29922 0 200400 -484.29922 -484.29922 -2.9610769e-05 0.0010445141 -0.0016715867 0.00053824039 -484.29922 0 200494 -484.29922 -484.29922 1.8321617e-07 -3.1475617e-06 -2.824263e-06 6.5214732e-06 -484.29922 0 Loop time of 9.09131 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 = -484.298936706 -484.299223292 -484.299223292 Force two-norm initial, final = 0.34838 1.46554e-08 Force max component initial, final = 0.316357 5.19668e-09 Final line search alpha, max atom move = 1 5.19668e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.069 | 8.069 | 8.069 | 0.0 | 88.75 Neigh | 0.18163 | 0.18163 | 0.18163 | 0.0 | 2.00 Comm | 0.19843 | 0.19843 | 0.19843 | 0.0 | 2.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.6411 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 200494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200494 -484.29828 -484.29828 5.7010473 5.3062693 -6.7996762 18.596549 -484.29828 0 200500 -484.2983 -484.2983 9.5369391 17.113553 25.274507 -13.777243 -484.2983 0 200600 -484.2983 -484.2983 -0.75881243 0.097891896 -2.2308972 -0.14343198 -484.2983 0 200700 -484.2983 -484.2983 -0.87626799 -1.4916021 -0.06463913 -1.0725627 -484.2983 0 200800 -484.2983 -484.2983 -0.16600631 -0.12049233 -0.8134501 0.43592349 -484.2983 0 200900 -484.2983 -484.2983 -0.66274132 -0.95960987 -1.0743647 0.045750596 -484.2983 0 201000 -484.2983 -484.2983 -0.007776054 0.024814733 -0.064546409 0.016403514 -484.2983 0 201100 -484.2983 -484.2983 -0.021579138 -0.021386825 -0.033016749 -0.010333841 -484.2983 0 201200 -484.2983 -484.2983 0.034913971 0.032787126 0.031445748 0.04050904 -484.2983 0 201300 -484.2983 -484.2983 -2.4812925e-07 -1.5244075e-05 -2.5977613e-06 1.7097449e-05 -484.2983 0 201400 -484.2983 -484.2983 7.9795355e-08 4.9938316e-08 9.5030508e-08 9.4417242e-08 -484.2983 0 201429 -484.2983 -484.2983 1.340384e-09 3.5620026e-09 1.315746e-08 -1.269831e-08 -484.2983 0 Loop time of 17.8429 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.298282682 -484.298303056 -484.298303056 Force two-norm initial, final = 0.0307613 1.75502e-11 Force max component initial, final = 0.01482 1.04855e-11 Final line search alpha, max atom move = 1 1.04855e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.204 | 16.204 | 16.204 | 0.0 | 90.81 Neigh | 0.008126 | 0.008126 | 0.008126 | 0.0 | 0.05 Comm | 0.43388 | 0.43388 | 0.43388 | 0.0 | 2.43 Output | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.12 Modify | 0.0020466 | 0.0020466 | 0.0020466 | 0.0 | 0.01 Other | | 1.174 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 201429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201429 -484.3299 -484.3299 -75.646607 132.92267 3.6244857 -363.48697 -484.3299 0 201500 -484.33013 -484.33013 11.871109 18.568385 1.4660461 15.578896 -484.33013 0 201600 -484.33014 -484.33014 -1.8071217 1.7919975 -8.0255764 0.81221382 -484.33014 0 201700 -484.33014 -484.33014 0.088173755 0.19426855 -0.77244713 0.84269984 -484.33014 0 201800 -484.33014 -484.33014 -0.0037572906 0.0041971228 -0.0095883732 -0.0058806216 -484.33014 0 201900 -484.33014 -484.33014 -1.7171555e-07 1.2569443e-08 1.1277751e-07 -6.4049361e-07 -484.33014 0 202000 -484.33014 -484.33014 1.0880677e-08 7.2774932e-09 2.1394658e-09 2.3225073e-08 -484.33014 0 202004 -484.33014 -484.33014 -9.0942008e-09 -8.3077195e-09 -1.7625157e-08 -1.3497261e-09 -484.33014 0 Loop time of 11.2847 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.329895562 -484.330136677 -484.330136677 Force two-norm initial, final = 0.32165 1.67323e-11 Force max component initial, final = 0.289671 1.40453e-11 Final line search alpha, max atom move = 1 1.40453e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8979 | 9.8979 | 9.8979 | 0.0 | 87.71 Neigh | 0.31344 | 0.31344 | 0.31344 | 0.0 | 2.78 Comm | 0.30607 | 0.30607 | 0.30607 | 0.0 | 2.71 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.7657 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 202004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202004 -484.39323 -484.39323 -137.87234 276.29756 18.972948 -708.88751 -484.39323 0 202100 -484.39412 -484.39412 4.8513683 8.0910678 1.1157662 5.347271 -484.39412 0 202200 -484.39413 -484.39413 -0.22243129 -0.15911798 -0.7284835 0.2203076 -484.39413 0 202300 -484.39414 -484.39414 0.0037989148 -0.60756559 -0.2754024 0.89436473 -484.39414 0 202400 -484.39414 -484.39414 -0.00055641859 -0.00073395657 -0.00087624626 -5.9052929e-05 -484.39414 0 202471 -484.39414 -484.39414 0.00020635689 0.00016321411 0.00017394347 0.00028191309 -484.39414 0 Loop time of 9.30115 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.393227731 -484.394135067 -484.394135067 Force two-norm initial, final = 0.631863 4.56614e-07 Force max component initial, final = 0.564897 2.24659e-07 Final line search alpha, max atom move = 1 2.24659e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1371 | 8.1371 | 8.1371 | 0.0 | 87.49 Neigh | 0.3647 | 0.3647 | 0.3647 | 0.0 | 3.92 Comm | 0.17244 | 0.17244 | 0.17244 | 0.0 | 1.85 Output | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.22 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.01 Other | | 0.6053 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 202471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202471 -484.48761 -484.48761 -213.79316 378.6751 31.128537 -1051.1831 -484.48761 0 202500 -484.48936 -484.48936 -84.140914 -15.407502 -18.356599 -218.65864 -484.48936 0 202600 -484.48961 -484.48961 -1.0649447 -2.5508406 0.92917272 -1.5731662 -484.48961 0 202700 -484.48961 -484.48961 -1.9924524 -1.5326186 -2.9333282 -1.5114104 -484.48961 0 202800 -484.48961 -484.48961 0.0099857164 0.0014930065 0.032283233 -0.0038190901 -484.48961 0 202900 -484.48961 -484.48961 -0.0001448377 -0.00013547679 -0.00013411931 -0.00016491699 -484.48961 0 202948 -484.48961 -484.48961 1.4129515e-07 5.2045189e-06 -6.4475427e-06 1.6669092e-06 -484.48961 0 Loop time of 9.54482 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 = -484.487609844 -484.48960709 -484.48960709 Force two-norm initial, final = 0.928188 1.08042e-08 Force max component initial, final = 0.837574 5.13674e-09 Final line search alpha, max atom move = 1 5.13674e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2426 | 8.2426 | 8.2426 | 0.0 | 86.36 Neigh | 0.57238 | 0.57238 | 0.57238 | 0.0 | 6.00 Comm | 0.17779 | 0.17779 | 0.17779 | 0.0 | 1.86 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.5507 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 202948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202948 -484.61161 -484.61161 -288.83909 470.6698 38.596166 -1375.7832 -484.61161 0 203000 -484.61482 -484.61482 -23.793554 18.759132 -110.15805 20.018257 -484.61482 0 203100 -484.61505 -484.61505 -1.7081097 2.9452713 -6.2227607 -1.8468397 -484.61505 0 203200 -484.61505 -484.61505 -0.033073385 -0.9093356 4.041546 -3.2314305 -484.61505 0 203300 -484.61505 -484.61505 0.27433494 0.7474065 1.1360028 -1.0604045 -484.61505 0 203400 -484.61505 -484.61505 0.014617964 -0.096919453 0.06006052 0.080712824 -484.61505 0 203500 -484.61505 -484.61505 1.6481943e-05 6.4441808e-05 -1.1066221e-05 -3.9297569e-06 -484.61505 0 203600 -484.61505 -484.61505 2.0419182e-06 2.4358693e-06 2.990551e-06 6.9933427e-07 -484.61505 0 203700 -484.61505 -484.61505 -2.7662867e-07 -5.5399747e-07 -4.1393445e-07 1.3804592e-07 -484.61505 0 203726 -484.61505 -484.61505 -6.184055e-08 4.5170418e-08 3.7764097e-08 -2.6845616e-07 -484.61505 0 Loop time of 15.6357 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.611612027 -484.615054567 -484.615054567 Force two-norm initial, final = 1.20779 2.46993e-10 Force max component initial, final = 1.09603 2.13885e-10 Final line search alpha, max atom move = 1 2.13885e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 85.33 Neigh | 0.75801 | 0.75801 | 0.75801 | 0.0 | 4.85 Comm | 0.39813 | 0.39813 | 0.39813 | 0.0 | 2.55 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.01 Other | | 1.135 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 203726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203726 -484.76303 -484.76303 -328.68325 575.30444 65.982693 -1627.3369 -484.76303 0 203800 -484.76788 -484.76788 -57.859154 11.370278 -106.06146 -78.886282 -484.76788 0 203900 -484.76803 -484.76803 -0.17269652 0.5336505 -0.96336719 -0.088372882 -484.76803 0 204000 -484.76803 -484.76803 0.21055441 0.70070978 -0.084514001 0.015467459 -484.76803 0 204100 -484.76803 -484.76803 0.0033526609 -0.0028663007 0.0008035654 0.012120718 -484.76803 0 204112 -484.76803 -484.76803 0.0052133681 -0.0085348665 0.017011893 0.0071630774 -484.76803 0 Loop time of 7.79521 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.763032996 -484.768027731 -484.768027731 Force two-norm initial, final = 1.43553 2.02089e-05 Force max component initial, final = 1.29615 1.35472e-05 Final line search alpha, max atom move = 1 1.35472e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.73 | 6.73 | 6.73 | 0.0 | 86.34 Neigh | 0.45296 | 0.45296 | 0.45296 | 0.0 | 5.81 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 1.97 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.27 Other | | 0.437 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 204112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204112 -484.93844 -484.93844 -371.86091 652.10659 98.421386 -1866.1107 -484.93844 0 204200 -484.94497 -484.94497 -9.1435758 -54.348261 73.44787 -46.530337 -484.94497 0 204300 -484.94509 -484.94509 2.242653 13.496641 -4.8691059 -1.8995758 -484.94509 0 204400 -484.9451 -484.9451 -0.099941006 0.15313556 -0.043069486 -0.40988909 -484.9451 0 204500 -484.9451 -484.9451 0.0017515334 0.0057255848 0.0062286922 -0.0066996767 -484.9451 0 204600 -484.9451 -484.9451 3.0594196e-05 0.0001453439 -0.00011016155 5.6600236e-05 -484.9451 0 204700 -484.9451 -484.9451 9.1112002e-08 8.0552964e-08 3.8965093e-09 1.8888653e-07 -484.9451 0 204800 -484.9451 -484.9451 1.3607669e-08 4.8105097e-08 1.712562e-08 -2.4407711e-08 -484.9451 0 204836 -484.9451 -484.9451 1.8172384e-09 5.7454135e-09 1.107808e-09 -1.4015064e-09 -484.9451 0 Loop time of 14.5441 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.938437118 -484.945096184 -484.945096184 Force two-norm initial, final = 1.64449 7.46016e-12 Force max component initial, final = 1.48596 4.57273e-12 Final line search alpha, max atom move = 1 4.57273e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.629 | 12.629 | 12.629 | 0.0 | 86.83 Neigh | 0.71711 | 0.71711 | 0.71711 | 0.0 | 4.93 Comm | 0.2585 | 0.2585 | 0.2585 | 0.0 | 1.78 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 0.9373 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 99 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 : 204836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204836 -485.13343 -485.13343 -412.81288 648.21539 132.04679 -2018.7008 -485.13343 0 204900 -485.14108 -485.14108 20.83709 -3.3445787 -17.516106 83.371955 -485.14108 0 205000 -485.14149 -485.14149 5.974444 13.219643 0.1264669 4.5772226 -485.14149 0 205100 -485.1415 -485.1415 -2.2707065 -2.5103423 2.3978593 -6.6996366 -485.1415 0 205200 -485.1415 -485.1415 0.0031573721 0.011316353 0.043837061 -0.045681298 -485.1415 0 205300 -485.1415 -485.1415 0.0052142631 0.0012292228 0.0087895924 0.005623974 -485.1415 0 205400 -485.1415 -485.1415 5.3380979e-05 -0.0011381849 0.00164352 -0.00034519221 -485.1415 0 205469 -485.1415 -485.1415 -1.4108017e-05 -1.3121617e-05 -1.4297772e-05 -1.4904661e-05 -485.1415 0 Loop time of 13.0268 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 = -485.133429345 -485.14150181 -485.14150181 Force two-norm initial, final = 1.76803 2.59441e-08 Force max component initial, final = 1.60701 1.1867e-08 Final line search alpha, max atom move = 1 1.1867e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 83.45 Neigh | 0.86387 | 0.86387 | 0.86387 | 0.0 | 6.63 Comm | 0.39218 | 0.39218 | 0.39218 | 0.0 | 3.01 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.042217 | 0.042217 | 0.042217 | 0.0 | 0.32 Other | | 0.8569 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 120 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 : 205469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205469 -485.34129 -485.34129 -446.64045 611.44419 179.792 -2131.1575 -485.34129 0 205500 -485.34945 -485.34945 -18.973126 47.148732 -191.75994 87.691831 -485.34945 0 205600 -485.35036 -485.35036 -4.9030418 0.13234215 -7.1708873 -7.6705804 -485.35036 0 205700 -485.35041 -485.35041 -0.19778566 0.059238835 0.60394179 -1.2565376 -485.35041 0 205800 -485.35041 -485.35041 -1.1578351 -1.416028 -0.12296404 -1.9345134 -485.35041 0 205900 -485.35041 -485.35041 0.078374915 0.72408366 0.30303258 -0.79199149 -485.35041 0 206000 -485.35041 -485.35041 -0.016416003 0.073959653 0.0030466182 -0.12625428 -485.35041 0 206100 -485.35041 -485.35041 0.0023365123 -0.023107142 -0.0080747835 0.038191463 -485.35041 0 206200 -485.35041 -485.35041 0.0041848607 0.0042795278 0.0033913721 0.0048836822 -485.35041 0 206300 -485.35041 -485.35041 8.934194e-06 -2.4237562e-05 7.2741302e-05 -2.1701158e-05 -485.35041 0 206393 -485.35041 -485.35041 1.7165635e-08 6.8020987e-08 9.6670484e-09 -2.6191132e-08 -485.35041 0 Loop time of 18.3885 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.34129257 -485.350407169 -485.350407169 Force two-norm initial, final = 1.85207 1.0866e-10 Force max component initial, final = 1.69602 5.41024e-11 Final line search alpha, max atom move = 1 5.41024e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.987 | 15.987 | 15.987 | 0.0 | 86.94 Neigh | 0.76713 | 0.76713 | 0.76713 | 0.0 | 4.17 Comm | 0.52716 | 0.52716 | 0.52716 | 0.0 | 2.87 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.12 Other | | 1.085 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 106 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 : 206393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206393 -485.55358 -485.55358 -446.12661 535.43496 237.48746 -2111.3022 -485.55358 0 206400 -485.55971 -485.55971 313.78836 155.63323 225.82246 559.90939 -485.55971 0 206500 -485.56272 -485.56272 -0.44159949 9.0827727 44.184154 -54.591726 -485.56272 0 206600 -485.5629 -485.5629 -0.29914518 -2.2283064 -0.54451401 1.8753848 -485.5629 0 206700 -485.56291 -485.56291 0.095453471 -0.13692985 0.43669114 -0.013400876 -485.56291 0 206800 -485.56291 -485.56291 0.055482379 -0.052386015 0.12725983 0.091573321 -485.56291 0 206900 -485.56291 -485.56291 -5.34006e-05 0.0002167211 -0.00034057377 -3.6349125e-05 -485.56291 0 207000 -485.56291 -485.56291 -1.2950067e-06 -2.4878807e-06 6.4705253e-07 -2.0441918e-06 -485.56291 0 207100 -485.56291 -485.56291 2.9445448e-09 -3.9183571e-08 -6.4600259e-09 5.4477232e-08 -485.56291 0 207200 -485.56291 -485.56291 1.2588964e-08 1.9202533e-08 1.3985209e-08 4.5791482e-09 -485.56291 0 207219 -485.56291 -485.56291 2.6065965e-09 7.8186597e-09 -1.2970886e-09 1.2982183e-09 -485.56291 0 Loop time of 16.6138 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 = -485.553582848 -485.562905251 -485.562905251 Force two-norm initial, final = 1.82782 9.20402e-12 Force max component initial, final = 1.67969 6.21693e-12 Final line search alpha, max atom move = 1 6.21693e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 85.91 Neigh | 0.92378 | 0.92378 | 0.92378 | 0.0 | 5.56 Comm | 0.43481 | 0.43481 | 0.43481 | 0.0 | 2.62 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.9797 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 110 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 : 207219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207219 -485.75961 -485.75961 -420.47421 436.24696 309.12228 -2006.7919 -485.75961 0 207300 -485.76826 -485.76826 -30.465512 -63.15298 13.048253 -41.291808 -485.76826 0 207400 -485.76835 -485.76835 3.3545349 -0.056846285 5.7687128 4.3517382 -485.76835 0 207500 -485.76836 -485.76836 -2.9251867 -5.4388878 -0.59803414 -2.7386382 -485.76836 0 207600 -485.76836 -485.76836 -1.045135 -0.84187625 -0.47031817 -1.8232106 -485.76836 0 207700 -485.76836 -485.76836 0.043708074 0.097037184 0.046468594 -0.012381555 -485.76836 0 207800 -485.76836 -485.76836 0.10477794 0.10596787 0.13086258 0.077503375 -485.76836 0 207844 -485.76836 -485.76836 0.0055001546 0.0038583425 0.011821855 0.00082026588 -485.76836 0 Loop time of 12.5081 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 = -485.75961113 -485.768356914 -485.768356914 Force two-norm initial, final = 1.73421 1.39576e-05 Force max component initial, final = 1.59606 9.39941e-06 Final line search alpha, max atom move = 1 9.39941e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.665 | 10.665 | 10.665 | 0.0 | 85.26 Neigh | 0.70279 | 0.70279 | 0.70279 | 0.0 | 5.62 Comm | 0.41531 | 0.41531 | 0.41531 | 0.0 | 3.32 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.01 Other | | 0.7235 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 207844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207844 -485.94749 -485.94749 -387.86986 265.6566 382.33866 -1811.6049 -485.94749 0 207900 -485.95432 -485.95432 -69.187273 4.1085632 -25.084792 -186.58559 -485.95432 0 208000 -485.95468 -485.95468 -0.57138309 -1.3362353 -1.2612899 0.88337592 -485.95468 0 208100 -485.95469 -485.95469 -0.17756225 -3.1307097 1.9492924 0.64873051 -485.95469 0 208200 -485.95469 -485.95469 0.82720138 -4.6467629 0.29709596 6.8312711 -485.95469 0 208300 -485.95469 -485.95469 0.0067200771 0.0008131148 0.014569545 0.0047775717 -485.95469 0 208400 -485.95469 -485.95469 0.00046443597 0.00011636594 0.0012140676 6.2874329e-05 -485.95469 0 208500 -485.95469 -485.95469 0.00015870163 -3.1414546e-05 0.0001167187 0.00039080075 -485.95469 0 208513 -485.95469 -485.95469 -8.6069256e-06 6.5382429e-06 -1.7519008e-05 -1.4840012e-05 -485.95469 0 Loop time of 14.2124 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 = -485.947493082 -485.954689655 -485.954689655 Force two-norm initial, final = 1.56244 4.6155e-08 Force max component initial, final = 1.4404 1.3925e-08 Final line search alpha, max atom move = 1 1.3925e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 81.95 Neigh | 1.3748 | 1.3748 | 1.3748 | 0.0 | 9.67 Comm | 0.36756 | 0.36756 | 0.36756 | 0.0 | 2.59 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.13 Other | | 0.8041 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208513 -486.10466 -486.10466 -331.59172 31.531907 477.83274 -1504.1398 -486.10466 0 208600 -486.10965 -486.10965 -49.575081 -34.229976 -72.742769 -41.752496 -486.10965 0 208700 -486.10969 -486.10969 0.40562536 -0.25690345 2.1340419 -0.66026236 -486.10969 0 208800 -486.10969 -486.10969 1.0618917 0.76749212 1.73166 0.68652293 -486.10969 0 208900 -486.10969 -486.10969 -0.010411534 -0.075626697 0.0078072482 0.036584845 -486.10969 0 209000 -486.10969 -486.10969 -0.034678757 -0.016036957 -0.054272478 -0.033726835 -486.10969 0 209085 -486.10969 -486.10969 -0.00010011706 0.0014708646 -0.0017502912 -2.0924601e-05 -486.10969 0 Loop time of 11.4634 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 = -486.104660432 -486.109694706 -486.109694706 Force two-norm initial, final = 1.3169 1.82762e-06 Force max component initial, final = 1.19564 1.39084e-06 Final line search alpha, max atom move = 1 1.39084e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.199 | 10.199 | 10.199 | 0.0 | 88.97 Neigh | 0.48431 | 0.48431 | 0.48431 | 0.0 | 4.22 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 1.98 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.01 Other | | 0.5509 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 209085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209085 -486.22087 -486.22087 -253.0192 -207.92191 554.88153 -1106.0172 -486.22087 0 209100 -486.22296 -486.22296 -2.6497459 183.90806 -133.89836 -57.958942 -486.22296 0 209200 -486.22365 -486.22365 7.2348962 2.7754741 1.1956768 17.733538 -486.22365 0 209300 -486.22365 -486.22365 -0.10484837 0.20644459 -0.33926419 -0.18172551 -486.22365 0 209400 -486.22365 -486.22365 -0.047919115 -0.12105598 -0.11530604 0.092604676 -486.22365 0 209500 -486.22365 -486.22365 -0.044008592 -0.14399832 -0.22693699 0.23890953 -486.22365 0 209600 -486.22365 -486.22365 -0.0056390474 -0.0090195578 -0.0032867019 -0.0046108826 -486.22365 0 209700 -486.22365 -486.22365 -3.8773271e-05 1.4496407e-05 -6.1927084e-05 -6.8889134e-05 -486.22365 0 209800 -486.22365 -486.22365 1.1328491e-07 2.0004162e-07 1.0407705e-08 1.294054e-07 -486.22365 0 209900 -486.22365 -486.22365 2.4875669e-08 1.896071e-08 3.5597638e-08 2.006866e-08 -486.22365 0 210000 -486.22365 -486.22365 -1.7427602e-08 -5.3590224e-08 -9.7593643e-09 1.1066782e-08 -486.22365 0 210038 -486.22365 -486.22365 -1.1541762e-09 1.9747237e-10 -1.4593439e-09 -2.2006571e-09 -486.22365 0 Loop time of 18.5002 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 = -486.220868091 -486.223652649 -486.223652649 Force two-norm initial, final = 1.04018 6.16313e-12 Force max component initial, final = 0.878995 1.74921e-12 Final line search alpha, max atom move = 1 1.74921e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.325 | 16.325 | 16.325 | 0.0 | 88.24 Neigh | 0.46768 | 0.46768 | 0.46768 | 0.0 | 2.53 Comm | 0.63894 | 0.63894 | 0.63894 | 0.0 | 3.45 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.01 Other | | 1.066 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 210038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210038 -486.28982 -486.28982 -142.71209 -409.69797 632.31739 -650.7557 -486.28982 0 210100 -486.29085 -486.29085 4.2402297 -12.262368 21.083545 3.8995119 -486.29085 0 210200 -486.29089 -486.29089 1.9195516 8.0293102 -5.7377225 3.4670671 -486.29089 0 210300 -486.29089 -486.29089 -0.024305713 -0.047340887 -0.12845747 0.10288122 -486.29089 0 210400 -486.29089 -486.29089 0.010725359 0.091334605 -0.047518557 -0.011639971 -486.29089 0 210482 -486.29089 -486.29089 -0.00051725941 -0.00017813637 -0.00027575237 -0.0010978895 -486.29089 0 Loop time of 8.91597 on 1 procs for 444 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.289822937 -486.290886816 -486.290886816 Force two-norm initial, final = 0.810647 1.58263e-06 Force max component initial, final = 0.517105 8.72489e-07 Final line search alpha, max atom move = 1 8.72489e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5319 | 7.5319 | 7.5319 | 0.0 | 84.48 Neigh | 0.55754 | 0.55754 | 0.55754 | 0.0 | 6.25 Comm | 0.19984 | 0.19984 | 0.19984 | 0.0 | 2.24 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.6255 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 210482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210482 -486.31126 -486.31126 -44.554951 -625.48615 681.00099 -189.1797 -486.31126 0 210500 -486.31149 -486.31149 -20.230881 -39.675539 -7.6540683 -13.363035 -486.31149 0 210600 -486.31151 -486.31151 -5.6937884 -8.3246741 -0.98362212 -7.773069 -486.31151 0 210700 -486.31151 -486.31151 -0.30351814 0.1960041 -2.7536981 1.6471396 -486.31151 0 210800 -486.31151 -486.31151 0.084648104 -0.10518397 0.7534936 -0.39436532 -486.31151 0 210900 -486.31151 -486.31151 0.19339685 0.37051509 0.043826897 0.16584856 -486.31151 0 211000 -486.31151 -486.31151 -0.0019948954 -0.0066476571 0.0017159071 -0.0010529363 -486.31151 0 211077 -486.31151 -486.31151 0.00016740608 0.00015916932 0.00020412125 0.00013892767 -486.31151 0 Loop time of 11.5027 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 = -486.311262265 -486.311510963 -486.311510963 Force two-norm initial, final = 0.752372 2.3398e-07 Force max component initial, final = 0.541095 1.62137e-07 Final line search alpha, max atom move = 1 1.62137e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 89.48 Neigh | 0.12512 | 0.12512 | 0.12512 | 0.0 | 1.09 Comm | 0.32535 | 0.32535 | 0.32535 | 0.0 | 2.83 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.01 Other | | 0.7583 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 211077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211077 -486.29015 -486.29015 33.837214 -822.51847 718.64541 205.3847 -486.29015 0 211100 -486.29046 -486.29046 -0.48897409 35.090472 -32.627159 -3.9302354 -486.29046 0 211200 -486.29047 -486.29047 -1.8119006 0.34778205 -6.4724879 0.68900416 -486.29047 0 211300 -486.29047 -486.29047 0.29592316 0.55175599 0.04642183 0.28959167 -486.29047 0 211400 -486.29047 -486.29047 0.071181678 -0.054467333 0.093637449 0.17437492 -486.29047 0 211500 -486.29047 -486.29047 0.00041243608 0.00039329604 0.00044252877 0.00040148343 -486.29047 0 211507 -486.29047 -486.29047 -5.7899834e-06 -4.1996642e-06 2.7562869e-05 -4.0733155e-05 -486.29047 0 Loop time of 8.40773 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.290149585 -486.290470585 -486.290470585 Force two-norm initial, final = 0.885404 5.65972e-08 Force max component initial, final = 0.653522 3.23628e-08 Final line search alpha, max atom move = 1 3.23628e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4821 | 7.4821 | 7.4821 | 0.0 | 88.99 Neigh | 0.26637 | 0.26637 | 0.26637 | 0.0 | 3.17 Comm | 0.25304 | 0.25304 | 0.25304 | 0.0 | 3.01 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.01 Other | | 0.405 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 211507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211507 -486.22566 -486.22566 139.55593 -8.6494178 -193.40018 620.71738 -486.22566 0 211600 -486.22652 -486.22652 -4.4823976 -8.6362334 0.8345982 -5.6455574 -486.22652 0 211700 -486.22653 -486.22653 -0.33556256 -0.38651695 -0.36923865 -0.25093207 -486.22653 0 211800 -486.22653 -486.22653 0.049198153 0.035779511 0.048794025 0.063020922 -486.22653 0 211900 -486.22653 -486.22653 -0.00011548061 -0.0028704923 0.0026811718 -0.00015712127 -486.22653 0 211921 -486.22653 -486.22653 1.1911762e-05 -3.8996831e-05 7.3559457e-05 1.1726601e-06 -486.22653 0 Loop time of 8.31073 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.225663645 -486.226528956 -486.226528956 Force two-norm initial, final = 0.543735 3.98887e-07 Force max component initial, final = 0.493193 7.49899e-08 Final line search alpha, max atom move = 1 7.49899e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2832 | 7.2832 | 7.2832 | 0.0 | 87.64 Neigh | 0.33837 | 0.33837 | 0.33837 | 0.0 | 4.07 Comm | 0.17582 | 0.17582 | 0.17582 | 0.0 | 2.12 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.5122 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 211921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211921 -486.15991 -486.15991 144.81949 -883.16299 666.74408 650.87739 -486.15991 0 212000 -486.16103 -486.16103 11.849546 -1.8118333 19.246197 18.114276 -486.16103 0 212100 -486.16104 -486.16104 0.66761254 2.2329413 0.29759422 -0.52769788 -486.16104 0 212200 -486.16104 -486.16104 0.35053939 0.074415984 0.70648439 0.27071779 -486.16104 0 212300 -486.16104 -486.16104 0.0058618479 0.026157554 -0.010357591 0.00178558 -486.16104 0 212400 -486.16104 -486.16104 -0.00025771813 -0.0011084869 -0.00054837516 0.00088370763 -486.16104 0 212500 -486.16104 -486.16104 -8.466503e-07 1.2148334e-05 2.2761528e-06 -1.6964437e-05 -486.16104 0 212600 -486.16104 -486.16104 1.3562787e-08 -4.4683868e-08 1.1255168e-07 -2.7179451e-08 -486.16104 0 212700 -486.16104 -486.16104 3.1288341e-08 1.0615453e-08 2.238692e-08 6.0862652e-08 -486.16104 0 212789 -486.16104 -486.16104 -3.349544e-09 -2.3672899e-09 -4.3918682e-09 -3.2894739e-09 -486.16104 0 Loop time of 16.8562 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 = -486.159905801 -486.161042406 -486.161042406 Force two-norm initial, final = 1.03561 5.28677e-12 Force max component initial, final = 0.701774 3.48918e-12 Final line search alpha, max atom move = 1 3.48918e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.043 | 15.043 | 15.043 | 0.0 | 89.24 Neigh | 0.30856 | 0.30856 | 0.30856 | 0.0 | 1.83 Comm | 0.37349 | 0.37349 | 0.37349 | 0.0 | 2.22 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.01 Other | | 1.129 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 212789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212789 -486.07538 -486.07538 189.93949 -910.17314 624.33842 855.6532 -486.07538 0 212800 -486.07675 -486.07675 159.43395 287.17566 -31.59822 222.72441 -486.07675 0 212900 -486.0771 -486.0771 -2.4374727 -2.488102 -3.1563687 -1.6679474 -486.0771 0 213000 -486.0771 -486.0771 -0.043269621 0.20691691 0.044002638 -0.38072841 -486.0771 0 213100 -486.0771 -486.0771 0.048325826 0.28992128 -0.01242413 -0.13251968 -486.0771 0 213200 -486.0771 -486.0771 -0.010207727 -0.040586567 0.028314159 -0.018350772 -486.0771 0 213231 -486.0771 -486.0771 0.00099628618 -0.011686951 0.010681288 0.0039945212 -486.0771 0 Loop time of 8.81772 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.075381304 -486.077100896 -486.077100896 Force two-norm initial, final = 1.13288 2.49961e-05 Force max component initial, final = 0.723296 9.29168e-06 Final line search alpha, max atom move = 1 9.29168e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6999 | 7.6999 | 7.6999 | 0.0 | 87.32 Neigh | 0.38786 | 0.38786 | 0.38786 | 0.0 | 4.40 Comm | 0.1899 | 0.1899 | 0.1899 | 0.0 | 2.15 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.5388 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 213231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213231 -485.98416 -485.98416 199.01302 -878.18641 560.28925 914.9362 -485.98416 0 213300 -485.98608 -485.98608 -13.962656 3.3722386 -13.575177 -31.68503 -485.98608 0 213400 -485.98611 -485.98611 1.1083831 3.4632844 -2.2885736 2.1504385 -485.98611 0 213500 -485.98611 -485.98611 0.30198144 -0.25203791 -0.36515294 1.5231352 -485.98611 0 213600 -485.98611 -485.98611 0.0040571571 0.0019801126 -0.014541885 0.024733243 -485.98611 0 213700 -485.98611 -485.98611 0.0028401425 -0.0067673942 0.011748217 0.0035396047 -485.98611 0 213729 -485.98611 -485.98611 -0.0053453561 -0.0054232997 0.014135558 -0.024748327 -485.98611 0 Loop time of 9.94992 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 = -485.984158275 -485.98611434 -485.98611434 Force two-norm initial, final = 1.12884 2.58511e-05 Force max component initial, final = 0.727159 1.96669e-05 Final line search alpha, max atom move = 1 1.96669e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4693 | 8.4693 | 8.4693 | 0.0 | 85.12 Neigh | 0.49228 | 0.49228 | 0.49228 | 0.0 | 4.95 Comm | 0.26492 | 0.26492 | 0.26492 | 0.0 | 2.66 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.01 Other | | 0.722 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 213729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213729 -485.89653 -485.89653 193.63599 -787.63893 482.98581 885.56108 -485.89653 0 213800 -485.89828 -485.89828 20.711411 9.8886241 -3.8237586 56.069366 -485.89828 0 213900 -485.89829 -485.89829 0.40834748 1.4412246 -0.35862644 0.14244425 -485.89829 0 214000 -485.89829 -485.89829 0.14319989 0.46193616 0.39875322 -0.43108971 -485.89829 0 214100 -485.89829 -485.89829 -0.0023638865 -0.0023833899 -6.7146539e-05 -0.004641123 -485.89829 0 214200 -485.89829 -485.89829 1.0659514e-07 8.8737136e-08 -7.5076222e-07 9.818105e-07 -485.89829 0 214300 -485.89829 -485.89829 2.5208098e-09 -1.3776764e-08 -9.0086229e-09 3.0347816e-08 -485.89829 0 214346 -485.89829 -485.89829 -5.5279754e-08 -2.0469092e-08 -4.8127367e-08 -9.7242803e-08 -485.89829 0 Loop time of 12.1258 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 = -485.896533404 -485.898291569 -485.898291569 Force two-norm initial, final = 1.04433 9.11401e-11 Force max component initial, final = 0.703902 7.7287e-11 Final line search alpha, max atom move = 1 7.7287e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 88.89 Neigh | 0.31238 | 0.31238 | 0.31238 | 0.0 | 2.58 Comm | 0.20407 | 0.20407 | 0.20407 | 0.0 | 1.68 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.18 Other | | 0.8086 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 214346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214346 -485.82034 -485.82034 178.89328 -638.02236 386.28647 788.41572 -485.82034 0 214400 -485.8216 -485.8216 -28.602088 -68.016701 -8.9651073 -8.8244553 -485.8216 0 214500 -485.82165 -485.82165 -0.89554926 -0.44998893 -0.95041438 -1.2862445 -485.82165 0 214600 -485.82165 -485.82165 0.0092862009 0.026346221 0.092890719 -0.091378337 -485.82165 0 214700 -485.82165 -485.82165 3.0394804e-07 -6.1186772e-05 -7.038286e-05 0.00013248148 -485.82165 0 214800 -485.82165 -485.82165 7.6404949e-10 9.6370105e-08 -3.7334193e-07 2.7926397e-07 -485.82165 0 214900 -485.82165 -485.82165 -2.8092461e-08 -1.575284e-08 -1.1676545e-08 -5.6847998e-08 -485.82165 0 214991 -485.82165 -485.82165 -9.4328641e-10 1.2251744e-08 -4.5941009e-09 -1.0487502e-08 -485.82165 0 Loop time of 12.7618 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.820341652 -485.821654464 -485.821654464 Force two-norm initial, final = 0.887024 1.45828e-11 Force max component initial, final = 0.626759 9.74282e-12 Final line search alpha, max atom move = 1 9.74282e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.22 | 11.22 | 11.22 | 0.0 | 87.92 Neigh | 0.44612 | 0.44612 | 0.44612 | 0.0 | 3.50 Comm | 0.29235 | 0.29235 | 0.29235 | 0.0 | 2.29 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.01 Other | | 0.8017 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 214991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214991 -485.76158 -485.76158 125.77407 -486.35968 276.49055 587.19135 -485.76158 0 215000 -485.76218 -485.76218 -40.475921 -74.525618 -3.4859665 -43.416178 -485.76218 0 215100 -485.76234 -485.76234 -3.3771003 7.0022242 -5.1719798 -11.961545 -485.76234 0 215200 -485.76234 -485.76234 2.1333765 3.2515961 3.3074183 -0.15888472 -485.76234 0 215300 -485.76234 -485.76234 -1.1125504 -2.4498433 -0.047249723 -0.8405583 -485.76234 0 215400 -485.76234 -485.76234 -0.0003310566 -0.01759616 0.012033814 0.004569176 -485.76234 0 215500 -485.76234 -485.76234 0.011925808 0.042440972 0.012933994 -0.019597543 -485.76234 0 215600 -485.76234 -485.76234 -0.00091104933 -0.0011516314 -0.00055663826 -0.0010248783 -485.76234 0 215639 -485.76234 -485.76234 5.5466784e-05 -0.00011132587 0.00011257796 0.00016514826 -485.76234 0 Loop time of 12.7296 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.761583164 -485.762340621 -485.762340621 Force two-norm initial, final = 0.663929 4.17859e-07 Force max component initial, final = 0.466843 1.31292e-07 Final line search alpha, max atom move = 1 1.31292e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.21 | 11.21 | 11.21 | 0.0 | 88.06 Neigh | 0.44736 | 0.44736 | 0.44736 | 0.0 | 3.51 Comm | 0.3039 | 0.3039 | 0.3039 | 0.0 | 2.39 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.01 Other | | 0.7667 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 215639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215639 -485.72445 -485.72445 99.023803 -276.08542 176.30227 396.85456 -485.72445 0 215700 -485.72476 -485.72476 14.999429 24.209744 5.7843638 15.004179 -485.72476 0 215800 -485.72477 -485.72477 3.7049759 2.6973167 3.4531657 4.9644454 -485.72477 0 215900 -485.72477 -485.72477 2.1967438 -1.7240588 2.7066693 5.6076208 -485.72477 0 216000 -485.72477 -485.72477 1.2418345 -1.8522026 2.6254268 2.9522794 -485.72477 0 216100 -485.72477 -485.72477 0.31882858 0.071825813 0.82127878 0.063381136 -485.72477 0 216200 -485.72477 -485.72477 0.27217925 -0.41896345 -0.13019372 1.3656949 -485.72477 0 216300 -485.72477 -485.72477 0.06774914 0.25044446 -0.11400419 0.06680715 -485.72477 0 216400 -485.72477 -485.72477 0.0082921438 -0.023701752 -0.051490771 0.10006895 -485.72477 0 216500 -485.72477 -485.72477 0.00015253927 0.00015177615 -0.00012273446 0.00042857613 -485.72477 0 216600 -485.72477 -485.72477 2.2744283e-06 -1.0008788e-08 3.3782826e-06 3.455011e-06 -485.72477 0 216700 -485.72477 -485.72477 1.1732093e-07 1.2594502e-07 1.0625321e-07 1.1976457e-07 -485.72477 0 216800 -485.72477 -485.72477 9.6350291e-09 7.3755799e-10 1.6345179e-08 1.182235e-08 -485.72477 0 216873 -485.72477 -485.72477 1.0955189e-09 2.2808055e-09 3.0948528e-09 -2.0891016e-09 -485.72477 0 Loop time of 23.8069 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.724451492 -485.724773653 -485.724773653 Force two-norm initial, final = 0.421592 4.47621e-12 Force max component initial, final = 0.315541 2.46074e-12 Final line search alpha, max atom move = 1 2.46074e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.57 | 21.57 | 21.57 | 0.0 | 90.60 Neigh | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.53 Comm | 0.4916 | 0.4916 | 0.4916 | 0.0 | 2.06 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.0027382 | 0.0027382 | 0.0027382 | 0.0 | 0.01 Other | | 1.617 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 216873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216873 -485.71119 -485.71119 34.968379 -93.043762 58.746534 139.20236 -485.71119 0 216900 -485.71124 -485.71124 8.3591976 7.2289905 12.753709 5.0948937 -485.71124 0 217000 -485.71124 -485.71124 -2.5225813 -2.4083459 -2.6582377 -2.5011603 -485.71124 0 217100 -485.71124 -485.71124 0.055669827 0.70293105 -0.55556089 0.019639317 -485.71124 0 217200 -485.71124 -485.71124 0.17000518 0.059977919 0.23609006 0.21394756 -485.71124 0 217300 -485.71124 -485.71124 0.10697028 0.083051454 0.18566642 0.052192977 -485.71124 0 217400 -485.71124 -485.71124 0.0059473247 0.0031511201 0.0014797698 0.013211084 -485.71124 0 217500 -485.71124 -485.71124 1.5123632e-06 2.6247339e-05 -3.8934916e-05 1.7224666e-05 -485.71124 0 217600 -485.71124 -485.71124 -2.4771038e-05 -4.7654298e-06 0.00013459966 -0.00020414734 -485.71124 0 217700 -485.71124 -485.71124 -9.9339248e-10 -1.9597049e-08 1.0766586e-07 -9.1048988e-08 -485.71124 0 217756 -485.71124 -485.71124 -4.2278364e-09 -7.4291847e-09 -3.9574864e-09 -1.296838e-09 -485.71124 0 Loop time of 16.9119 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.711194537 -485.711244589 -485.711244589 Force two-norm initial, final = 0.146667 1.25216e-11 Force max component initial, final = 0.110687 5.90764e-12 Final line search alpha, max atom move = 1 5.90764e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.326 | 15.326 | 15.326 | 0.0 | 90.62 Neigh | 0.084348 | 0.084348 | 0.084348 | 0.0 | 0.50 Comm | 0.52599 | 0.52599 | 0.52599 | 0.0 | 3.11 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.0019488 | 0.0019488 | 0.0019488 | 0.0 | 0.01 Other | | 0.9732 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 217756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217756 -485.72249 -485.72249 -18.117021 101.12878 -42.912991 -112.56686 -485.72249 0 217800 -485.72252 -485.72252 0.066182144 -14.054844 -2.6770309 16.930421 -485.72252 0 217900 -485.72252 -485.72252 -0.29830992 0.17241588 1.7267619 -2.7941075 -485.72252 0 218000 -485.72252 -485.72252 0.85780082 1.4455367 0.40735005 0.72051575 -485.72252 0 218100 -485.72252 -485.72252 0.26173056 0.3058028 0.078381215 0.40100766 -485.72252 0 218200 -485.72252 -485.72252 -0.00065008208 -0.0021604999 -0.001154443 0.0013646966 -485.72252 0 218300 -485.72252 -485.72252 -1.36647e-05 -5.5589723e-05 7.4317264e-06 7.1638955e-06 -485.72252 0 218400 -485.72252 -485.72252 -1.3728092e-06 -1.9736174e-06 -6.5908132e-07 -1.4857289e-06 -485.72252 0 218500 -485.72252 -485.72252 6.2770063e-07 7.2948823e-07 9.4406872e-07 2.0954494e-07 -485.72252 0 218600 -485.72252 -485.72252 3.4113106e-08 8.0536136e-08 2.9389051e-08 -7.5858687e-09 -485.72252 0 218660 -485.72252 -485.72252 -9.2687446e-09 2.1890851e-08 -6.465606e-09 -4.3231479e-08 -485.72252 0 Loop time of 17.3742 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.722485171 -485.72252321 -485.72252321 Force two-norm initial, final = 0.130049 4.18762e-11 Force max component initial, final = 0.0895098 3.43769e-11 Final line search alpha, max atom move = 1 3.43769e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 89.22 Neigh | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.77 Comm | 0.43901 | 0.43901 | 0.43901 | 0.0 | 2.53 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.042675 | 0.042675 | 0.042675 | 0.0 | 0.25 Other | | 1.257 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 218660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218660 -485.75741 -485.75741 -64.190801 299.8555 -162.59015 -329.83775 -485.75741 0 218700 -485.75766 -485.75766 -40.826993 -82.862255 -27.180079 -12.438645 -485.75766 0 218800 -485.75768 -485.75768 3.6806517 4.0443917 2.0420246 4.9555389 -485.75768 0 218900 -485.75768 -485.75768 -0.21594858 0.10036094 -0.32564663 -0.42256005 -485.75768 0 219000 -485.75768 -485.75768 -0.012897023 -0.017229556 -0.026196738 0.0047352268 -485.75768 0 219100 -485.75768 -485.75768 1.6279266e-06 1.1905935e-05 -1.5216337e-06 -5.5005217e-06 -485.75768 0 219144 -485.75768 -485.75768 -5.8158209e-07 1.9511276e-06 1.8214026e-06 -5.5172764e-06 -485.75768 0 Loop time of 9.62142 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.757409694 -485.757679173 -485.757679173 Force two-norm initial, final = 0.389101 4.88814e-09 Force max component initial, final = 0.262274 4.3873e-09 Final line search alpha, max atom move = 1 4.3873e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.56 | 8.56 | 8.56 | 0.0 | 88.97 Neigh | 0.26601 | 0.26601 | 0.26601 | 0.0 | 2.76 Comm | 0.25798 | 0.25798 | 0.25798 | 0.0 | 2.68 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.01 Other | | 0.5361 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 219144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219144 -485.81389 -485.81389 -129.99464 446.15728 -267.0801 -569.06111 -485.81389 0 219200 -485.81459 -485.81459 -2.2294331 -3.5534963 -1.1380118 -1.9967913 -485.81459 0 219300 -485.81461 -485.81461 -2.5957035 -8.2570254 -2.7575905 3.2275053 -485.81461 0 219400 -485.81461 -485.81461 2.6076213 3.0033558 0.2946473 4.5248608 -485.81461 0 219500 -485.81461 -485.81461 0.93505535 1.9221126 4.7248712 -3.8418178 -485.81461 0 219600 -485.81461 -485.81461 0.0029225509 -0.0057550262 0.025821776 -0.011299097 -485.81461 0 219700 -485.81461 -485.81461 0.00049313273 0.0021327518 -0.0018265939 0.0011732403 -485.81461 0 219800 -485.81461 -485.81461 7.0675391e-05 9.0241662e-05 8.648202e-05 3.530249e-05 -485.81461 0 219900 -485.81461 -485.81461 3.5654515e-07 2.7458293e-06 3.24013e-07 -2.0002069e-06 -485.81461 0 220000 -485.81461 -485.81461 6.9511039e-08 1.9867717e-07 6.214415e-08 -5.2288197e-08 -485.81461 0 220058 -485.81461 -485.81461 -3.1986821e-09 5.7454309e-09 -1.5120761e-08 -2.2071583e-10 -485.81461 0 Loop time of 18.1299 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.813893312 -485.814614918 -485.814614918 Force two-norm initial, final = 0.631468 1.66891e-11 Force max component initial, final = 0.452476 1.20231e-11 Final line search alpha, max atom move = 1 1.20231e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 87.72 Neigh | 0.6333 | 0.6333 | 0.6333 | 0.0 | 3.49 Comm | 0.39639 | 0.39639 | 0.39639 | 0.0 | 2.19 Output | 0.020801 | 0.020801 | 0.020801 | 0.0 | 0.11 Modify | 0.075466 | 0.075466 | 0.075466 | 0.0 | 0.42 Other | | 1.1 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 220058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220058 -485.88814 -485.88814 -150.4091 622.82934 -357.76424 -716.29238 -485.88814 0 220100 -485.88928 -485.88928 -13.424377 -24.130845 -6.6496995 -9.4925852 -485.88928 0 220200 -485.88935 -485.88935 -1.7472726 -4.05509 8.4459355 -9.6326633 -485.88935 0 220300 -485.88936 -485.88936 0.70081641 -0.86268074 0.011251505 2.9538785 -485.88936 0 220400 -485.88936 -485.88936 0.030436373 0.028778542 0.031986387 0.030544189 -485.88936 0 220490 -485.88936 -485.88936 -0.00064177271 -0.0012772573 1.8091138e-05 -0.00066615195 -485.88936 0 Loop time of 8.93717 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.888141906 -485.889355963 -485.889355963 Force two-norm initial, final = 0.830006 1.15028e-06 Force max component initial, final = 0.569498 1.01518e-06 Final line search alpha, max atom move = 1 1.01518e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7866 | 7.7866 | 7.7866 | 0.0 | 87.13 Neigh | 0.52222 | 0.52222 | 0.52222 | 0.0 | 5.84 Comm | 0.13898 | 0.13898 | 0.13898 | 0.0 | 1.56 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.01 Other | | 0.4882 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 220490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220490 -485.97442 -485.97442 -186.89074 744.73992 -458.50287 -846.90927 -485.97442 0 220500 -485.97568 -485.97568 182.45574 588.32559 -45.440983 4.4826018 -485.97568 0 220600 -485.97606 -485.97606 -9.936467 7.9698861 -20.625354 -17.153933 -485.97606 0 220700 -485.97608 -485.97608 -0.64380069 0.69949359 0.027358857 -2.6582545 -485.97608 0 220800 -485.97609 -485.97609 -0.78826822 -1.70457 -0.19038218 -0.46985248 -485.97609 0 220900 -485.97609 -485.97609 -0.0060325492 -0.031444359 0.0062260433 0.0071206679 -485.97609 0 221000 -485.97609 -485.97609 -0.00075197198 -0.0010069176 -0.0008237875 -0.00042521085 -485.97609 0 221100 -485.97609 -485.97609 -9.4226209e-06 -1.6995733e-06 -1.3620371e-05 -1.2947918e-05 -485.97609 0 221200 -485.97609 -485.97609 -2.9754483e-07 -3.3701109e-07 -2.4288292e-07 -3.1274048e-07 -485.97609 0 221300 -485.97609 -485.97609 2.2669596e-08 3.4101802e-08 3.0789923e-08 3.1170612e-09 -485.97609 0 221396 -485.97609 -485.97609 -3.3776639e-09 -4.2345229e-10 -2.2081173e-08 1.2371634e-08 -485.97609 0 Loop time of 18.2455 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.974418049 -485.976085072 -485.976085072 Force two-norm initial, final = 0.993953 2.33774e-11 Force max component initial, final = 0.673281 1.75553e-11 Final line search alpha, max atom move = 1 1.75553e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 85.70 Neigh | 0.61927 | 0.61927 | 0.61927 | 0.0 | 3.39 Comm | 0.55792 | 0.55792 | 0.55792 | 0.0 | 3.06 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 1.43 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221396 -486.06496 -486.06496 -194.52203 828.84014 -532.85755 -879.54866 -486.06496 0 221400 -486.06611 -486.06611 291.39728 302.64947 -54.180616 625.72298 -486.06611 0 221500 -486.0668 -486.0668 -21.250419 -28.136863 -21.338756 -14.275638 -486.0668 0 221600 -486.0668 -486.0668 0.36348503 1.8633557 2.1938842 -2.9667848 -486.0668 0 221700 -486.0668 -486.0668 -0.018543681 -0.019087035 -0.0081369364 -0.028407072 -486.0668 0 221800 -486.0668 -486.0668 -0.00043676527 -0.0078193782 -0.0078254842 0.014334567 -486.0668 0 221900 -486.0668 -486.0668 3.3851719e-08 7.4689743e-07 6.9626872e-09 -6.5230496e-07 -486.0668 0 221905 -486.0668 -486.0668 1.5405633e-07 -5.7234651e-07 3.381474e-07 6.9636809e-07 -486.0668 0 Loop time of 10.3884 on 1 procs for 509 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 = -486.064961355 -486.06680336 -486.06680336 Force two-norm initial, final = 1.07601 7.74993e-10 Force max component initial, final = 0.699146 5.53599e-10 Final line search alpha, max atom move = 1 5.53599e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.918 | 8.918 | 8.918 | 0.0 | 85.85 Neigh | 0.63746 | 0.63746 | 0.63746 | 0.0 | 6.14 Comm | 0.19773 | 0.19773 | 0.19773 | 0.0 | 1.90 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.20 Modify | 0.017358 | 0.017358 | 0.017358 | 0.0 | 0.17 Other | | 0.5973 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221905 -486.14949 -486.14949 -196.42882 857.45187 -594.90724 -851.83109 -486.14949 0 222000 -486.15117 -486.15117 2.0506505 25.088361 12.692543 -31.628953 -486.15117 0 222100 -486.15119 -486.15119 2.0959664 4.7134821 0.45550209 1.1189149 -486.15119 0 222200 -486.15119 -486.15119 0.30671072 -0.32200144 1.0780782 0.16405542 -486.15119 0 222300 -486.15119 -486.15119 -0.022129213 -0.45704828 0.17671017 0.21395047 -486.15119 0 222400 -486.15119 -486.15119 -0.00089616417 -0.00078649374 -0.0011600417 -0.00074195704 -486.15119 0 222500 -486.15119 -486.15119 -1.1560328e-06 1.9708445e-07 -1.1823081e-05 8.1578982e-06 -486.15119 0 222600 -486.15119 -486.15119 -9.2966074e-09 -1.1424607e-08 6.5286118e-09 -2.2993827e-08 -486.15119 0 222607 -486.15119 -486.15119 1.9278684e-09 -5.4991179e-09 9.1119753e-09 2.1707477e-09 -486.15119 0 Loop time of 13.9851 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.149486035 -486.151189649 -486.151189649 Force two-norm initial, final = 1.09318 1.11882e-11 Force max component initial, final = 0.681502 7.24309e-12 Final line search alpha, max atom move = 1 7.24309e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 86.43 Neigh | 0.56171 | 0.56171 | 0.56171 | 0.0 | 4.02 Comm | 0.31391 | 0.31391 | 0.31391 | 0.0 | 2.24 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.01 Other | | 1.021 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 222607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222607 -486.21689 -486.21689 -131.83062 863.65711 -635.90004 -623.24894 -486.21689 0 222700 -486.21799 -486.21799 -2.4234115 0.19297198 -6.0429579 -1.4202486 -486.21799 0 222800 -486.218 -486.218 -0.20290421 -0.38554057 -0.35245117 0.12927912 -486.218 0 222900 -486.218 -486.218 0.27488317 0.20209091 0.16489321 0.45766538 -486.218 0 223000 -486.218 -486.218 -0.013043454 -0.0073437083 -0.018214749 -0.013571904 -486.218 0 223100 -486.218 -486.218 -1.4977405e-06 4.7246185e-06 -2.1307828e-05 1.2089988e-05 -486.218 0 223154 -486.218 -486.218 -4.9862772e-08 -1.9147334e-07 5.4498454e-07 -5.0309952e-07 -486.218 0 Loop time of 10.9625 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.216887442 -486.217998858 -486.217998858 Force two-norm initial, final = 1.00114 2.33716e-09 Force max component initial, final = 0.686355 5.75435e-10 Final line search alpha, max atom move = 1 5.75435e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7532 | 9.7532 | 9.7532 | 0.0 | 88.97 Neigh | 0.29775 | 0.29775 | 0.29775 | 0.0 | 2.72 Comm | 0.30895 | 0.30895 | 0.30895 | 0.0 | 2.82 Output | 0.020543 | 0.020543 | 0.020543 | 0.0 | 0.19 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.01 Other | | 0.5809 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 223154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223154 -486.2548 -486.2548 -87.273489 773.5825 -651.424 -383.97897 -486.2548 0 223200 -486.25529 -486.25529 7.8699879 -16.960078 49.992637 -9.4225945 -486.25529 0 223300 -486.25531 -486.25531 -0.52540127 -0.1118628 -0.48620013 -0.97814088 -486.25531 0 223400 -486.25531 -486.25531 -0.25756509 -0.51861819 0.95856478 -1.2126419 -486.25531 0 223500 -486.25531 -486.25531 -0.039464886 0.34624457 -0.16389528 -0.30074395 -486.25531 0 223600 -486.25531 -486.25531 0.027390218 -0.030405938 0.012804258 0.099772334 -486.25531 0 223700 -486.25531 -486.25531 0.0028030792 0.00038373635 0.0034935706 0.0045319306 -486.25531 0 223800 -486.25531 -486.25531 8.3196206e-05 0.0011963771 0.00039832826 -0.0013451167 -486.25531 0 223900 -486.25531 -486.25531 -3.3367604e-07 -4.0393393e-05 5.2903605e-05 -1.351124e-05 -486.25531 0 224000 -486.25531 -486.25531 3.1292383e-08 7.3726977e-08 -1.3072933e-07 1.508795e-07 -486.25531 0 224100 -486.25531 -486.25531 -3.0866652e-09 -4.1221117e-09 -8.0698986e-09 2.9320147e-09 -486.25531 0 224107 -486.25531 -486.25531 2.9648627e-09 2.1446476e-09 7.4584354e-09 -7.0849491e-10 -486.25531 0 Loop time of 18.7387 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.254797982 -486.255307259 -486.255307259 Force two-norm initial, final = 0.86571 7.00424e-12 Force max component initial, final = 0.614725 5.92815e-12 Final line search alpha, max atom move = 1 5.92815e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 89.64 Neigh | 0.29147 | 0.29147 | 0.29147 | 0.0 | 1.56 Comm | 0.56816 | 0.56816 | 0.56816 | 0.0 | 3.03 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.01 Other | | 1.079 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 224107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224107 -486.25275 -486.25275 10.805117 638.8515 -623.40002 16.963867 -486.25275 0 224200 -486.25291 -486.25291 -0.014297483 -3.622283 5.1753363 -1.5959457 -486.25291 0 224300 -486.25291 -486.25291 0.45743622 -0.57972912 0.83924625 1.1127915 -486.25291 0 224400 -486.25291 -486.25291 0.15907368 0.22327392 0.1643144 0.089632707 -486.25291 0 224500 -486.25291 -486.25291 0.01455414 0.080683053 -0.019497557 -0.017523076 -486.25291 0 224600 -486.25291 -486.25291 0.025617865 0.047387876 0.0087009048 0.020764813 -486.25291 0 224646 -486.25291 -486.25291 -0.0074837347 -0.0093493285 -0.0038381113 -0.0092637642 -486.25291 0 Loop time of 10.4291 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.252750725 -486.252914506 -486.252914506 Force two-norm initial, final = 0.710186 1.25345e-05 Force max component initial, final = 0.507636 7.42714e-06 Final line search alpha, max atom move = 1 7.42714e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.436 | 9.436 | 9.436 | 0.0 | 90.48 Neigh | 0.051565 | 0.051565 | 0.051565 | 0.0 | 0.49 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 1.39 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.01 Other | | 0.7953 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 224646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224646 -486.20387 -486.20387 82.000815 422.08112 -620.40672 444.32804 -486.20387 0 224700 -486.20444 -486.20444 -31.216817 -37.854831 -58.934712 3.139092 -486.20444 0 224800 -486.20446 -486.20446 -2.7910726 -0.64246064 -5.856055 -1.8747023 -486.20446 0 224900 -486.20446 -486.20446 -0.037656232 -0.45774841 1.2971354 -0.9523557 -486.20446 0 225000 -486.20446 -486.20446 -0.00088079793 -0.0071474799 0.003069241 0.0014358451 -486.20446 0 225100 -486.20446 -486.20446 -0.019318398 -0.028784301 -0.027384956 -0.0017859385 -486.20446 0 225200 -486.20446 -486.20446 -0.018419119 -0.0076643116 -0.0060369819 -0.041556063 -486.20446 0 225300 -486.20446 -486.20446 -0.018320278 -0.0061986312 -0.0040577436 -0.044704459 -486.20446 0 225400 -486.20446 -486.20446 -0.00010635862 -0.002823293 -0.0018137796 0.0043179967 -486.20446 0 225500 -486.20446 -486.20446 -9.5291745e-06 1.059799e-05 8.7060227e-06 -4.7891536e-05 -486.20446 0 225600 -486.20446 -486.20446 -3.4453493e-08 -6.8685936e-08 -7.8625942e-08 4.39514e-08 -486.20446 0 225660 -486.20446 -486.20446 9.3229099e-09 2.6028878e-08 3.7978196e-09 -1.857968e-09 -486.20446 0 Loop time of 20.1331 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.203866258 -486.20445932 -486.20445932 Force two-norm initial, final = 0.705306 3.4051e-11 Force max component initial, final = 0.492983 2.06807e-11 Final line search alpha, max atom move = 1 2.06807e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.722 | 17.722 | 17.722 | 0.0 | 88.03 Neigh | 0.57639 | 0.57639 | 0.57639 | 0.0 | 2.86 Comm | 0.62957 | 0.62957 | 0.62957 | 0.0 | 3.13 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.11 Other | | 1.182 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 225660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225660 -486.10681 -486.10681 190.11995 211.50604 -562.82019 921.674 -486.10681 0 225700 -486.10869 -486.10869 -34.2551 -79.468058 12.674365 -35.971608 -486.10869 0 225800 -486.10878 -486.10878 -3.0381211 -7.6682298 0.57505322 -2.0211868 -486.10878 0 225900 -486.10879 -486.10879 5.0909759 9.7772734 2.2136449 3.2820095 -486.10879 0 226000 -486.10879 -486.10879 1.1019401 1.200104 2.4286361 -0.32291979 -486.10879 0 226100 -486.10879 -486.10879 0.25975497 0.16459842 0.078010365 0.53665614 -486.10879 0 226200 -486.10879 -486.10879 0.0029625516 0.0022683986 0.014309983 -0.0076907265 -486.10879 0 226300 -486.10879 -486.10879 -0.0016126145 -0.00064824369 -0.00079068569 -0.003398914 -486.10879 0 226400 -486.10879 -486.10879 1.5700213e-06 -9.0930943e-06 9.1369855e-05 -7.7566696e-05 -486.10879 0 226500 -486.10879 -486.10879 -8.1704702e-08 -1.7949844e-07 -3.5387429e-08 -3.0228236e-08 -486.10879 0 226587 -486.10879 -486.10879 -7.217815e-09 -1.0050041e-08 2.9658674e-10 -1.1899991e-08 -486.10879 0 Loop time of 18.3236 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106806079 -486.108785733 -486.108785733 Force two-norm initial, final = 0.911975 1.28523e-11 Force max component initial, final = 0.732417 9.4552e-12 Final line search alpha, max atom move = 1 9.4552e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.237 | 16.237 | 16.237 | 0.0 | 88.61 Neigh | 0.45514 | 0.45514 | 0.45514 | 0.0 | 2.48 Comm | 0.36789 | 0.36789 | 0.36789 | 0.0 | 2.01 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.01 Other | | 1.261 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 226587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226587 -485.96654 -485.96654 326.60659 -0.62752499 -431.59182 1412.0391 -485.96654 0 226600 -485.97004 -485.97004 -183.03571 36.607792 -133.72762 -451.98732 -485.97004 0 226700 -485.9708 -485.9708 2.6487851 3.4452134 14.414637 -9.913495 -485.9708 0 226800 -485.9708 -485.9708 0.020741897 -0.92304605 0.46938845 0.5158833 -485.9708 0 226900 -485.9708 -485.9708 -0.64826633 -0.230508 -0.079654942 -1.634636 -485.9708 0 227000 -485.9708 -485.9708 0.48191549 0.13792784 0.93477447 0.37304416 -485.9708 0 227085 -485.9708 -485.9708 -0.098244505 -0.12668893 -0.10536467 -0.062679917 -485.9708 0 Loop time of 10.2602 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.966544211 -485.970804893 -485.970804893 Force two-norm initial, final = 1.23369 0.000140902 Force max component initial, final = 1.12221 0.00010071 Final line search alpha, max atom move = 1 0.00010071 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7802 | 8.7802 | 8.7802 | 0.0 | 85.58 Neigh | 0.64476 | 0.64476 | 0.64476 | 0.0 | 6.28 Comm | 0.2101 | 0.2101 | 0.2101 | 0.0 | 2.05 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.6239 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227085 -485.79294 -485.79294 376.94144 -262.35744 -370.11112 1763.2929 -485.79294 0 227100 -485.79836 -485.79836 201.31636 120.91025 290.62364 192.4152 -485.79836 0 227200 -485.7994 -485.7994 -7.1093192 5.9179799 -2.0009495 -25.244988 -485.7994 0 227300 -485.79941 -485.79941 0.37594733 -0.5993764 0.77444978 0.9527686 -485.79941 0 227400 -485.79941 -485.79941 -0.058454775 0.13865624 -0.25873657 -0.055283992 -485.79941 0 227500 -485.79941 -485.79941 -0.015566338 -0.029194471 0.016521803 -0.034026346 -485.79941 0 227600 -485.79941 -485.79941 -0.00073427997 0.00043488345 -0.0032546633 0.00061693994 -485.79941 0 227700 -485.79941 -485.79941 -0.00033337052 -0.00035202002 -0.0002484885 -0.00039960303 -485.79941 0 227800 -485.79941 -485.79941 -1.1479662e-07 -6.5666916e-06 -1.8724256e-05 2.4946558e-05 -485.79941 0 227900 -485.79941 -485.79941 4.1483777e-08 2.3300985e-08 6.7442013e-08 3.3708335e-08 -485.79941 0 227926 -485.79941 -485.79941 1.6477287e-08 -4.8394142e-09 5.6055121e-09 4.8665763e-08 -485.79941 0 Loop time of 16.8648 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 = -485.792935767 -485.799413277 -485.799413277 Force two-norm initial, final = 1.52367 4.57999e-11 Force max component initial, final = 1.40164 3.86764e-11 Final line search alpha, max atom move = 1 3.86764e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.654 | 14.654 | 14.654 | 0.0 | 86.89 Neigh | 0.69598 | 0.69598 | 0.69598 | 0.0 | 4.13 Comm | 0.31462 | 0.31462 | 0.31462 | 0.0 | 1.87 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.01 Other | | 1.198 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 227926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227926 -485.59762 -485.59762 417.63897 -472.53232 -298.96017 2024.4094 -485.59762 0 228000 -485.60567 -485.60567 21.491591 24.613489 32.643638 7.2176446 -485.60567 0 228100 -485.60583 -485.60583 -14.064701 -7.7013046 -20.973455 -13.519344 -485.60583 0 228200 -485.60584 -485.60584 -2.544489 -0.086064834 -0.80117065 -6.7462314 -485.60584 0 228300 -485.60584 -485.60584 0.65158361 4.4000717 3.0056796 -5.4510004 -485.60584 0 228400 -485.60584 -485.60584 -0.31477184 -0.77189426 -0.063297592 -0.10912367 -485.60584 0 228500 -485.60584 -485.60584 -0.0039332233 -0.0056834439 -0.0039547568 -0.0021614692 -485.60584 0 228600 -485.60584 -485.60584 -0.00078901119 -0.0025015186 -0.00069933946 0.00083382446 -485.60584 0 228683 -485.60584 -485.60584 8.4513948e-05 5.2287235e-05 4.219713e-05 0.00015905748 -485.60584 0 Loop time of 15.5211 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.597622971 -485.605839662 -485.605839662 Force two-norm initial, final = 1.75584 1.47499e-07 Force max component initial, final = 1.60957 1.26435e-07 Final line search alpha, max atom move = 1 1.26435e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.451 | 13.451 | 13.451 | 0.0 | 86.66 Neigh | 0.86424 | 0.86424 | 0.86424 | 0.0 | 5.57 Comm | 0.35258 | 0.35258 | 0.35258 | 0.0 | 2.27 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.14 Other | | 0.8307 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 116 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 : 228683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228683 -485.39279 -485.39279 457.81324 -584.72243 -222.16891 2180.3311 -485.39279 0 228700 -485.40045 -485.40045 -178.1023 -515.87277 -210.74803 192.31391 -485.40045 0 228800 -485.40196 -485.40196 0.24953997 39.643449 -4.2684363 -34.626393 -485.40196 0 228900 -485.40196 -485.40196 3.8216168 5.7277638 -3.381552 9.1186386 -485.40196 0 229000 -485.40196 -485.40196 1.2270094 1.2852731 0.82476046 1.5709946 -485.40196 0 229100 -485.40196 -485.40196 -0.04917449 -0.1200938 -0.069747597 0.04231793 -485.40196 0 229200 -485.40196 -485.40196 -0.05791726 -0.03400446 -0.060702695 -0.079044626 -485.40196 0 229300 -485.40196 -485.40196 -7.2471975e-05 0.0001428476 -0.00030559511 -5.4668411e-05 -485.40196 0 229400 -485.40196 -485.40196 -0.0001735706 -0.00019366591 -0.00019824654 -0.00012879933 -485.40196 0 229500 -485.40196 -485.40196 7.7836674e-09 -1.2249288e-08 3.9020379e-08 -3.4200897e-09 -485.40196 0 229519 -485.40196 -485.40196 -3.9155229e-08 -5.4416308e-08 -8.2436153e-08 1.9386773e-08 -485.40196 0 Loop time of 16.8351 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.392791516 -485.401963455 -485.401963455 Force two-norm initial, final = 1.8937 8.34021e-11 Force max component initial, final = 1.73398 6.55771e-11 Final line search alpha, max atom move = 1 6.55771e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 85.56 Neigh | 0.90769 | 0.90769 | 0.90769 | 0.0 | 5.39 Comm | 0.36892 | 0.36892 | 0.36892 | 0.0 | 2.19 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 0.01 Other | | 1.152 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229519 -485.18977 -485.18977 456.62865 -694.44251 -155.4353 2219.7638 -485.18977 0 229600 -485.19884 -485.19884 -19.702057 -130.20734 16.866531 54.234641 -485.19884 0 229700 -485.19894 -485.19894 2.0022944 2.4649305 3.021594 0.52035888 -485.19894 0 229800 -485.19894 -485.19894 -1.1127212 -0.53150428 -1.98078 -0.82587943 -485.19894 0 229900 -485.19894 -485.19894 -0.05367583 0.096563691 -0.089387553 -0.16820363 -485.19894 0 229969 -485.19894 -485.19894 0.00017488666 -0.00045097846 -0.0010108465 0.0019864849 -485.19894 0 Loop time of 9.33295 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.189769324 -485.198943667 -485.198943667 Force two-norm initial, final = 1.94192 5.09652e-06 Force max component initial, final = 1.76585 1.57998e-06 Final line search alpha, max atom move = 1 1.57998e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0554 | 8.0554 | 8.0554 | 0.0 | 86.31 Neigh | 0.58067 | 0.58067 | 0.58067 | 0.0 | 6.22 Comm | 0.19405 | 0.19405 | 0.19405 | 0.0 | 2.08 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.01 Other | | 0.5016 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 229969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229969 -484.99801 -484.99801 420.38104 -729.36843 -122.91153 2113.4231 -484.99801 0 230000 -485.0057 -485.0057 107.26027 144.99601 -33.467573 210.25238 -485.0057 0 230100 -485.00626 -485.00626 -1.8578532 35.287118 -25.034849 -15.825828 -485.00626 0 230200 -485.00626 -485.00626 3.0396137 4.3202998 5.0233189 -0.22477752 -485.00626 0 230300 -485.00627 -485.00627 1.836064 1.4187614 1.7466453 2.3427852 -485.00627 0 230400 -485.00627 -485.00627 -0.65361397 0.10694394 -0.45106434 -1.6167215 -485.00627 0 230500 -485.00627 -485.00627 0.055096075 0.063999835 0.016667275 0.084621114 -485.00627 0 230600 -485.00627 -485.00627 -0.0035178999 -0.0050696478 0.00099362155 -0.0064776734 -485.00627 0 230700 -485.00627 -485.00627 -0.00051489119 -0.0004846197 -0.00054484728 -0.0005152066 -485.00627 0 230766 -485.00627 -485.00627 -1.7897269e-06 -1.1365285e-06 -7.8302165e-07 -3.4496306e-06 -485.00627 0 Loop time of 15.9657 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.998011409 -485.006267884 -485.006267884 Force two-norm initial, final = 1.86425 2.96558e-09 Force max component initial, final = 1.68177 2.7446e-09 Final line search alpha, max atom move = 1 2.7446e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.055 | 14.055 | 14.055 | 0.0 | 88.03 Neigh | 0.71837 | 0.71837 | 0.71837 | 0.0 | 4.50 Comm | 0.3239 | 0.3239 | 0.3239 | 0.0 | 2.03 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.8664 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 230766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230766 -484.82449 -484.82449 382.36005 -705.76974 -87.984344 1940.8342 -484.82449 0 230800 -484.83086 -484.83086 -22.741286 -27.14601 -44.029414 2.9515676 -484.83086 0 230900 -484.83127 -484.83127 2.0299633 19.921615 -0.85180997 -12.979916 -484.83127 0 231000 -484.83127 -484.83127 -0.74218928 -1.682524 -1.1816208 0.63757699 -484.83127 0 231100 -484.83127 -484.83127 -0.14046457 0.42369165 -0.06358219 -0.78150318 -484.83127 0 231200 -484.83127 -484.83127 0.012138242 0.057283609 -0.11301203 0.092143143 -484.83127 0 231300 -484.83127 -484.83127 0.025010814 0.0003635188 0.043942257 0.030726665 -484.83127 0 231400 -484.83127 -484.83127 0.00079347835 0.0047700357 -0.001824346 -0.0005652546 -484.83127 0 231500 -484.83127 -484.83127 3.7247741e-06 2.4139427e-06 5.0891889e-06 3.6711906e-06 -484.83127 0 231600 -484.83127 -484.83127 -2.5435417e-08 5.613086e-08 4.1456141e-08 -1.7389325e-07 -484.83127 0 231653 -484.83127 -484.83127 7.1725906e-08 5.8066508e-08 9.8666551e-08 5.844466e-08 -484.83127 0 Loop time of 17.5345 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.824489464 -484.831268925 -484.831268925 Force two-norm initial, final = 1.71938 1.03571e-10 Force max component initial, final = 1.54489 7.85529e-11 Final line search alpha, max atom move = 1 7.85529e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 87.53 Neigh | 0.60974 | 0.60974 | 0.60974 | 0.0 | 3.48 Comm | 0.54448 | 0.54448 | 0.54448 | 0.0 | 3.11 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.13 Other | | 1.009 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231653 -484.67383 -484.67383 344.97358 -621.11427 -52.978484 1709.0135 -484.67383 0 231700 -484.67875 -484.67875 -39.579876 -5.6707363 14.342302 -127.41119 -484.67875 0 231800 -484.67898 -484.67898 4.3294394 0.86119232 4.7714837 7.3556422 -484.67898 0 231900 -484.67899 -484.67899 0.13039356 -0.56246957 0.082033369 0.87161688 -484.67899 0 232000 -484.67899 -484.67899 0.90538771 1.6406901 1.2670477 -0.19157469 -484.67899 0 232100 -484.67899 -484.67899 -0.65438123 -0.68597981 -0.63061657 -0.64654731 -484.67899 0 232115 -484.67899 -484.67899 -0.020263327 -0.16173955 0.023766213 0.077183353 -484.67899 0 Loop time of 9.31002 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.67382543 -484.678985792 -484.678985792 Force two-norm initial, final = 1.51224 0.000160756 Force max component initial, final = 1.36072 0.000128832 Final line search alpha, max atom move = 1 0.000128832 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0487 | 8.0487 | 8.0487 | 0.0 | 86.45 Neigh | 0.41838 | 0.41838 | 0.41838 | 0.0 | 4.49 Comm | 0.21275 | 0.21275 | 0.21275 | 0.0 | 2.29 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.629 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 232115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232115 -484.5497 -484.5497 285.88518 -526.72902 -33.693863 1418.0784 -484.5497 0 232200 -484.5532 -484.5532 -11.756447 4.0308685 -42.104518 2.8043084 -484.5532 0 232300 -484.55322 -484.55322 2.3061561 2.1565125 1.8911202 2.8708356 -484.55322 0 232400 -484.55322 -484.55322 -0.420913 -0.72634906 -1.1723142 0.63592428 -484.55322 0 232500 -484.55322 -484.55322 -0.57144486 -0.84637457 -0.68155687 -0.18640314 -484.55322 0 232600 -484.55322 -484.55322 -0.0025120762 -0.0030476019 -0.0024284423 -0.0020601846 -484.55322 0 232700 -484.55322 -484.55322 1.2476658e-05 1.0827508e-05 4.6067464e-05 -1.9464999e-05 -484.55322 0 232718 -484.55322 -484.55322 -4.0995004e-05 -2.634997e-05 -2.971243e-05 -6.6922612e-05 -484.55322 0 Loop time of 12.0565 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.549697433 -484.553216345 -484.553216345 Force two-norm initial, final = 1.25713 7.13907e-08 Force max component initial, final = 1.12935 5.32925e-08 Final line search alpha, max atom move = 1 5.32925e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 87.70 Neigh | 0.39875 | 0.39875 | 0.39875 | 0.0 | 3.31 Comm | 0.32636 | 0.32636 | 0.32636 | 0.0 | 2.71 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.35 Other | | 0.7157 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 232718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232718 -484.45468 -484.45468 219.54094 -411.0951 -26.551183 1096.2691 -484.45468 0 232800 -484.45676 -484.45676 2.8388123 7.5327538 3.2872538 -2.3035706 -484.45676 0 232900 -484.45677 -484.45677 -1.1953358 -2.2285914 -0.43903797 -0.91837798 -484.45677 0 233000 -484.45677 -484.45677 -0.056921356 -0.11950343 -0.17492329 0.12366264 -484.45677 0 233100 -484.45677 -484.45677 -0.02368852 -0.0089180935 -0.040163894 -0.021983572 -484.45677 0 233200 -484.45677 -484.45677 -6.557711e-05 -0.00010748482 -0.00013099497 4.1748463e-05 -484.45677 0 233300 -484.45677 -484.45677 1.8587085e-07 1.6112165e-07 1.9193772e-07 2.0455318e-07 -484.45677 0 233324 -484.45677 -484.45677 -1.0658416e-07 -1.2696208e-07 -1.0668972e-08 -1.8212142e-07 -484.45677 0 Loop time of 12.0553 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 = -484.454676112 -484.456766678 -484.456766678 Force two-norm initial, final = 0.972226 1.80689e-10 Force max component initial, final = 0.873247 1.45062e-10 Final line search alpha, max atom move = 1 1.45062e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 87.92 Neigh | 0.42414 | 0.42414 | 0.42414 | 0.0 | 3.52 Comm | 0.39987 | 0.39987 | 0.39987 | 0.0 | 3.32 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.18 Other | | 0.6104 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 233324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233324 -484.39056 -484.39056 140.03781 -287.82694 -21.14535 729.08572 -484.39056 0 233400 -484.39151 -484.39151 18.045441 25.373298 9.6816655 19.081361 -484.39151 0 233500 -484.39152 -484.39152 0.57149396 3.6595435 1.4979721 -3.4430336 -484.39152 0 233600 -484.39152 -484.39152 0.083790877 2.1409244 1.6997543 -3.589306 -484.39152 0 233700 -484.39152 -484.39152 0.016281518 -0.2682613 0.0089030978 0.30820276 -484.39152 0 233800 -484.39152 -484.39152 -0.076119041 -0.079533196 -0.041941264 -0.10688266 -484.39152 0 233900 -484.39152 -484.39152 0.068119128 0.21220326 -0.013015091 0.0051692201 -484.39152 0 233985 -484.39152 -484.39152 -0.023267923 -0.015874305 -0.043101689 -0.010827777 -484.39152 0 Loop time of 13.0128 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 = -484.390561061 -484.391522796 -484.391522796 Force two-norm initial, final = 0.651486 3.84912e-05 Force max component initial, final = 0.580859 3.43419e-05 Final line search alpha, max atom move = 1 3.43419e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.714 | 11.714 | 11.714 | 0.0 | 90.02 Neigh | 0.31587 | 0.31587 | 0.31587 | 0.0 | 2.43 Comm | 0.31426 | 0.31426 | 0.31426 | 0.0 | 2.41 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.01 Other | | 0.6671 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 233985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233985 -484.35845 -484.35845 73.695255 -143.15615 1.6045922 362.63733 -484.35845 0 234000 -484.35866 -484.35866 -6.1382743 11.58671 -6.5889771 -23.412556 -484.35866 0 234100 -484.3587 -484.3587 -1.229073 -2.219606 -2.015271 0.547658 -484.3587 0 234200 -484.3587 -484.3587 0.1532258 0.2723624 0.041305066 0.14600993 -484.3587 0 234300 -484.3587 -484.3587 0.10785946 0.18598075 -0.22953213 0.36712974 -484.3587 0 234400 -484.3587 -484.3587 0.00010579254 0.00081828499 0.00083542052 -0.0013363279 -484.3587 0 234500 -484.3587 -484.3587 3.5021455e-06 -4.3573398e-06 2.8679639e-05 -1.3815863e-05 -484.3587 0 234501 -484.3587 -484.3587 -3.6296557e-07 -4.7312256e-06 -1.0280309e-06 4.6703598e-06 -484.3587 0 Loop time of 10.1372 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.358448952 -484.358702091 -484.358702091 Force two-norm initial, final = 0.325065 8.8818e-09 Force max component initial, final = 0.288945 3.77013e-09 Final line search alpha, max atom move = 1 3.77013e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0385 | 9.0385 | 9.0385 | 0.0 | 89.16 Neigh | 0.24983 | 0.24983 | 0.24983 | 0.0 | 2.46 Comm | 0.18305 | 0.18305 | 0.18305 | 0.0 | 1.81 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.6644 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 234501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234501 -484.3585 -484.3585 16.110713 15.332204 8.4079129 24.592023 -484.3585 0 234600 -484.35852 -484.35852 0.41495253 -1.2227457 1.114911 1.3526923 -484.35852 0 234700 -484.35853 -484.35853 0.15612202 0.074244588 -0.072636122 0.4667576 -484.35853 0 234800 -484.35853 -484.35853 0.039031868 -0.18254365 0.28977529 0.0098639649 -484.35853 0 234833 -484.35853 -484.35853 -0.035829103 -0.050508983 -0.0176349 -0.039343426 -484.35853 0 Loop time of 6.39785 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.358502991 -484.35852559 -484.35852559 Force two-norm initial, final = 0.0360525 9.25162e-05 Force max component initial, final = 0.0195957 4.02474e-05 Final line search alpha, max atom move = 1 4.02474e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7146 | 5.7146 | 5.7146 | 0.0 | 89.32 Neigh | 0.1118 | 0.1118 | 0.1118 | 0.0 | 1.75 Comm | 0.21867 | 0.21867 | 0.21867 | 0.0 | 3.42 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.01 Other | | 0.3519 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 234833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234833 -484.39058 -484.39058 -72.471155 140.11277 2.0839079 -359.61015 -484.39058 0 234900 -484.39082 -484.39082 4.4964501 20.081227 -16.450686 9.8588091 -484.39082 0 235000 -484.39083 -484.39083 1.2019135 -0.79294748 4.2214922 0.17719572 -484.39083 0 235100 -484.39083 -484.39083 1.1434767 2.5572 0.9767578 -0.1035278 -484.39083 0 235200 -484.39083 -484.39083 0.0012822804 -0.038304177 0.02799231 0.014158708 -484.39083 0 235300 -484.39083 -484.39083 0.00038830596 0.0037396209 0.0019728071 -0.0045475101 -484.39083 0 235400 -484.39083 -484.39083 -8.9030037e-08 9.9533764e-08 -1.2679124e-06 9.0128853e-07 -484.39083 0 235486 -484.39083 -484.39083 2.2163634e-08 1.8991296e-08 2.8534327e-08 1.8965281e-08 -484.39083 0 Loop time of 12.9201 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.390583266 -484.390827343 -484.390827343 Force two-norm initial, final = 0.321066 3.70355e-11 Force max component initial, final = 0.286551 2.27364e-11 Final line search alpha, max atom move = 1 2.27364e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 84.18 Neigh | 0.4997 | 0.4997 | 0.4997 | 0.0 | 3.87 Comm | 0.49759 | 0.49759 | 0.49759 | 0.0 | 3.85 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.01 Other | | 1.045 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 235486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235486 -484.45413 -484.45413 -137.9913 282.53179 11.278733 -707.78442 -484.45413 0 235500 -484.45484 -484.45484 73.195401 116.69884 18.349551 84.537808 -484.45484 0 235600 -484.45503 -484.45503 -18.749756 -21.282853 -27.812309 -7.154105 -484.45503 0 235700 -484.45504 -484.45504 -0.19096654 -0.47328061 2.1667665 -2.2663855 -484.45504 0 235800 -484.45504 -484.45504 -1.3351391 -1.1558622 -0.95896338 -1.8905916 -484.45504 0 235900 -484.45504 -484.45504 -0.011596908 -0.0030812487 -0.028859533 -0.002849943 -484.45504 0 236000 -484.45504 -484.45504 -0.00022477327 -0.00049261007 0.00036082287 -0.0005425326 -484.45504 0 236100 -484.45504 -484.45504 -4.3289939e-08 8.3785953e-07 -6.2390046e-07 -3.4382889e-07 -484.45504 0 236139 -484.45504 -484.45504 -9.7181826e-09 7.8717025e-09 -2.6912989e-08 -1.0113261e-08 -484.45504 0 Loop time of 12.9372 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.454126884 -484.455037084 -484.455037084 Force two-norm initial, final = 0.632697 5.34273e-11 Force max component initial, final = 0.563959 2.14426e-11 Final line search alpha, max atom move = 1 2.14426e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.396 | 11.396 | 11.396 | 0.0 | 88.09 Neigh | 0.41713 | 0.41713 | 0.41713 | 0.0 | 3.22 Comm | 0.51436 | 0.51436 | 0.51436 | 0.0 | 3.98 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.01 Other | | 0.6078 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 236139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236139 -484.54836 -484.54836 -212.91264 386.28745 19.554464 -1044.5798 -484.54836 0 236200 -484.55028 -484.55028 17.678385 36.63036 0.57535615 15.829438 -484.55028 0 236300 -484.55035 -484.55035 -3.0303964 -5.0950868 -2.2073137 -1.7887885 -484.55035 0 236400 -484.55035 -484.55035 0.13053903 -0.1111704 0.042249291 0.4605382 -484.55035 0 236500 -484.55035 -484.55035 0.0082248071 0.0029802592 0.013166876 0.0085272861 -484.55035 0 236556 -484.55035 -484.55035 0.0030684559 0.0008511508 0.0049245068 0.0034297102 -484.55035 0 Loop time of 8.42026 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.548361615 -484.550346849 -484.550346849 Force two-norm initial, final = 0.924885 6.03892e-06 Force max component initial, final = 0.832227 3.92295e-06 Final line search alpha, max atom move = 1 3.92295e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.125 | 7.125 | 7.125 | 0.0 | 84.62 Neigh | 0.57179 | 0.57179 | 0.57179 | 0.0 | 6.79 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 2.10 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.25 Other | | 0.5247 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236556 -484.67166 -484.67166 -278.3173 483.2777 29.139263 -1347.3689 -484.67166 0 236600 -484.67478 -484.67478 -58.328169 -110.32396 -47.439997 -17.220546 -484.67478 0 236700 -484.67502 -484.67502 1.0831541 -2.2081374 -1.8712379 7.3288376 -484.67502 0 236800 -484.67502 -484.67502 0.7285559 1.9267626 -1.9445507 2.2034558 -484.67502 0 236900 -484.67502 -484.67502 0.1189811 -0.050480964 0.18106913 0.22635515 -484.67502 0 237000 -484.67502 -484.67502 -0.11091516 -0.2394286 -0.12753806 0.034221166 -484.67502 0 237100 -484.67502 -484.67502 -0.023004246 -0.0044934068 -0.011335304 -0.053184027 -484.67502 0 237143 -484.67502 -484.67502 0.0087880501 0.022636024 0.014271935 -0.010543808 -484.67502 0 Loop time of 11.7002 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 = -484.671658715 -484.675018984 -484.675018984 Force two-norm initial, final = 1.18932 2.5311e-05 Force max component initial, final = 1.07329 1.8025e-05 Final line search alpha, max atom move = 1 1.8025e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.124 | 10.124 | 10.124 | 0.0 | 86.53 Neigh | 0.47457 | 0.47457 | 0.47457 | 0.0 | 4.06 Comm | 0.41196 | 0.41196 | 0.41196 | 0.0 | 3.52 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.01 Other | | 0.6884 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 237143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237143 -484.8216 -484.8216 -328.61872 583.02486 43.751149 -1612.6322 -484.8216 0 237200 -484.82628 -484.82628 -1.4717644 -0.27342841 111.9793 -116.12117 -484.82628 0 237300 -484.8265 -484.8265 2.1381261 -1.836632 30.482799 -22.231788 -484.8265 0 237400 -484.82651 -484.82651 0.31475363 0.24098762 0.9914537 -0.28818041 -484.82651 0 237500 -484.82651 -484.82651 0.00015412084 0.0506902 -0.087895785 0.037667948 -484.82651 0 237600 -484.82651 -484.82651 0.0019323631 0.0047995939 -0.021731663 0.022729158 -484.82651 0 237700 -484.82651 -484.82651 0.00012007179 0.00013963736 0.00016838748 5.2190537e-05 -484.82651 0 237800 -484.82651 -484.82651 4.1148771e-06 3.4500987e-05 2.8072557e-06 -2.4963612e-05 -484.82651 0 237900 -484.82651 -484.82651 -1.4269112e-06 -1.3949093e-06 -1.7411124e-06 -1.144712e-06 -484.82651 0 238000 -484.82651 -484.82651 -9.9869037e-10 -7.3662231e-09 -3.5503191e-09 7.9204711e-09 -484.82651 0 238091 -484.82651 -484.82651 -1.4715188e-09 1.1298209e-09 -4.8757986e-10 -5.0567974e-09 -484.82651 0 Loop time of 18.67 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.821602601 -484.826508106 -484.826508106 Force two-norm initial, final = 1.42502 5.01713e-12 Force max component initial, final = 1.28432 4.02773e-12 Final line search alpha, max atom move = 1 4.02773e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.369 | 16.369 | 16.369 | 0.0 | 87.68 Neigh | 0.53765 | 0.53765 | 0.53765 | 0.0 | 2.88 Comm | 0.5391 | 0.5391 | 0.5391 | 0.0 | 2.89 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.12 Other | | 1.201 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 238091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238091 -484.99453 -484.99453 -381.60341 643.96061 67.209189 -1855.98 -484.99453 0 238100 -484.99909 -484.99909 -505.15191 -43.422364 -845.69383 -626.33953 -484.99909 0 238200 -485.00102 -485.00102 -3.3961558 -3.3522148 19.582166 -26.418418 -485.00102 0 238300 -485.00107 -485.00107 -0.79053907 -2.8408252 -0.71751715 1.1867252 -485.00107 0 238400 -485.00107 -485.00107 -0.5347946 -0.13518641 -0.86061827 -0.60857912 -485.00107 0 238500 -485.00107 -485.00107 0.3851797 1.7847295 -0.48251376 -0.14667669 -485.00107 0 238600 -485.00107 -485.00107 -0.0074319852 0.17609055 0.10458927 -0.30297578 -485.00107 0 238675 -485.00107 -485.00107 -0.00055159001 -0.007127175 0.011179273 -0.0057068684 -485.00107 0 Loop time of 11.8045 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.994532086 -485.001068341 -485.001068341 Force two-norm initial, final = 1.63225 1.54317e-05 Force max component initial, final = 1.47776 8.89923e-06 Final line search alpha, max atom move = 1 8.89923e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 87.81 Neigh | 0.65602 | 0.65602 | 0.65602 | 0.0 | 5.56 Comm | 0.13167 | 0.13167 | 0.13167 | 0.0 | 1.12 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.18 Other | | 0.6299 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 87 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 : 238675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238675 -485.18596 -485.18596 -391.96271 681.25473 109.08142 -1966.2243 -485.18596 0 238700 -485.19255 -485.19255 -51.321971 -30.220223 135.82143 -259.56712 -485.19255 0 238800 -485.19367 -485.19367 -21.335123 -27.837136 -35.30605 -0.86218288 -485.19367 0 238900 -485.19369 -485.19369 1.747177 1.6269123 3.267062 0.34755681 -485.19369 0 239000 -485.19369 -485.19369 0.011328133 1.6494783 -0.34707967 -1.2684142 -485.19369 0 239100 -485.19369 -485.19369 -0.0018163798 -0.02945341 -0.014625369 0.03862964 -485.19369 0 239200 -485.19369 -485.19369 -0.040940421 -0.16565648 -0.02746065 0.070295867 -485.19369 0 239300 -485.19369 -485.19369 -0.00076887295 -0.003329208 0.0064481238 -0.0054255346 -485.19369 0 239309 -485.19369 -485.19369 0.00027249334 0.00026312044 -0.00089747532 0.0014518349 -485.19369 0 Loop time of 12.9649 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.185961472 -485.193691657 -485.193691657 Force two-norm initial, final = 1.73383 2.47791e-06 Force max component initial, final = 1.56509 1.15584e-06 Final line search alpha, max atom move = 1 1.15584e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 85.11 Neigh | 0.81545 | 0.81545 | 0.81545 | 0.0 | 6.29 Comm | 0.42807 | 0.42807 | 0.42807 | 0.0 | 3.30 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.01 Other | | 0.6857 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 112 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 : 239309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239309 -485.38843 -485.38843 -434.58984 618.46394 147.82056 -2070.054 -485.38843 0 239400 -485.39687 -485.39687 22.132707 -15.466247 69.814763 12.049604 -485.39687 0 239500 -485.39708 -485.39708 0.23409196 1.2309471 -0.79815741 0.26948615 -485.39708 0 239600 -485.39708 -485.39708 0.42562609 -1.1699138 0.42558439 2.0212077 -485.39708 0 239700 -485.39708 -485.39708 0.033591635 -0.061711319 0.10745973 0.055026494 -485.39708 0 239800 -485.39708 -485.39708 -0.00031801593 -0.0038484813 -0.0013965005 0.0042909339 -485.39708 0 239877 -485.39708 -485.39708 0.00020300721 -0.0024753024 0.003694366 -0.00061004194 -485.39708 0 Loop time of 11.8039 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.388431183 -485.397079228 -485.397079228 Force two-norm initial, final = 1.80289 3.58988e-06 Force max component initial, final = 1.64726 2.93909e-06 Final line search alpha, max atom move = 1 2.93909e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7387 | 9.7387 | 9.7387 | 0.0 | 82.50 Neigh | 0.91403 | 0.91403 | 0.91403 | 0.0 | 7.74 Comm | 0.39922 | 0.39922 | 0.39922 | 0.0 | 3.38 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.18 Other | | 0.7302 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 118 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 : 239877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239877 -485.59309 -485.59309 -429.41708 540.10822 202.49723 -2030.8567 -485.59309 0 239900 -485.60073 -485.60073 46.829338 33.622686 -28.186631 135.05196 -485.60073 0 240000 -485.60176 -485.60176 -3.6796497 -10.361028 -0.80846859 0.13054713 -485.60176 0 240100 -485.60176 -485.60176 -1.4332654 -2.3502857 -1.2804724 -0.66903797 -485.60176 0 240200 -485.60176 -485.60176 0.19918169 0.42862924 0.025866958 0.14304887 -485.60176 0 240300 -485.60176 -485.60176 -0.017088569 -0.033402365 -0.024749242 0.0068858992 -485.60176 0 240400 -485.60176 -485.60176 -1.8226875e-05 -0.00014459744 8.5799885e-06 8.1336831e-05 -485.60176 0 240500 -485.60176 -485.60176 -5.7604876e-06 -6.0883551e-06 -6.5829057e-06 -4.6102019e-06 -485.60176 0 240600 -485.60176 -485.60176 -2.687205e-08 -2.6247573e-08 -2.5264425e-08 -2.9104151e-08 -485.60176 0 240693 -485.60176 -485.60176 3.6785074e-09 -8.2856072e-09 6.2615061e-09 1.3059623e-08 -485.60176 0 Loop time of 16.1284 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.593092447 -485.60176482 -485.60176482 Force two-norm initial, final = 1.76121 1.38699e-11 Force max component initial, final = 1.61558 1.03913e-11 Final line search alpha, max atom move = 1 1.03913e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 85.60 Neigh | 0.56083 | 0.56083 | 0.56083 | 0.0 | 3.48 Comm | 0.58162 | 0.58162 | 0.58162 | 0.0 | 3.61 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.018124 | 0.018124 | 0.018124 | 0.0 | 0.11 Other | | 1.161 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 240693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240693 -485.78901 -485.78901 -411.43801 425.25914 267.45541 -1927.0286 -485.78901 0 240700 -485.79415 -485.79415 310.61924 221.44598 119.09146 591.32028 -485.79415 0 240800 -485.7969 -485.7969 -5.0073862 -13.86245 6.7057729 -7.8654818 -485.7969 0 240900 -485.79692 -485.79692 1.6648762 -0.11320837 5.0260596 0.081777263 -485.79692 0 241000 -485.79692 -485.79692 -2.0419512 -1.9454552 1.4036168 -5.5840153 -485.79692 0 241100 -485.79692 -485.79692 -0.20222906 -0.2110009 -0.15523781 -0.24044848 -485.79692 0 241200 -485.79692 -485.79692 -0.020848045 -0.038371414 0.077060089 -0.10123281 -485.79692 0 241300 -485.79692 -485.79692 -0.0010683001 -0.0010143831 -0.00065070338 -0.0015398138 -485.79692 0 241400 -485.79692 -485.79692 -7.5959373e-05 -6.3045978e-05 -8.9085656e-05 -7.5746485e-05 -485.79692 0 241500 -485.79692 -485.79692 -2.4915347e-09 -4.1550094e-08 2.1992872e-08 1.2082619e-08 -485.79692 0 241600 -485.79692 -485.79692 1.893334e-08 8.5691509e-09 5.4083817e-08 -5.852948e-09 -485.79692 0 241675 -485.79692 -485.79692 7.703903e-09 5.8432876e-09 1.4220736e-08 3.0476851e-09 -485.79692 0 Loop time of 19.3942 on 1 procs for 982 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.789009221 -485.796922861 -485.796922861 Force two-norm initial, final = 1.66187 1.49427e-11 Force max component initial, final = 1.53254 1.13064e-11 Final line search alpha, max atom move = 1 1.13064e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.878 | 16.878 | 16.878 | 0.0 | 87.02 Neigh | 0.76932 | 0.76932 | 0.76932 | 0.0 | 3.97 Comm | 0.54205 | 0.54205 | 0.54205 | 0.0 | 2.79 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.09 Other | | 1.186 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 241675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241675 -485.96407 -485.96407 -353.68482 263.73309 349.35393 -1674.1415 -485.96407 0 241700 -485.96944 -485.96944 -100.18095 -186.28776 -278.60695 164.35186 -485.96944 0 241800 -485.97022 -485.97022 30.321222 17.690832 -4.4190143 77.691847 -485.97022 0 241900 -485.97028 -485.97028 8.235791 5.4072145 9.7931697 9.5069888 -485.97028 0 242000 -485.97029 -485.97029 5.1391711 2.063888 3.6157177 9.7379077 -485.97029 0 242100 -485.97029 -485.97029 0.71639719 1.3457241 0.095522148 0.70794533 -485.97029 0 242200 -485.97029 -485.97029 0.097362128 0.23931442 0.09337333 -0.040601369 -485.97029 0 242300 -485.97029 -485.97029 -0.076897506 0.032054127 -0.13742242 -0.12532422 -485.97029 0 242400 -485.97029 -485.97029 -0.059975581 -0.34660585 0.25914407 -0.092464966 -485.97029 0 242500 -485.97029 -485.97029 -0.00043809518 0.0011059066 -0.0016308903 -0.00078930184 -485.97029 0 242536 -485.97029 -485.97029 0.00043500969 0.0015858051 0.00032930417 -0.0006100802 -485.97029 0 Loop time of 18.4252 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.964072269 -485.970288174 -485.970288174 Force two-norm initial, final = 1.44639 1.38786e-06 Force max component initial, final = 1.33106 1.26034e-06 Final line search alpha, max atom move = 1 1.26034e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.135 | 15.135 | 15.135 | 0.0 | 82.14 Neigh | 1.9225 | 1.9225 | 1.9225 | 0.0 | 10.43 Comm | 0.42717 | 0.42717 | 0.42717 | 0.0 | 2.32 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.01 Other | | 0.9384 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 251 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242536 -486.106 -486.106 -305.599 25.134871 420.67883 -1362.6107 -486.106 0 242600 -486.11003 -486.11003 -14.024914 -29.638271 2.1851286 -14.621598 -486.11003 0 242700 -486.11015 -486.11015 -3.9264869 -4.2793963 -1.6057257 -5.8943387 -486.11015 0 242800 -486.11015 -486.11015 -0.71067142 -1.6459918 1.8176807 -2.3037031 -486.11015 0 242900 -486.11015 -486.11015 -1.0537012 -0.88534611 -0.68227242 -1.593485 -486.11015 0 243000 -486.11015 -486.11015 0.027819788 0.0045087482 -0.066030932 0.14498155 -486.11015 0 243100 -486.11015 -486.11015 0.055069553 0.041983933 0.050830244 0.072394482 -486.11015 0 243200 -486.11015 -486.11015 0.0044572383 0.018035833 0.0010603077 -0.0057244258 -486.11015 0 243300 -486.11015 -486.11015 2.925607e-08 4.653649e-07 6.9806871e-07 -1.0756654e-06 -486.11015 0 243400 -486.11015 -486.11015 -7.7358511e-09 -2.5780489e-08 8.4039341e-09 -5.8309985e-09 -486.11015 0 243467 -486.11015 -486.11015 4.9025827e-09 9.6947165e-10 9.7202622e-09 4.0180144e-09 -486.11015 0 Loop time of 18.2637 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106002861 -486.110149401 -486.110149401 Force two-norm initial, final = 1.19016 1.00276e-11 Force max component initial, final = 1.08313 7.72419e-12 Final line search alpha, max atom move = 1 7.72419e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 87.83 Neigh | 0.69856 | 0.69856 | 0.69856 | 0.0 | 3.82 Comm | 0.43602 | 0.43602 | 0.43602 | 0.0 | 2.39 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.022416 | 0.022416 | 0.022416 | 0.0 | 0.12 Other | | 1.066 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 243467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243467 -486.20527 -486.20527 -211.45902 -211.34814 524.09525 -947.12417 -486.20527 0 243500 -486.20711 -486.20711 4.066286 9.448742 -1.8014617 4.5515778 -486.20711 0 243600 -486.2073 -486.2073 -8.3957609 3.3693343 -26.681823 -1.8747945 -486.2073 0 243700 -486.20731 -486.20731 1.4560711 3.353423 -0.32211383 1.3369041 -486.20731 0 243800 -486.20731 -486.20731 0.60684823 1.0585015 0.34800635 0.41403682 -486.20731 0 243900 -486.20731 -486.20731 -0.012727225 0.23172216 -0.16411202 -0.10579181 -486.20731 0 243978 -486.20731 -486.20731 0.022464449 0.032591221 0.044286795 -0.0094846674 -486.20731 0 Loop time of 10.3682 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.205265303 -486.207310747 -486.207310747 Force two-norm initial, final = 0.912432 4.98661e-05 Force max component initial, final = 0.752716 3.51856e-05 Final line search alpha, max atom move = 1 3.51856e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1096 | 9.1096 | 9.1096 | 0.0 | 87.86 Neigh | 0.59448 | 0.59448 | 0.59448 | 0.0 | 5.73 Comm | 0.16617 | 0.16617 | 0.16617 | 0.0 | 1.60 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.017471 | 0.017471 | 0.017471 | 0.0 | 0.17 Other | | 0.4801 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 243978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243978 -486.25665 -486.25665 -95.994918 -402.8469 586.25803 -471.39589 -486.25665 0 244000 -486.25719 -486.25719 -7.3030352 -28.169022 -36.147996 42.407913 -486.25719 0 244100 -486.25726 -486.25726 0.54455555 0.69506063 3.3786025 -2.4399964 -486.25726 0 244200 -486.25726 -486.25726 -1.6677121 2.3939822 -6.7568505 -0.6402682 -486.25726 0 244300 -486.25726 -486.25726 0.22829101 -0.61062564 0.45600246 0.8394962 -486.25726 0 244400 -486.25726 -486.25726 0.10166715 0.20359861 0.31516679 -0.21376393 -486.25726 0 244461 -486.25726 -486.25726 -0.0083461709 -0.015406648 -0.011953895 0.002322031 -486.25726 0 Loop time of 9.70135 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.25664861 -486.257263125 -486.257263125 Force two-norm initial, final = 0.690947 2.00876e-05 Force max component initial, final = 0.465863 1.2244e-05 Final line search alpha, max atom move = 1 1.2244e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3913 | 8.3913 | 8.3913 | 0.0 | 86.50 Neigh | 0.39046 | 0.39046 | 0.39046 | 0.0 | 4.02 Comm | 0.21965 | 0.21965 | 0.21965 | 0.0 | 2.26 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.22 Other | | 0.6783 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 244461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244461 -486.26117 -486.26117 -27.316898 -638.56025 607.59372 -50.984162 -486.26117 0 244500 -486.26133 -486.26133 2.2854851 2.9363598 1.6505704 2.2695252 -486.26133 0 244600 -486.26133 -486.26133 -1.8706311 0.52257119 -5.0064098 -1.1280545 -486.26133 0 244700 -486.26133 -486.26133 -0.14624897 0.022987655 -0.31545582 -0.14627876 -486.26133 0 244800 -486.26133 -486.26133 -0.43663906 0.2607722 -0.70561515 -0.86507424 -486.26133 0 244897 -486.26133 -486.26133 -0.013985801 -0.011888752 -0.020723764 -0.0093448868 -486.26133 0 Loop time of 8.29867 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.261166252 -486.261333426 -486.261333426 Force two-norm initial, final = 0.702414 2.6267e-05 Force max component initial, final = 0.507397 1.64626e-05 Final line search alpha, max atom move = 1 1.64626e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5774 | 7.5774 | 7.5774 | 0.0 | 91.31 Neigh | 0.04739 | 0.04739 | 0.04739 | 0.0 | 0.57 Comm | 0.25047 | 0.25047 | 0.25047 | 0.0 | 3.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.01 Other | | 0.4223 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 244897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244897 -486.22494 -486.22494 72.697391 -803.62943 662.86773 358.85387 -486.22494 0 244900 -486.22516 -486.22516 -77.445118 -191.2548 -195.19448 154.11392 -486.22516 0 245000 -486.22543 -486.22543 -5.2602973 -4.9067557 -8.7959685 -2.0781677 -486.22543 0 245100 -486.22543 -486.22543 -2.1268778 -3.8058804 -2.5123611 -0.062391814 -486.22543 0 245200 -486.22543 -486.22543 -0.94368552 -1.3361034 -0.12958326 -1.3653699 -486.22543 0 245300 -486.22543 -486.22543 -0.087877077 0.34319414 0.011597579 -0.61842295 -486.22543 0 245400 -486.22543 -486.22543 -0.031506893 -0.02639669 -0.042164387 -0.025959603 -486.22543 0 245468 -486.22543 -486.22543 0.0093799968 0.0080160453 0.01256874 0.0075552051 -486.22543 0 Loop time of 11.2421 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.224939072 -486.225428664 -486.225428664 Force two-norm initial, final = 0.881394 1.6407e-05 Force max component initial, final = 0.63855 9.98456e-06 Final line search alpha, max atom move = 1 9.98456e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8237 | 9.8237 | 9.8237 | 0.0 | 87.38 Neigh | 0.43468 | 0.43468 | 0.43468 | 0.0 | 3.87 Comm | 0.25337 | 0.25337 | 0.25337 | 0.0 | 2.25 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.01 Other | | 0.7288 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 245468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245468 -486.15271 -486.15271 180.85788 -3.4939861 -196.28479 742.35242 -486.15271 0 245500 -486.15377 -486.15377 -100.81456 -125.87095 -79.708467 -96.864263 -486.15377 0 245600 -486.15385 -486.15385 0.69974189 3.0047489 -1.1223336 0.21681026 -486.15385 0 245700 -486.15385 -486.15385 -0.96080409 -1.3936023 -2.3212476 0.83243759 -486.15385 0 245800 -486.15385 -486.15385 -0.027995365 -0.077999717 -0.25083255 0.24484617 -486.15385 0 245900 -486.15385 -486.15385 -0.0056168505 -0.028338814 0.01266499 -0.001176728 -486.15385 0 245979 -486.15385 -486.15385 5.3811354e-05 2.9529308e-05 1.2768611e-05 0.00011913614 -486.15385 0 Loop time of 10.0996 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 = -486.152710009 -486.153845843 -486.153845843 Force two-norm initial, final = 0.63967 1.14896e-07 Force max component initial, final = 0.589885 9.46588e-08 Final line search alpha, max atom move = 1 9.46588e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6677 | 8.6677 | 8.6677 | 0.0 | 85.82 Neigh | 0.34722 | 0.34722 | 0.34722 | 0.0 | 3.44 Comm | 0.28092 | 0.28092 | 0.28092 | 0.0 | 2.78 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.01 Other | | 0.8024 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 245979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245979 -486.07356 -486.07356 181.29578 -861.2984 595.52005 809.66569 -486.07356 0 246000 -486.07494 -486.07494 -68.07518 88.628853 -41.190038 -251.66436 -486.07494 0 246100 -486.07512 -486.07512 0.78259704 1.7771965 0.65664834 -0.086053683 -486.07512 0 246200 -486.07512 -486.07512 -0.69840684 -1.672517 -0.20278159 -0.21992195 -486.07512 0 246300 -486.07512 -486.07512 0.025958927 0.067484 -0.0074401393 0.01783292 -486.07512 0 246400 -486.07512 -486.07512 0.044356877 0.0097118542 0.087720227 0.035638549 -486.07512 0 246444 -486.07512 -486.07512 5.977144e-05 -8.7456329e-05 -1.4285351e-05 0.000281056 -486.07512 0 Loop time of 9.25202 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.07356282 -486.075120946 -486.075120946 Force two-norm initial, final = 1.07373 6.73208e-07 Force max component initial, final = 0.68447 2.23331e-07 Final line search alpha, max atom move = 1 2.23331e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0473 | 8.0473 | 8.0473 | 0.0 | 86.98 Neigh | 0.37433 | 0.37433 | 0.37433 | 0.0 | 4.05 Comm | 0.17981 | 0.17981 | 0.17981 | 0.0 | 1.94 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.01 Other | | 0.6493 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 246444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246444 -485.97873 -485.97873 200.24161 -899.41067 552.82894 947.30656 -485.97873 0 246500 -485.98075 -485.98075 -106.19752 -140.99154 -142.18025 -35.420772 -485.98075 0 246600 -485.9808 -485.9808 0.22337537 -2.0178391 1.7084816 0.9794836 -485.9808 0 246700 -485.9808 -485.9808 0.49549541 -0.38328382 -1.7288351 3.5986051 -485.9808 0 246800 -485.9808 -485.9808 -0.16717537 -0.3136812 -0.030933047 -0.15691188 -485.9808 0 246900 -485.9808 -485.9808 -0.0020389235 -0.0026510724 -0.00079551252 -0.0026701857 -485.9808 0 247000 -485.9808 -485.9808 -3.4425589e-07 -4.1601027e-06 1.3144399e-06 1.8128951e-06 -485.9808 0 247100 -485.9808 -485.9808 7.7365752e-09 -2.1789403e-09 1.2862304e-08 1.2526362e-08 -485.9808 0 247200 -485.9808 -485.9808 4.2666247e-09 1.5666778e-08 -5.4250867e-09 2.558183e-09 -485.9808 0 247213 -485.9808 -485.9808 3.0438472e-09 2.6697279e-10 5.4822186e-09 3.3823501e-09 -485.9808 0 Loop time of 15.0665 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.978729702 -485.98080322 -485.98080322 Force two-norm initial, final = 1.15609 7.49234e-12 Force max component initial, final = 0.752898 4.35669e-12 Final line search alpha, max atom move = 1 4.35669e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 85.51 Neigh | 0.38086 | 0.38086 | 0.38086 | 0.0 | 2.53 Comm | 0.53469 | 0.53469 | 0.53469 | 0.0 | 3.55 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 1.265 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 247213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247213 -485.8799 -485.8799 223.97501 -846.82554 502.25736 1016.4932 -485.8799 0 247300 -485.88213 -485.88213 -2.6143073 -2.874445 -3.7170024 -1.2514744 -485.88213 0 247400 -485.88214 -485.88214 -0.43431372 -1.8027704 0.27881483 0.2210144 -485.88214 0 247500 -485.88214 -485.88214 0.74620586 0.9962705 0.57562311 0.66672396 -485.88214 0 247600 -485.88214 -485.88214 -0.016698673 -0.022485047 -0.0093864081 -0.018224563 -485.88214 0 247700 -485.88214 -485.88214 -3.7833039e-07 1.138665e-05 1.393093e-05 -2.6452571e-05 -485.88214 0 247774 -485.88214 -485.88214 -7.1953567e-08 -1.0581331e-07 -5.3857392e-08 -5.6190003e-08 -485.88214 0 Loop time of 11.118 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.879902711 -485.882137837 -485.882137837 Force two-norm initial, final = 1.15642 1.31351e-10 Force max component initial, final = 0.807981 8.41452e-11 Final line search alpha, max atom move = 1 8.41452e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.862 | 9.862 | 9.862 | 0.0 | 88.70 Neigh | 0.38344 | 0.38344 | 0.38344 | 0.0 | 3.45 Comm | 0.23294 | 0.23294 | 0.23294 | 0.0 | 2.10 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.01 Other | | 0.6382 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 247774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247774 -485.78685 -485.78685 202.01919 -763.755 425.35601 944.45655 -485.78685 0 247800 -485.78863 -485.78863 -128.02495 -136.73893 -73.740656 -173.59527 -485.78863 0 247900 -485.78878 -485.78878 -1.6006184 -1.2157525 -0.67815687 -2.9079457 -485.78878 0 248000 -485.78878 -485.78878 -1.1311382 -0.45137106 -0.85598318 -2.0860605 -485.78878 0 248100 -485.78878 -485.78878 0.01778367 -0.047236236 -0.19449839 0.29508563 -485.78878 0 248200 -485.78878 -485.78878 0.22624912 0.54505521 -0.94910165 1.0827938 -485.78878 0 248264 -485.78878 -485.78878 0.020458211 -0.10900985 0.049846622 0.12053786 -485.78878 0 Loop time of 9.94501 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.786848893 -485.788780952 -485.788780952 Force two-norm initial, final = 1.05382 0.000136589 Force max component initial, final = 0.75082 9.58143e-05 Final line search alpha, max atom move = 1 9.58143e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6106 | 8.6106 | 8.6106 | 0.0 | 86.58 Neigh | 0.44372 | 0.44372 | 0.44372 | 0.0 | 4.46 Comm | 0.31898 | 0.31898 | 0.31898 | 0.0 | 3.21 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.01 Other | | 0.5704 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 248264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248264 -485.70704 -485.70704 187.333 -616.60687 343.74869 834.85716 -485.70704 0 248300 -485.7084 -485.7084 3.1744891 6.1871938 -0.1422909 3.4785644 -485.7084 0 248400 -485.70848 -485.70848 -6.4611468 -10.397276 -2.5952142 -6.3909498 -485.70848 0 248500 -485.70848 -485.70848 1.1750778 1.4728949 3.4255054 -1.3731667 -485.70848 0 248600 -485.70848 -485.70848 0.44514428 0.95549896 -0.61171364 0.99164752 -485.70848 0 248700 -485.70848 -485.70848 -0.011599394 0.13598902 0.017147674 -0.18793488 -485.70848 0 248800 -485.70848 -485.70848 -0.002115216 0.0018114985 0.00021365815 -0.0083708048 -485.70848 0 248900 -485.70848 -485.70848 -8.7363258e-06 -6.1717887e-05 8.7640537e-05 -5.2131627e-05 -485.70848 0 249000 -485.70848 -485.70848 -4.2879512e-06 -1.1315744e-05 -1.6969967e-05 1.5421857e-05 -485.70848 0 249045 -485.70848 -485.70848 -1.4343766e-07 1.7998114e-08 -5.232503e-07 7.4939192e-08 -485.70848 0 Loop time of 15.2548 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.707042915 -485.708476135 -485.708476135 Force two-norm initial, final = 0.895993 4.23777e-10 Force max component initial, final = 0.663772 4.16019e-10 Final line search alpha, max atom move = 1 4.16019e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.509 | 13.509 | 13.509 | 0.0 | 88.56 Neigh | 0.37783 | 0.37783 | 0.37783 | 0.0 | 2.48 Comm | 0.35582 | 0.35582 | 0.35582 | 0.0 | 2.33 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.01 Other | | 1.01 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 249045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249045 -485.64623 -485.64623 126.49868 -476.27592 240.74605 615.02589 -485.64623 0 249100 -485.64702 -485.64702 -3.1796084 -1.0147624 -24.741658 16.217595 -485.64702 0 249200 -485.64704 -485.64704 2.2065191 0.33783608 5.4963344 0.78538681 -485.64704 0 249300 -485.64704 -485.64704 1.6940293 2.2696512 2.6625491 0.14988754 -485.64704 0 249400 -485.64704 -485.64704 0.29066804 0.55401556 0.15171045 0.16627813 -485.64704 0 249500 -485.64704 -485.64704 -0.0041160081 0.021523273 -0.010836615 -0.023034682 -485.64704 0 249600 -485.64704 -485.64704 -0.00016682687 -0.00047841341 0.00069086298 -0.00071293017 -485.64704 0 249700 -485.64704 -485.64704 -1.2076634e-06 2.5211724e-06 -2.8818133e-07 -5.8559813e-06 -485.64704 0 249800 -485.64704 -485.64704 -3.6576465e-07 -1.1878978e-06 -4.4786323e-07 5.3846711e-07 -485.64704 0 249810 -485.64704 -485.64704 6.1739246e-09 4.331236e-09 4.5208574e-08 -3.1018036e-08 -485.64704 0 Loop time of 15.2147 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.646234296 -485.647044624 -485.647044624 Force two-norm initial, final = 0.668133 2.19304e-10 Force max component initial, final = 0.489046 5.00844e-11 Final line search alpha, max atom move = 1 5.00844e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.306 | 13.306 | 13.306 | 0.0 | 87.46 Neigh | 0.46112 | 0.46112 | 0.46112 | 0.0 | 3.03 Comm | 0.43779 | 0.43779 | 0.43779 | 0.0 | 2.88 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 1.007 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 65 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 : 249810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249810 -485.60827 -485.60827 104.91272 -256.48201 159.82749 411.39269 -485.60827 0 249900 -485.60861 -485.60861 -1.6846484 2.7976028 -5.7906196 -2.0609284 -485.60861 0 250000 -485.60861 -485.60861 2.5763413 3.689513 -0.53300397 4.5725149 -485.60861 0 250100 -485.60861 -485.60861 -1.1888881 -0.27542237 -0.75283127 -2.5384106 -485.60861 0 250200 -485.60861 -485.60861 -0.50508416 -0.058074901 -0.10259313 -1.3545845 -485.60861 0 250300 -485.60861 -485.60861 -0.38042497 -0.60440735 -0.41274109 -0.12412648 -485.60861 0 250400 -485.60861 -485.60861 -0.041987367 -0.04478541 -0.023926716 -0.057249975 -485.60861 0 250500 -485.60861 -485.60861 -0.017236154 -0.011154783 0.010654269 -0.051207947 -485.60861 0 250528 -485.60861 -485.60861 8.6935401e-05 -0.00091702326 0.0043294222 -0.0031515928 -485.60861 0 Loop time of 13.9465 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.608273153 -485.608611957 -485.608611957 Force two-norm initial, final = 0.419317 6.30623e-06 Force max component initial, final = 0.32715 3.44292e-06 Final line search alpha, max atom move = 1 3.44292e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.332 | 12.332 | 12.332 | 0.0 | 88.42 Neigh | 0.26411 | 0.26411 | 0.26411 | 0.0 | 1.89 Comm | 0.35744 | 0.35744 | 0.35744 | 0.0 | 2.56 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.16 Other | | 0.9711 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 250528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250528 -485.59521 -485.59521 46.500627 -76.495943 73.702258 142.29557 -485.59521 0 250600 -485.59526 -485.59526 -3.1263199 -3.8735186 -1.154393 -4.351048 -485.59526 0 250700 -485.59526 -485.59526 -2.9499264 -1.7625124 -3.2173463 -3.8699204 -485.59526 0 250800 -485.59526 -485.59526 -0.23963928 -0.4328606 -0.88813891 0.60208166 -485.59526 0 250900 -485.59526 -485.59526 0.060643271 0.065577218 0.060064235 0.056288359 -485.59526 0 251000 -485.59526 -485.59526 0.010666775 0.0064722672 0.013005502 0.012522555 -485.59526 0 251015 -485.59526 -485.59526 -0.00089374744 0.0018389433 -0.0048159848 0.00029579918 -485.59526 0 Loop time of 9.45451 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.595212469 -485.595264145 -485.595264145 Force two-norm initial, final = 0.147031 6.62582e-06 Force max component initial, final = 0.113164 3.83007e-06 Final line search alpha, max atom move = 1 3.83007e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4399 | 8.4399 | 8.4399 | 0.0 | 89.27 Neigh | 0.077675 | 0.077675 | 0.077675 | 0.0 | 0.82 Comm | 0.15804 | 0.15804 | 0.15804 | 0.0 | 1.67 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.01 Other | | 0.7776 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 251015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251015 -485.60743 -485.60743 -32.351113 92.17036 -62.967177 -126.25652 -485.60743 0 251100 -485.60747 -485.60747 -0.58272536 -0.076357419 -1.8927492 0.22093053 -485.60747 0 251200 -485.60747 -485.60747 -0.26043735 -0.93354082 -1.3247139 1.4769427 -485.60747 0 251300 -485.60747 -485.60747 -0.22666293 -0.0042690639 -0.38380641 -0.29191332 -485.60747 0 251400 -485.60747 -485.60747 -0.012747916 0.10382878 -0.0605398 -0.081532732 -485.60747 0 251500 -485.60747 -485.60747 0.0096316343 0.015630182 0.0049214601 0.0083432604 -485.60747 0 251600 -485.60747 -485.60747 1.366831e-05 0.00013742149 -7.7325255e-05 -1.9091311e-05 -485.60747 0 251700 -485.60747 -485.60747 -1.4561988e-06 -1.8882127e-06 1.296871e-06 -3.7772546e-06 -485.60747 0 251800 -485.60747 -485.60747 -9.6096104e-08 4.0853605e-07 -5.1836763e-07 -1.7845673e-07 -485.60747 0 251900 -485.60747 -485.60747 5.6006203e-10 -3.094825e-10 -2.4183597e-09 4.4080283e-09 -485.60747 0 Loop time of 17.0103 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 = -485.607426815 -485.607472196 -485.607472196 Force two-norm initial, final = 0.139609 7.1314e-12 Force max component initial, final = 0.100412 3.50574e-12 Final line search alpha, max atom move = 1 3.50574e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 91.04 Neigh | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.65 Comm | 0.36786 | 0.36786 | 0.36786 | 0.0 | 2.16 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 0.01 Other | | 1.044 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 251900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251900 -485.64434 -485.64434 -73.017872 286.80955 -151.48557 -354.3776 -485.64434 0 252000 -485.64464 -485.64464 4.2180779 2.0000449 9.2739387 1.38025 -485.64464 0 252100 -485.64464 -485.64464 1.7620158 2.18339 0.98491901 2.1177383 -485.64464 0 252200 -485.64464 -485.64464 0.91639738 1.4339951 0.80962114 0.50557594 -485.64464 0 252300 -485.64464 -485.64464 -0.03174773 0.055813822 -0.016082292 -0.13497472 -485.64464 0 252386 -485.64464 -485.64464 -0.00038098262 0.0039351962 -0.001062545 -0.0040155991 -485.64464 0 Loop time of 9.61029 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.644342158 -485.644642016 -485.644642016 Force two-norm initial, final = 0.395168 5.95059e-06 Force max component initial, final = 0.281831 3.19366e-06 Final line search alpha, max atom move = 1 3.19366e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4535 | 8.4535 | 8.4535 | 0.0 | 87.96 Neigh | 0.23489 | 0.23489 | 0.23489 | 0.0 | 2.44 Comm | 0.22061 | 0.22061 | 0.22061 | 0.0 | 2.30 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.01 Other | | 0.7 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 252386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252386 -485.70379 -485.70379 -132.63791 442.7617 -236.52041 -604.15501 -485.70379 0 252400 -485.70443 -485.70443 80.423958 104.73317 119.02813 17.510576 -485.70443 0 252500 -485.70458 -485.70458 4.6077482 11.083869 7.5624356 -4.8230601 -485.70458 0 252600 -485.70458 -485.70458 -1.2451679 -0.38359404 -1.9982142 -1.3536954 -485.70458 0 252700 -485.70458 -485.70458 -0.0069249574 -0.012110516 0.0035328456 -0.012197201 -485.70458 0 252741 -485.70458 -485.70458 1.459588e-05 0.00052413194 -0.00031090684 -0.00016943745 -485.70458 0 Loop time of 7.46838 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.703786415 -485.704580652 -485.704580652 Force two-norm initial, final = 0.644898 5.44199e-06 Force max component initial, final = 0.480452 1.0195e-06 Final line search alpha, max atom move = 1 1.0195e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1553 | 6.1553 | 6.1553 | 0.0 | 82.42 Neigh | 0.51388 | 0.51388 | 0.51388 | 0.0 | 6.88 Comm | 0.28875 | 0.28875 | 0.28875 | 0.0 | 3.87 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.5095 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 252741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252741 -485.78224 -485.78224 -147.49078 613.52013 -311.0858 -744.90667 -485.78224 0 252800 -485.78353 -485.78353 2.3719848 51.501083 -60.570416 16.185287 -485.78353 0 252900 -485.78357 -485.78357 0.67507143 -2.8367611 2.6362153 2.2257601 -485.78357 0 253000 -485.78357 -485.78357 0.06469159 -0.043302655 -0.66665461 0.90403204 -485.78357 0 253100 -485.78357 -485.78357 0.0012004837 -0.00012633059 0.0031297167 0.00059806502 -485.78357 0 253200 -485.78357 -485.78357 0.00050877181 -0.0023851888 0.0016067053 0.002304799 -485.78357 0 253300 -485.78357 -485.78357 -9.1730602e-08 -8.294856e-08 -1.7756266e-07 -1.4680591e-08 -485.78357 0 253400 -485.78357 -485.78357 1.009448e-07 -2.1447336e-08 1.9019481e-08 3.0526225e-07 -485.78357 0 253446 -485.78357 -485.78357 -2.0786109e-08 -3.1907565e-09 -3.7769866e-08 -2.1397705e-08 -485.78357 0 Loop time of 13.963 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.78223817 -485.783566809 -485.783566809 Force two-norm initial, final = 0.832537 3.97614e-11 Force max component initial, final = 0.592334 3.00344e-11 Final line search alpha, max atom move = 1 3.00344e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 87.42 Neigh | 0.46454 | 0.46454 | 0.46454 | 0.0 | 3.33 Comm | 0.36153 | 0.36153 | 0.36153 | 0.0 | 2.59 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.01 Other | | 0.9289 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 253446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253446 -485.87419 -485.87419 -178.72596 739.40716 -390.79802 -884.78701 -485.87419 0 253500 -485.87596 -485.87596 6.5723836 52.987762 -54.374301 21.10369 -485.87596 0 253600 -485.87601 -485.87601 1.5741687 2.1980001 3.8981843 -1.3736782 -485.87601 0 253700 -485.87601 -485.87601 0.54692102 -0.81690589 0.19848805 2.2591809 -485.87601 0 253800 -485.87601 -485.87601 0.14301341 0.17262835 0.085782419 0.17062946 -485.87601 0 253900 -485.87601 -485.87601 0.016136278 0.0052202647 0.011435816 0.031752752 -485.87601 0 254000 -485.87601 -485.87601 0.0015115417 0.00036169051 0.0017423143 0.0024306202 -485.87601 0 254070 -485.87601 -485.87601 0.0037509565 0.0012739788 0.0073996785 0.0025792122 -485.87601 0 Loop time of 12.5904 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.874186745 -485.876013526 -485.876013526 Force two-norm initial, final = 0.997663 6.34107e-06 Force max component initial, final = 0.703493 5.88372e-06 Final line search alpha, max atom move = 1 5.88372e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.049 | 11.049 | 11.049 | 0.0 | 87.76 Neigh | 0.60355 | 0.60355 | 0.60355 | 0.0 | 4.79 Comm | 0.2965 | 0.2965 | 0.2965 | 0.0 | 2.35 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.01 Other | | 0.6396 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 254070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254070 -485.97216 -485.97216 -218.24688 803.72461 -490.65951 -967.80573 -485.97216 0 254100 -485.97416 -485.97416 31.00912 -21.067057 29.551215 84.543203 -485.97416 0 254200 -485.97433 -485.97433 -2.6456058 -1.6155027 -1.7499144 -4.5714002 -485.97433 0 254300 -485.97433 -485.97433 1.6983015 -0.39592765 1.5323434 3.9584886 -485.97433 0 254400 -485.97433 -485.97433 0.15567999 0.49556116 0.0025003881 -0.031021581 -485.97433 0 254500 -485.97433 -485.97433 -0.055128784 -0.062983616 -0.065278294 -0.037124442 -485.97433 0 254600 -485.97433 -485.97433 -4.0471885e-06 0.00030235471 0.00023492066 -0.00054941694 -485.97433 0 254616 -485.97433 -485.97433 -7.3129594e-05 -7.1576829e-05 -4.666105e-05 -0.0001011509 -485.97433 0 Loop time of 10.8765 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 = -485.972155602 -485.974329467 -485.974329467 Force two-norm initial, final = 1.10381 1.21573e-07 Force max component initial, final = 0.769414 8.04248e-08 Final line search alpha, max atom move = 1 8.04248e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5746 | 9.5746 | 9.5746 | 0.0 | 88.03 Neigh | 0.40422 | 0.40422 | 0.40422 | 0.0 | 3.72 Comm | 0.20606 | 0.20606 | 0.20606 | 0.0 | 1.89 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.20 Other | | 0.6698 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254616 -486.06658 -486.06658 -208.7578 844.89532 -546.37539 -924.79333 -486.06658 0 254700 -486.06859 -486.06859 -9.6410952 -43.965794 4.5362607 10.506248 -486.06859 0 254800 -486.06862 -486.06862 0.17038418 2.518112 -1.5743884 -0.4325711 -486.06862 0 254900 -486.06862 -486.06862 0.40525087 0.76825367 -0.10165928 0.54915821 -486.06862 0 255000 -486.06862 -486.06862 -0.10369554 -0.23696497 -0.16221293 0.088091285 -486.06862 0 255087 -486.06862 -486.06862 0.0348573 0.029293864 0.0381146 0.037163435 -486.06862 0 Loop time of 9.77485 on 1 procs for 471 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 = -486.066584736 -486.068620405 -486.068620405 Force two-norm initial, final = 1.11393 4.87113e-05 Force max component initial, final = 0.735116 3.03e-05 Final line search alpha, max atom move = 1 3.03e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4859 | 8.4859 | 8.4859 | 0.0 | 86.81 Neigh | 0.48978 | 0.48978 | 0.48978 | 0.0 | 5.01 Comm | 0.32673 | 0.32673 | 0.32673 | 0.0 | 3.34 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.021445 | 0.021445 | 0.021445 | 0.0 | 0.22 Other | | 0.4508 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 84 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 : 255087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255087 -486.14627 -486.14627 -169.16981 836.06133 -570.21934 -773.35142 -486.14627 0 255100 -486.14748 -486.14748 -16.908209 9.4739107 39.120666 -99.319204 -486.14748 0 255200 -486.14776 -486.14776 -30.143382 -51.166608 -13.147698 -26.115839 -486.14776 0 255300 -486.14776 -486.14776 0.06222169 5.5752165 -2.6302044 -2.758347 -486.14776 0 255400 -486.14776 -486.14776 0.21888184 -0.071430426 0.68049155 0.047584397 -486.14776 0 255464 -486.14776 -486.14776 0.0047633623 0.0044711285 0.000371882 0.0094470765 -486.14776 0 Loop time of 7.87311 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.146265507 -486.147764684 -486.147764684 Force two-norm initial, final = 1.0333 3.4087e-05 Force max component initial, final = 0.664497 8.16929e-06 Final line search alpha, max atom move = 1 8.16929e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6182 | 6.6182 | 6.6182 | 0.0 | 84.06 Neigh | 0.50419 | 0.50419 | 0.50419 | 0.0 | 6.40 Comm | 0.2157 | 0.2157 | 0.2157 | 0.0 | 2.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.01 Other | | 0.534 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255464 -486.19884 -486.19884 -120.83774 748.06766 -583.75267 -526.82821 -486.19884 0 255500 -486.19956 -486.19956 -12.148179 -3.0591291 -23.291228 -10.094181 -486.19956 0 255600 -486.19961 -486.19961 -2.5535337 -1.264534 -1.9376176 -4.4584495 -486.19961 0 255700 -486.19961 -486.19961 0.8280829 1.1669217 -0.88315187 2.2004789 -486.19961 0 255800 -486.19961 -486.19961 0.18476099 0.19959278 0.34664525 0.0080449356 -486.19961 0 255900 -486.19961 -486.19961 -0.0053373667 -0.0073108668 -0.0029970353 -0.0057041979 -486.19961 0 256000 -486.19961 -486.19961 -1.3244486e-06 -3.0172258e-05 6.3799844e-06 1.9818927e-05 -486.19961 0 256100 -486.19961 -486.19961 -6.3041094e-08 -3.0198025e-08 -9.3370761e-08 -6.5554496e-08 -486.19961 0 256140 -486.19961 -486.19961 -5.9975352e-09 -2.1082485e-09 7.9060607e-10 -1.6674963e-08 -486.19961 0 Loop time of 13.4611 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 = -486.198836888 -486.199608618 -486.199608618 Force two-norm initial, final = 0.87378 1.93522e-11 Force max component initial, final = 0.594501 1.32528e-11 Final line search alpha, max atom move = 1 1.32528e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.851 | 11.851 | 11.851 | 0.0 | 88.04 Neigh | 0.52579 | 0.52579 | 0.52579 | 0.0 | 3.91 Comm | 0.41255 | 0.41255 | 0.41255 | 0.0 | 3.06 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.01 Other | | 0.6697 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 256140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256140 -486.21342 -486.21342 -35.192854 619.96446 -568.92642 -156.61661 -486.21342 0 256200 -486.21361 -486.21361 6.6626794 6.5886447 9.8298124 3.5695811 -486.21361 0 256300 -486.21361 -486.21361 -1.2237358 -2.0978169 1.8090979 -3.3824884 -486.21361 0 256400 -486.21362 -486.21362 -0.32424644 -1.8890261 1.5242447 -0.60795795 -486.21362 0 256500 -486.21362 -486.21362 0.12077877 0.50399059 0.25838324 -0.40003752 -486.21362 0 256600 -486.21362 -486.21362 0.0012782724 0.0041791582 -0.0089220581 0.008577717 -486.21362 0 256635 -486.21362 -486.21362 -0.00046377207 -0.00023348744 -0.0007075441 -0.00045028466 -486.21362 0 Loop time of 9.68257 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.213418271 -486.213615626 -486.213615626 Force two-norm initial, final = 0.681968 1.05932e-06 Force max component initial, final = 0.492661 5.62379e-07 Final line search alpha, max atom move = 1 5.62379e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6966 | 8.6966 | 8.6966 | 0.0 | 89.82 Neigh | 0.14854 | 0.14854 | 0.14854 | 0.0 | 1.53 Comm | 0.17452 | 0.17452 | 0.17452 | 0.0 | 1.80 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.01 Other | | 0.6616 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 256635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256635 -486.18225 -486.18225 81.979258 424.74788 -488.35375 309.54365 -486.18225 0 256700 -486.18255 -486.18255 -2.6944015 -1.783943 -4.5020984 -1.797163 -486.18255 0 256800 -486.18256 -486.18256 -0.10655295 0.12182495 -1.1357611 0.69427733 -486.18256 0 256900 -486.18256 -486.18256 -0.71274175 -0.58614343 -1.3718837 -0.18019813 -486.18256 0 257000 -486.18256 -486.18256 -0.0030024585 -0.0051235514 -0.0018406632 -0.0020431608 -486.18256 0 257100 -486.18256 -486.18256 1.0982248e-07 -1.8212199e-06 -6.1327667e-06 8.2834541e-06 -486.18256 0 257200 -486.18256 -486.18256 -5.8584177e-08 -6.949922e-08 -5.8771934e-08 -4.7481376e-08 -486.18256 0 257284 -486.18256 -486.18256 2.6044028e-08 3.7224288e-09 5.2815451e-08 2.1594205e-08 -486.18256 0 Loop time of 12.857 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 = -486.182252636 -486.182563409 -486.182563409 Force two-norm initial, final = 0.577187 4.56325e-11 Force max component initial, final = 0.388067 4.19795e-11 Final line search alpha, max atom move = 1 4.19795e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 87.92 Neigh | 0.29856 | 0.29856 | 0.29856 | 0.0 | 2.32 Comm | 0.37294 | 0.37294 | 0.37294 | 0.0 | 2.90 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.17 Other | | 0.8595 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 257284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257284 -486.10278 -486.10278 169.06645 200.28377 -456.44819 763.36376 -486.10278 0 257300 -486.10391 -486.10391 -85.729371 4.26439 -229.29498 -32.157524 -486.10391 0 257400 -486.10414 -486.10414 -2.2897571 -4.5812212 -2.345469 0.057418762 -486.10414 0 257500 -486.10414 -486.10414 -0.36274412 -0.27523581 -0.40373469 -0.40926186 -486.10414 0 257600 -486.10414 -486.10414 -0.016875356 -0.21353941 0.010632139 0.15228121 -486.10414 0 257700 -486.10414 -486.10414 -0.00053892563 0.0063027133 -0.0067508661 -0.0011686242 -486.10414 0 257789 -486.10414 -486.10414 7.003906e-06 5.3186195e-06 -5.2048097e-06 2.0897908e-05 -486.10414 0 Loop time of 10.2739 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.102776395 -486.104144475 -486.104144475 Force two-norm initial, final = 0.755376 1.77856e-08 Force max component initial, final = 0.606629 1.66055e-08 Final line search alpha, max atom move = 1 1.66055e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7307 | 8.7307 | 8.7307 | 0.0 | 84.98 Neigh | 0.49855 | 0.49855 | 0.49855 | 0.0 | 4.85 Comm | 0.25006 | 0.25006 | 0.25006 | 0.0 | 2.43 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.7933 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 257789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257789 -485.97859 -485.97859 283.67947 -15.536829 -390.67156 1257.2468 -485.97859 0 257800 -485.98113 -485.98113 -40.818835 -45.068942 -90.737375 13.349812 -485.98113 0 257900 -485.98192 -485.98192 0.47885737 -3.5153173 -0.40162771 5.3535171 -485.98192 0 258000 -485.98192 -485.98192 -0.56501034 -0.22611336 -4.0708542 2.6019365 -485.98192 0 258100 -485.98192 -485.98192 0.0074472062 0.29171176 0.022789816 -0.29215995 -485.98192 0 258200 -485.98192 -485.98192 0.0014695671 0.017605755 -0.013388659 0.00019160579 -485.98192 0 258300 -485.98192 -485.98192 1.2826799e-07 -4.6692477e-06 -1.1099613e-05 1.6153664e-05 -485.98192 0 258400 -485.98192 -485.98192 -1.2757804e-08 2.1758856e-08 -3.7194214e-08 -2.2838053e-08 -485.98192 0 258409 -485.98192 -485.98192 -2.3314357e-08 -4.2096871e-08 -1.344857e-08 -1.4397631e-08 -485.98192 0 Loop time of 12.2365 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.978590977 -485.981923927 -485.981923927 Force two-norm initial, final = 1.09921 5.00932e-11 Force max component initial, final = 0.999205 3.34638e-11 Final line search alpha, max atom move = 1 3.34638e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.881 | 10.881 | 10.881 | 0.0 | 88.92 Neigh | 0.20829 | 0.20829 | 0.20829 | 0.0 | 1.70 Comm | 0.36652 | 0.36652 | 0.36652 | 0.0 | 3.00 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.7795 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 258409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258409 -485.81868 -485.81868 346.24718 -283.75794 -297.72256 1620.222 -485.81868 0 258500 -485.82412 -485.82412 -10.939197 -38.751581 -65.418311 71.352301 -485.82412 0 258600 -485.82416 -485.82416 -0.76118654 -0.24249316 -0.45564689 -1.5854196 -485.82416 0 258700 -485.82416 -485.82416 0.79011388 -0.6419758 -0.11212813 3.1244456 -485.82416 0 258800 -485.82416 -485.82416 0.011616552 0.07949681 -0.043668516 -0.00097863713 -485.82416 0 258900 -485.82416 -485.82416 0.0017572841 0.0014262704 0.0014516411 0.0023939408 -485.82416 0 259000 -485.82416 -485.82416 2.5403181e-06 6.152254e-06 1.0584213e-05 -9.1155123e-06 -485.82416 0 259100 -485.82416 -485.82416 2.0281778e-07 2.7354753e-07 -5.6828756e-08 3.9173458e-07 -485.82416 0 259200 -485.82416 -485.82416 1.262551e-08 8.4316182e-09 1.7027515e-08 1.2417396e-08 -485.82416 0 259236 -485.82416 -485.82416 1.7365605e-08 1.1190885e-08 2.2222177e-08 1.8683753e-08 -485.82416 0 Loop time of 16.5204 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.818680743 -485.824163491 -485.824163491 Force two-norm initial, final = 1.39898 2.54821e-11 Force max component initial, final = 1.28789 1.76685e-11 Final line search alpha, max atom move = 1 1.76685e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.601 | 14.601 | 14.601 | 0.0 | 88.38 Neigh | 0.58104 | 0.58104 | 0.58104 | 0.0 | 3.52 Comm | 0.38224 | 0.38224 | 0.38224 | 0.0 | 2.31 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.01 Other | | 0.9544 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 259236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259236 -485.63453 -485.63453 407.82105 -469.19563 -234.40194 1927.0607 -485.63453 0 259300 -485.64169 -485.64169 5.1615656 -1.4047762 -7.2134221 24.102895 -485.64169 0 259400 -485.6419 -485.6419 -3.2002477 1.1130476 -19.88415 9.1703594 -485.6419 0 259500 -485.64191 -485.64191 0.31586325 -0.36518989 2.7415032 -1.4287236 -485.64191 0 259600 -485.64191 -485.64191 -0.34573618 -0.0047494357 -0.3634377 -0.6690214 -485.64191 0 259700 -485.64191 -485.64191 -0.00030342892 0.0011075837 -0.0010111335 -0.0010067369 -485.64191 0 259800 -485.64191 -485.64191 -0.00023334268 0.00040165495 0.00087139675 -0.0019730797 -485.64191 0 259900 -485.64191 -485.64191 -4.0547722e-06 -4.2766744e-06 -4.3245143e-06 -3.5631277e-06 -485.64191 0 259964 -485.64191 -485.64191 -1.9939893e-08 -5.1821128e-07 -6.816149e-08 5.2655309e-07 -485.64191 0 Loop time of 14.7314 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 = -485.634534141 -485.641905862 -485.641905862 Force two-norm initial, final = 1.66791 8.66611e-10 Force max component initial, final = 1.53211 4.18548e-10 Final line search alpha, max atom move = 1 4.18548e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 87.28 Neigh | 0.63859 | 0.63859 | 0.63859 | 0.0 | 4.33 Comm | 0.40475 | 0.40475 | 0.40475 | 0.0 | 2.75 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.8292 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 259964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259964 -485.43868 -485.43868 436.14924 -592.74491 -173.51672 2074.7093 -485.43868 0 260000 -485.44652 -485.44652 -14.353581 10.028874 -5.4280213 -47.661595 -485.44652 0 260100 -485.44706 -485.44706 -2.8238186 -3.5475812 3.3849065 -8.308781 -485.44706 0 260200 -485.44706 -485.44706 1.8650821 -3.9805731 6.0121423 3.5636772 -485.44706 0 260300 -485.44706 -485.44706 0.1003248 0.23867597 -0.23070435 0.29300276 -485.44706 0 260400 -485.44706 -485.44706 0.0010938986 0.0013273675 0.00086754169 0.0010867867 -485.44706 0 260500 -485.44706 -485.44706 1.5501251e-06 6.9499978e-06 -2.3303077e-06 3.0685288e-08 -485.44706 0 260600 -485.44706 -485.44706 -1.5906499e-07 1.080492e-07 -2.4820726e-07 -3.370369e-07 -485.44706 0 260700 -485.44706 -485.44706 -4.6897019e-09 -5.3228214e-09 -4.7712644e-09 -3.9750198e-09 -485.44706 0 260800 -485.44706 -485.44706 -1.7050446e-10 -2.870753e-09 5.3181571e-09 -2.9589176e-09 -485.44706 0 260900 -485.44706 -485.44706 -4.2739319e-09 -1.3427614e-08 7.45461e-09 -6.8487918e-09 -485.44706 0 260923 -485.44706 -485.44706 -1.1150107e-09 -1.9742418e-09 6.1069439e-10 -1.9814847e-09 -485.44706 0 Loop time of 19.0416 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.438680723 -485.447062111 -485.447062111 Force two-norm initial, final = 1.80697 3.11271e-12 Force max component initial, final = 1.64991 1.57545e-12 Final line search alpha, max atom move = 1 1.57545e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 89.24 Neigh | 0.55566 | 0.55566 | 0.55566 | 0.0 | 2.92 Comm | 0.48658 | 0.48658 | 0.48658 | 0.0 | 2.56 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 0.01 Other | | 1.003 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 260923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260923 -485.24242 -485.24242 435.4924 -694.26891 -118.43478 2119.1809 -485.24242 0 261000 -485.25083 -485.25083 -6.5019909 0.33646381 -20.878002 1.0355657 -485.25083 0 261100 -485.25091 -485.25091 -5.4433451 8.4068177 -2.7194133 -22.01744 -485.25091 0 261200 -485.25091 -485.25091 0.14665695 0.64112208 -0.51857013 0.31741891 -485.25091 0 261300 -485.25091 -485.25091 -0.048581925 -0.027935145 -0.059945375 -0.057865254 -485.25091 0 261400 -485.25091 -485.25091 0.0013710147 -0.0028116925 0.0047768818 0.0021478549 -485.25091 0 261500 -485.25091 -485.25091 -1.5613216e-06 1.415604e-05 -5.8763831e-06 -1.2963621e-05 -485.25091 0 261600 -485.25091 -485.25091 -1.9531428e-07 -2.9393779e-07 -2.2062525e-07 -7.1379793e-08 -485.25091 0 261649 -485.25091 -485.25091 -8.7047474e-09 -1.8312539e-08 -9.2319867e-09 1.4302832e-09 -485.25091 0 Loop time of 14.6335 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.242419136 -485.250912436 -485.250912436 Force two-norm initial, final = 1.86112 3.85931e-11 Force max component initial, final = 1.68573 1.45748e-11 Final line search alpha, max atom move = 1 1.45748e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.759 | 12.759 | 12.759 | 0.0 | 87.19 Neigh | 0.62411 | 0.62411 | 0.62411 | 0.0 | 4.26 Comm | 0.44446 | 0.44446 | 0.44446 | 0.0 | 3.04 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.01 Other | | 0.8043 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 261649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261649 -485.05549 -485.05549 427.98571 -725.77807 -65.511005 2075.2462 -485.05549 0 261700 -485.06307 -485.06307 9.806514 7.8950997 11.054164 10.470279 -485.06307 0 261800 -485.06334 -485.06334 -7.8081405 -3.4511558 -3.1082968 -16.864969 -485.06334 0 261900 -485.06334 -485.06334 1.9732628 4.6669693 0.051033092 1.2017861 -485.06334 0 262000 -485.06334 -485.06334 1.2780838 1.1372734 1.3520373 1.3449407 -485.06334 0 262100 -485.06334 -485.06334 -0.12208133 0.43973814 -1.3408533 0.53487121 -485.06334 0 262200 -485.06334 -485.06334 -0.0056516449 -0.0029403256 0.0047376802 -0.018752289 -485.06334 0 262300 -485.06334 -485.06334 -0.0037645979 0.001005846 -0.0081920419 -0.0041075977 -485.06334 0 262400 -485.06334 -485.06334 -2.0302081e-05 -0.00028772745 -0.00028586945 0.00051269065 -485.06334 0 262500 -485.06334 -485.06334 -6.1970534e-09 -1.0365999e-08 -3.993386e-09 -4.2317757e-09 -485.06334 0 262523 -485.06334 -485.06334 1.3580353e-08 6.3439462e-09 2.4314922e-08 1.008219e-08 -485.06334 0 Loop time of 17.3281 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.055494557 -485.063338751 -485.063338751 Force two-norm initial, final = 1.82956 2.18087e-11 Force max component initial, final = 1.65125 1.93511e-11 Final line search alpha, max atom move = 1 1.93511e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.286 | 15.286 | 15.286 | 0.0 | 88.21 Neigh | 0.57329 | 0.57329 | 0.57329 | 0.0 | 3.31 Comm | 0.48738 | 0.48738 | 0.48738 | 0.0 | 2.81 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.01 Other | | 0.9795 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 262523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262523 -484.88558 -484.88558 393.1933 -701.95924 -36.114449 1917.6536 -484.88558 0 262600 -484.89207 -484.89207 -36.343872 -50.485599 -56.699836 -1.8461819 -484.89207 0 262700 -484.89214 -484.89214 -14.579011 -16.843832 -6.8276388 -20.065564 -484.89214 0 262800 -484.89215 -484.89215 -2.9106887 -2.05646 -3.6952995 -2.9803065 -484.89215 0 262900 -484.89215 -484.89215 0.012423233 0.16117565 0.09815876 -0.22206471 -484.89215 0 263000 -484.89215 -484.89215 -0.090195207 -0.048747185 -0.11617321 -0.10566523 -484.89215 0 263100 -484.89215 -484.89215 -0.066290262 -0.12066164 -0.044516029 -0.03369312 -484.89215 0 263200 -484.89215 -484.89215 -0.0010258317 -0.0029923531 -0.0012200481 0.0011349061 -484.89215 0 263300 -484.89215 -484.89215 -5.517471e-06 -9.220532e-06 -4.5014431e-06 -2.8304379e-06 -484.89215 0 263400 -484.89215 -484.89215 6.446301e-09 3.4819275e-08 1.97108e-08 -3.5191172e-08 -484.89215 0 263405 -484.89215 -484.89215 -6.3535146e-09 -4.7677372e-09 -5.8349853e-09 -8.4578214e-09 -484.89215 0 Loop time of 17.6401 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.885582636 -484.892146516 -484.892146516 Force two-norm initial, final = 1.69729 9.70458e-12 Force max component initial, final = 1.52629 6.73077e-12 Final line search alpha, max atom move = 1 6.73077e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.331 | 15.331 | 15.331 | 0.0 | 86.91 Neigh | 0.60665 | 0.60665 | 0.60665 | 0.0 | 3.44 Comm | 0.47733 | 0.47733 | 0.47733 | 0.0 | 2.71 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 1.222 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 263405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263405 -484.73786 -484.73786 337.08135 -628.90844 -27.129484 1667.282 -484.73786 0 263500 -484.7428 -484.7428 1.8643093 0.27604843 17.597611 -12.280732 -484.7428 0 263600 -484.74282 -484.74282 -2.4667714 -2.6402553 -5.2703771 0.51031811 -484.74282 0 263700 -484.74282 -484.74282 -0.37769125 0.26085071 -1.371 -0.022924427 -484.74282 0 263800 -484.74282 -484.74282 0.015047889 -0.092518016 0.083188277 0.054473405 -484.74282 0 263900 -484.74282 -484.74282 0.0011834704 0.001928583 0.00021204229 0.001409786 -484.74282 0 264000 -484.74282 -484.74282 4.617338e-06 2.5888314e-06 -5.0191598e-06 1.6282343e-05 -484.74282 0 264100 -484.74282 -484.74282 2.9817678e-07 3.3395437e-07 -1.3137929e-08 5.737139e-07 -484.74282 0 264200 -484.74282 -484.74282 1.4910719e-08 3.8051546e-09 3.5621137e-08 5.305864e-09 -484.74282 0 264226 -484.74282 -484.74282 -6.2062745e-09 -2.8887357e-08 -2.9012604e-09 1.3169794e-08 -484.74282 0 Loop time of 16.5617 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.737861131 -484.742817095 -484.742817095 Force two-norm initial, final = 1.4812 2.59827e-11 Force max component initial, final = 1.32737 2.30078e-11 Final line search alpha, max atom move = 1 2.30078e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 86.98 Neigh | 0.74856 | 0.74856 | 0.74856 | 0.0 | 4.52 Comm | 0.46634 | 0.46634 | 0.46634 | 0.0 | 2.82 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.13 Modify | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 0.01 Other | | 0.9191 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 264226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264226 -484.61587 -484.61587 271.77931 -538.1577 -17.5443 1371.0399 -484.61587 0 264300 -484.61922 -484.61922 -16.652751 -10.973852 -17.103255 -21.881145 -484.61922 0 264400 -484.61926 -484.61926 -1.8268792 -9.305239 -1.9077406 5.732342 -484.61926 0 264500 -484.61926 -484.61926 -1.9868789 -1.710906 0.82240482 -5.0721356 -484.61926 0 264600 -484.61926 -484.61926 -0.039014311 -0.062021979 -0.049578717 -0.0054422358 -484.61926 0 264700 -484.61926 -484.61926 0.0032991073 -0.01558594 0.014712452 0.01077081 -484.61926 0 264800 -484.61926 -484.61926 -0.00012932878 0.0005065477 0.0011600379 -0.0020545719 -484.61926 0 264878 -484.61926 -484.61926 -8.6020714e-05 -4.1814996e-05 -0.00021285038 -3.3967663e-06 -484.61926 0 Loop time of 13.1922 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 = -484.615871112 -484.619256878 -484.619256878 Force two-norm initial, final = 1.22419 2.58573e-07 Force max component initial, final = 1.09178 1.6952e-07 Final line search alpha, max atom move = 1 1.6952e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 86.37 Neigh | 0.64277 | 0.64277 | 0.64277 | 0.0 | 4.87 Comm | 0.39062 | 0.39062 | 0.39062 | 0.0 | 2.96 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.7633 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 264878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264878 -484.52255 -484.52255 214.63633 -409.82654 -10.529814 1064.2653 -484.52255 0 264900 -484.52435 -484.52435 -185.29149 -174.99144 -94.313242 -286.5698 -484.52435 0 265000 -484.52454 -484.52454 -1.4171873 -1.6207593 -1.307813 -1.3229897 -484.52454 0 265100 -484.52454 -484.52454 -0.32241148 -1.1751109 0.045910335 0.16196614 -484.52454 0 265200 -484.52455 -484.52455 -0.13888702 -0.56270569 0.057768095 0.088276532 -484.52455 0 265300 -484.52455 -484.52455 -0.00024619729 0.00033974164 0.00012548162 -0.0012038151 -484.52455 0 265389 -484.52455 -484.52455 1.0645418e-06 -9.3147013e-06 2.1421412e-05 -8.9130851e-06 -484.52455 0 Loop time of 10.1464 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.522549344 -484.524545003 -484.524545003 Force two-norm initial, final = 0.947289 2.03362e-08 Force max component initial, final = 0.847665 1.70636e-08 Final line search alpha, max atom move = 1 1.70636e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9879 | 8.9879 | 8.9879 | 0.0 | 88.58 Neigh | 0.43426 | 0.43426 | 0.43426 | 0.0 | 4.28 Comm | 0.16306 | 0.16306 | 0.16306 | 0.0 | 1.61 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.5599 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 265389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265389 -484.45961 -484.45961 140.85707 -291.14166 -11.176361 724.88924 -484.45961 0 265400 -484.46036 -484.46036 124.52177 60.621723 182.81254 130.13104 -484.46036 0 265500 -484.46055 -484.46055 0.96577581 12.308111 4.687904 -14.098688 -484.46055 0 265600 -484.46055 -484.46055 0.074007304 0.085448286 -0.62862081 0.76519443 -484.46055 0 265700 -484.46055 -484.46055 -0.0083260675 -0.1621496 0.11646279 0.020708605 -484.46055 0 265800 -484.46055 -484.46055 -0.0061955859 -0.0076710519 -0.0071525477 -0.0037631582 -484.46055 0 265900 -484.46055 -484.46055 2.6618792e-09 2.170208e-09 -8.9955425e-10 6.7149837e-09 -484.46055 0 265952 -484.46055 -484.46055 -3.4610882e-09 -1.6437841e-08 1.2976205e-08 -6.9216286e-09 -484.46055 0 Loop time of 11.0748 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 = -484.459611179 -484.46055453 -484.46055453 Force two-norm initial, final = 0.64822 3.41615e-11 Force max component initial, final = 0.57745 1.30969e-11 Final line search alpha, max atom move = 1 1.30969e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6759 | 9.6759 | 9.6759 | 0.0 | 87.37 Neigh | 0.3637 | 0.3637 | 0.3637 | 0.0 | 3.28 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.65 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.033991 | 0.033991 | 0.033991 | 0.0 | 0.31 Other | | 0.818 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 265952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265952 -484.42842 -484.42842 67.377537 -140.67743 -7.5257468 350.33579 -484.42842 0 266000 -484.42865 -484.42865 5.5329999 8.7023168 -14.557147 22.45383 -484.42865 0 266100 -484.42866 -484.42866 -1.8339566 -1.3555466 -0.90782059 -3.2385027 -484.42866 0 266200 -484.42866 -484.42866 1.6693657 1.2510825 2.7229363 1.0340784 -484.42866 0 266300 -484.42866 -484.42866 0.24567861 0.37525423 0.8555912 -0.4938096 -484.42866 0 266400 -484.42866 -484.42866 -0.0012107403 -0.0079293207 -0.010221879 0.014518979 -484.42866 0 266500 -484.42866 -484.42866 -0.0060511022 0.0070941696 -0.0076070935 -0.017640383 -484.42866 0 266600 -484.42866 -484.42866 0.00053385019 -0.0037980326 0.00015534753 0.0052442357 -484.42866 0 266619 -484.42866 -484.42866 0.0011740657 0.00035071147 -0.0012337844 0.00440527 -484.42866 0 Loop time of 12.9116 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.428422338 -484.428657947 -484.428657947 Force two-norm initial, final = 0.314901 3.84246e-06 Force max component initial, final = 0.27911 3.50958e-06 Final line search alpha, max atom move = 1 3.50958e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.342 | 11.342 | 11.342 | 0.0 | 87.85 Neigh | 0.192 | 0.192 | 0.192 | 0.0 | 1.49 Comm | 0.38534 | 0.38534 | 0.38534 | 0.0 | 2.98 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.17 Other | | 0.9698 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266619 -484.42903 -484.42903 19.132849 21.336764 11.019537 25.042245 -484.42903 0 266700 -484.42905 -484.42905 0.89569801 0.64347574 0.6764899 1.3671284 -484.42905 0 266800 -484.42905 -484.42905 0.53898783 0.18044985 0.12570191 1.3108117 -484.42905 0 266900 -484.42905 -484.42905 0.32881969 -0.59523558 0.53829595 1.0433987 -484.42905 0 267000 -484.42905 -484.42905 0.1887973 0.10068241 0.34608827 0.11962122 -484.42905 0 267100 -484.42905 -484.42905 0.0048909368 0.0057722397 0.00048506914 0.0084155015 -484.42905 0 267200 -484.42905 -484.42905 5.0298402e-05 0.00030922165 7.9131232e-07 -0.00015911775 -484.42905 0 267300 -484.42905 -484.42905 7.7460932e-06 3.2248475e-07 2.2996815e-05 -8.1020524e-08 -484.42905 0 267400 -484.42905 -484.42905 -6.2771658e-07 -9.5125059e-07 -4.3107652e-07 -5.0082264e-07 -484.42905 0 267455 -484.42905 -484.42905 2.7639322e-08 5.4105812e-08 -6.6525923e-09 3.5464748e-08 -484.42905 0 Loop time of 16.0135 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.429032674 -484.429053151 -484.429053151 Force two-norm initial, final = 0.0377111 5.28289e-11 Force max component initial, final = 0.019952 4.31082e-11 Final line search alpha, max atom move = 1 4.31082e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.526 | 14.526 | 14.526 | 0.0 | 90.71 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.69 Comm | 0.29966 | 0.29966 | 0.29966 | 0.0 | 1.87 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.13 Modify | 0.018176 | 0.018176 | 0.018176 | 0.0 | 0.11 Other | | 1.038 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267455 -484.4615 -484.4615 -64.913924 150.23323 10.194237 -355.16924 -484.4615 0 267500 -484.46173 -484.46173 4.8381445 -5.2715612 8.6298026 11.156192 -484.46173 0 267600 -484.46174 -484.46174 2.194228 0.59651657 5.4408953 0.54527224 -484.46174 0 267700 -484.46174 -484.46174 0.56253477 0.85900207 0.17973788 0.64886436 -484.46174 0 267800 -484.46174 -484.46174 0.0041985765 0.015688033 0.0053308643 -0.0084231675 -484.46174 0 267839 -484.46174 -484.46174 -0.0079176222 -0.040807136 0.025816951 -0.0087626812 -484.46174 0 Loop time of 7.77033 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 = -484.461496771 -484.461741785 -484.461741785 Force two-norm initial, final = 0.321032 3.94084e-05 Force max component initial, final = 0.282979 3.25099e-05 Final line search alpha, max atom move = 1 3.25099e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5637 | 6.5637 | 6.5637 | 0.0 | 84.47 Neigh | 0.48824 | 0.48824 | 0.48824 | 0.0 | 6.28 Comm | 0.28489 | 0.28489 | 0.28489 | 0.0 | 3.67 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.01 Other | | 0.4325 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 267839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267839 -484.52514 -484.52514 -133.77988 297.58675 4.8525723 -703.77896 -484.52514 0 267900 -484.526 -484.526 -2.155994 16.055477 0.41180516 -22.935264 -484.526 0 268000 -484.52604 -484.52604 6.2242399 8.3954434 3.7351835 6.5420928 -484.52604 0 268100 -484.52605 -484.52605 0.87343373 3.0598618 0.46875396 -0.90831457 -484.52605 0 268200 -484.52605 -484.52605 -0.17728421 0.0483729 0.0015295183 -0.58175505 -484.52605 0 268300 -484.52605 -484.52605 -0.057160998 0.0032430864 -0.25406332 0.079337236 -484.52605 0 268400 -484.52605 -484.52605 0.00033136649 0.0042329965 8.6688762e-05 -0.0033255858 -484.52605 0 268500 -484.52605 -484.52605 0.00036624452 -0.00081297398 -0.00083989378 0.0027516013 -484.52605 0 268600 -484.52605 -484.52605 2.4333806e-05 -0.00015639027 0.00023338654 -3.9948459e-06 -484.52605 0 268623 -484.52605 -484.52605 -6.0844977e-06 -1.3024373e-05 -6.5903471e-06 1.3612265e-06 -484.52605 0 Loop time of 15.8571 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.525138927 -484.526046549 -484.526046549 Force two-norm initial, final = 0.633996 1.16959e-08 Force max component initial, final = 0.560702 1.03746e-08 Final line search alpha, max atom move = 1 1.03746e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.987 | 12.987 | 12.987 | 0.0 | 81.90 Neigh | 0.90453 | 0.90453 | 0.90453 | 0.0 | 5.70 Comm | 0.52886 | 0.52886 | 0.52886 | 0.0 | 3.34 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.14 Other | | 1.414 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 114 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 : 268623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268623 -484.61901 -484.61901 -215.51083 386.94929 2.354447 -1035.8362 -484.61901 0 268700 -484.62092 -484.62092 12.825963 25.865946 -11.878544 24.490486 -484.62092 0 268800 -484.62097 -484.62097 -2.9025563 -1.2211287 -3.1602658 -4.3262744 -484.62097 0 268900 -484.62097 -484.62097 -1.5324212 -1.4356959 0.71992726 -3.8814951 -484.62097 0 269000 -484.62097 -484.62097 1.8626396 0.51867729 5.10945 -0.040208606 -484.62097 0 269100 -484.62097 -484.62097 0.0085515176 0.00040455875 0.023750549 0.0014994451 -484.62097 0 269166 -484.62097 -484.62097 0.0044968121 -0.0006860206 0.0082005838 0.0059758732 -484.62097 0 Loop time of 10.8895 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.619005701 -484.620972443 -484.620972443 Force two-norm initial, final = 0.918178 2.28749e-05 Force max component initial, final = 0.825168 6.53201e-06 Final line search alpha, max atom move = 1 6.53201e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2288 | 9.2288 | 9.2288 | 0.0 | 84.75 Neigh | 0.54007 | 0.54007 | 0.54007 | 0.0 | 4.96 Comm | 0.37949 | 0.37949 | 0.37949 | 0.0 | 3.48 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.20 Other | | 0.7194 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 269166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269166 -484.74131 -484.74131 -275.25366 493.60063 10.357076 -1329.7187 -484.74131 0 269200 -484.74426 -484.74426 -42.725425 41.817108 -90.240088 -79.753294 -484.74426 0 269300 -484.7446 -484.7446 3.8447322 -22.612978 19.632365 14.51481 -484.7446 0 269400 -484.74461 -484.74461 0.023133907 -0.14641927 0.72452362 -0.50870263 -484.74461 0 269500 -484.74461 -484.74461 0.020800458 -0.015197833 -0.051563079 0.12916229 -484.74461 0 269600 -484.74461 -484.74461 -7.3269078e-05 8.4279236e-05 -0.00020085343 -0.00010323304 -484.74461 0 269625 -484.74461 -484.74461 2.5441997e-05 -0.00035021866 0.00020494093 0.00022160372 -484.74461 0 Loop time of 9.22184 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.741312315 -484.744607636 -484.744607636 Force two-norm initial, final = 1.17809 3.79485e-07 Force max component initial, final = 1.05911 2.78848e-07 Final line search alpha, max atom move = 1 2.78848e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9705 | 7.9705 | 7.9705 | 0.0 | 86.43 Neigh | 0.47867 | 0.47867 | 0.47867 | 0.0 | 5.19 Comm | 0.33958 | 0.33958 | 0.33958 | 0.0 | 3.68 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.01 Other | | 0.4318 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 269625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269625 -484.8893 -484.8893 -331.33231 590.51247 14.293659 -1598.8031 -484.8893 0 269700 -484.89396 -484.89396 -10.738783 -23.723972 -11.285861 2.793483 -484.89396 0 269800 -484.89411 -484.89411 1.5994096 2.3983869 0.80464017 1.5952017 -484.89411 0 269900 -484.89411 -484.89411 -1.7056235 -2.1062251 -0.76787168 -2.2427738 -484.89411 0 270000 -484.89411 -484.89411 0.052707162 0.050201442 0.11412473 -0.0062046906 -484.89411 0 270100 -484.89411 -484.89411 0.00015538059 -7.5295619e-05 -0.0016736515 0.0022150889 -484.89411 0 270200 -484.89411 -484.89411 1.0647283e-06 6.8177594e-06 1.0137513e-05 -1.3761088e-05 -484.89411 0 270300 -484.89411 -484.89411 -3.4095582e-08 -3.6225533e-08 -2.0909997e-08 -4.5151215e-08 -484.89411 0 270400 -484.89411 -484.89411 -6.0096881e-09 7.1311335e-09 1.0457173e-09 -2.6205915e-08 -484.89411 0 270500 -484.89411 -484.89411 -3.4765946e-09 -1.1192474e-09 -8.367497e-09 -9.4303951e-10 -484.89411 0 270501 -484.89411 -484.89411 8.5616879e-09 1.2056697e-08 4.5594222e-09 9.0689445e-09 -484.89411 0 Loop time of 17.2226 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.889300448 -484.894110903 -484.894110903 Force two-norm initial, final = 1.4151 1.40619e-11 Force max component initial, final = 1.27317 9.59695e-12 Final line search alpha, max atom move = 1 9.59695e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.05 | 15.05 | 15.05 | 0.0 | 87.39 Neigh | 0.52994 | 0.52994 | 0.52994 | 0.0 | 3.08 Comm | 0.50404 | 0.50404 | 0.50404 | 0.0 | 2.93 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.01 Other | | 1.136 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 270501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270501 -485.05925 -485.05925 -369.96878 643.92754 46.67984 -1800.5137 -485.05925 0 270600 -485.06546 -485.06546 9.423309 -3.3252231 41.591095 -9.9959447 -485.06546 0 270700 -485.06555 -485.06555 0.3514691 -0.51863881 1.2812963 0.29174981 -485.06555 0 270800 -485.06555 -485.06555 -1.566592 -0.96763238 -1.8562135 -1.8759301 -485.06555 0 270900 -485.06555 -485.06555 -0.2267701 -3.2238549 1.2946088 1.2489358 -485.06555 0 271000 -485.06555 -485.06555 -0.054949178 -0.15117577 0.2063463 -0.22001807 -485.06555 0 271100 -485.06555 -485.06555 -0.0035804412 0.011180108 -0.0090868221 -0.012834609 -485.06555 0 271200 -485.06555 -485.06555 -0.0014950175 -0.0031634405 -0.00086505912 -0.00045655292 -485.06555 0 271300 -485.06555 -485.06555 2.8311478e-07 3.9278493e-07 1.6495491e-07 2.9160449e-07 -485.06555 0 271400 -485.06555 -485.06555 1.0452815e-08 -8.6901762e-09 2.9594877e-08 1.0453744e-08 -485.06555 0 271500 -485.06555 -485.06555 -5.9670556e-09 -7.5909026e-09 -1.1908245e-08 1.5979812e-09 -485.06555 0 271600 -485.06555 -485.06555 6.1205086e-09 -6.9818711e-09 -3.4475414e-09 2.8790938e-08 -485.06555 0 271611 -485.06555 -485.06555 -1.574906e-09 2.6553992e-09 -3.7945555e-09 -3.5855616e-09 -485.06555 0 Loop time of 21.8205 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.059251586 -485.065551271 -485.065551271 Force two-norm initial, final = 1.58919 5.31941e-12 Force max component initial, final = 1.43345 3.02037e-12 Final line search alpha, max atom move = 1 3.02037e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.013 | 19.013 | 19.013 | 0.0 | 87.13 Neigh | 0.62541 | 0.62541 | 0.62541 | 0.0 | 2.87 Comm | 0.82077 | 0.82077 | 0.82077 | 0.0 | 3.76 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 0.01 Other | | 1.359 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 271611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271611 -485.24613 -485.24613 -389.41328 674.89927 74.691315 -1917.8304 -485.24613 0 271700 -485.25331 -485.25331 -24.496792 132.90998 -168.49464 -37.905715 -485.25331 0 271800 -485.25351 -485.25351 2.4858305 -5.5026892 7.3746973 5.5854836 -485.25351 0 271900 -485.25351 -485.25351 0.31495466 3.8655457 -1.7183707 -1.202311 -485.25351 0 272000 -485.25351 -485.25351 -0.047258261 -0.11114799 -0.02419482 -0.0064319716 -485.25351 0 272100 -485.25351 -485.25351 -0.052744441 0.011353917 -0.053973749 -0.11561349 -485.25351 0 272170 -485.25351 -485.25351 -0.0012729772 0.034467398 -0.0098808781 -0.028405451 -485.25351 0 Loop time of 11.4256 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.246127189 -485.253510465 -485.253510465 Force two-norm initial, final = 1.69261 3.80306e-05 Force max component initial, final = 1.52643 2.74186e-05 Final line search alpha, max atom move = 1 2.74186e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.811 | 9.811 | 9.811 | 0.0 | 85.87 Neigh | 0.69531 | 0.69531 | 0.69531 | 0.0 | 6.09 Comm | 0.14283 | 0.14283 | 0.14283 | 0.0 | 1.25 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.7751 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 272170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272170 -485.44209 -485.44209 -411.81868 636.31915 110.56101 -1982.3362 -485.44209 0 272200 -485.44916 -485.44916 69.502802 271.07819 57.953073 -120.52286 -485.44916 0 272300 -485.45009 -485.45009 0.63041355 54.648788 -33.302192 -19.455356 -485.45009 0 272400 -485.45015 -485.45015 -2.7946316 4.110114 -6.1358546 -6.3581543 -485.45015 0 272500 -485.45015 -485.45015 -0.20116517 -0.21081238 -0.11178288 -0.28090025 -485.45015 0 272600 -485.45015 -485.45015 -0.96875043 -0.67658161 -1.2746538 -0.95501592 -485.45015 0 272700 -485.45015 -485.45015 -0.54046936 -0.88874686 -0.050071825 -0.68258939 -485.45015 0 272800 -485.45015 -485.45015 -0.037671993 -0.10889432 -0.11432836 0.1102067 -485.45015 0 272900 -485.45015 -485.45015 -0.095868397 -0.11313941 -0.12609917 -0.04836661 -485.45015 0 273000 -485.45015 -485.45015 -0.0010294119 0.0014205521 -0.0062450792 0.0017362912 -485.45015 0 273100 -485.45015 -485.45015 -0.00044122923 -0.00027110662 -0.00038096505 -0.00067161603 -485.45015 0 273200 -485.45015 -485.45015 -1.4631416e-07 -6.9611942e-07 1.1143629e-06 -8.5718599e-07 -485.45015 0 273300 -485.45015 -485.45015 2.2962589e-08 -4.6901168e-08 3.003775e-08 8.5751183e-08 -485.45015 0 273306 -485.45015 -485.45015 5.1789932e-08 7.190634e-08 3.3278163e-08 5.0185293e-08 -485.45015 0 Loop time of 22.3708 on 1 procs for 1136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.442089843 -485.450147133 -485.450147133 Force two-norm initial, final = 1.73611 7.80562e-11 Force max component initial, final = 1.57732 5.71841e-11 Final line search alpha, max atom move = 1 5.71841e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.981 | 19.981 | 19.981 | 0.0 | 89.32 Neigh | 0.72282 | 0.72282 | 0.72282 | 0.0 | 3.23 Comm | 0.50271 | 0.50271 | 0.50271 | 0.0 | 2.25 Output | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.00 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.10 Other | | 1.141 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 108 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 : 273306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273306 -485.63758 -485.63758 -409.64843 545.84738 160.53817 -1935.3309 -485.63758 0 273400 -485.64547 -485.64547 -1.9208405 -8.8904682 9.3201933 -6.1922464 -485.64547 0 273500 -485.64551 -485.64551 0.66879054 0.0077480628 1.2658937 0.73272985 -485.64551 0 273600 -485.64551 -485.64551 1.2286138 2.6280549 -1.1634501 2.2212367 -485.64551 0 273700 -485.64551 -485.64551 0.74441688 1.7590342 0.1764065 0.29780996 -485.64551 0 273800 -485.64551 -485.64551 0.02300638 0.020869747 -0.0033320023 0.051481394 -485.64551 0 273900 -485.64551 -485.64551 -0.087784327 -0.0274528 -0.096826376 -0.1390738 -485.64551 0 274000 -485.64551 -485.64551 -0.013381002 -0.031985951 0.0098465877 -0.018003642 -485.64551 0 274100 -485.64551 -485.64551 -0.00087295722 -0.00079586694 -0.00077372484 -0.0010492799 -485.64551 0 274109 -485.64551 -485.64551 1.8546268e-05 -0.00010640744 -6.1639258e-05 0.0002236855 -485.64551 0 Loop time of 15.9678 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.637583974 -485.645509991 -485.645509991 Force two-norm initial, final = 1.68274 2.06777e-07 Force max component initial, final = 1.53948 1.77969e-07 Final line search alpha, max atom move = 1 1.77969e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 85.30 Neigh | 0.74107 | 0.74107 | 0.74107 | 0.0 | 4.64 Comm | 0.50849 | 0.50849 | 0.50849 | 0.0 | 3.18 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.14 Other | | 1.075 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 274109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274109 -485.82161 -485.82161 -394.87705 410.96518 219.33255 -1814.9289 -485.82161 0 274200 -485.82855 -485.82855 18.57078 17.998155 18.316062 19.398123 -485.82855 0 274300 -485.82862 -485.82862 -1.936372 -1.7080956 -3.285166 -0.81585441 -485.82862 0 274400 -485.82862 -485.82862 0.26532624 1.323085 -2.0054547 1.4783484 -485.82862 0 274500 -485.82863 -485.82863 -0.18367762 0.61198552 -1.20232 0.039301586 -485.82863 0 274600 -485.82863 -485.82863 -0.037308205 -0.02482455 -0.13318551 0.046085445 -485.82863 0 274654 -485.82863 -485.82863 -0.0019385843 -0.0056586496 -0.0010951377 0.00093803439 -485.82863 0 Loop time of 10.9646 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.821606016 -485.82862533 -485.82862533 Force two-norm initial, final = 1.56357 7.86262e-06 Force max component initial, final = 1.44331 4.49792e-06 Final line search alpha, max atom move = 1 4.49792e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1333 | 9.1333 | 9.1333 | 0.0 | 83.30 Neigh | 0.71509 | 0.71509 | 0.71509 | 0.0 | 6.52 Comm | 0.35573 | 0.35573 | 0.35573 | 0.0 | 3.24 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.01 Other | | 0.7591 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 274654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274654 -485.98187 -485.98187 -319.5802 276.79481 290.46615 -1526.0016 -485.98187 0 274700 -485.9867 -485.9867 -26.235919 -90.765883 -179.63545 191.69358 -485.9867 0 274800 -485.98708 -485.98708 -42.913015 -37.945832 -49.201727 -41.591488 -485.98708 0 274900 -485.9871 -485.9871 -2.131927 -5.7025878 -1.5137372 0.82054401 -485.9871 0 275000 -485.9871 -485.9871 0.33652258 -1.7097942 3.7257567 -1.0063948 -485.9871 0 275100 -485.9871 -485.9871 -0.10122106 -0.059038774 -0.34082945 0.096205041 -485.9871 0 275200 -485.9871 -485.9871 -0.011361857 -0.0096516558 -0.0036326086 -0.020801305 -485.9871 0 275300 -485.9871 -485.9871 -0.0069982787 -0.010217667 -1.3890356e-05 -0.010763279 -485.9871 0 275399 -485.9871 -485.9871 5.3625889e-07 9.2809095e-07 1.4695597e-06 -7.8887399e-07 -485.9871 0 Loop time of 15.085 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.981866341 -485.987099328 -485.987099328 Force two-norm initial, final = 1.31944 5.65014e-08 Force max component initial, final = 1.21323 1.13879e-08 Final line search alpha, max atom move = 1 1.13879e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 83.34 Neigh | 1.0294 | 1.0294 | 1.0294 | 0.0 | 6.82 Comm | 0.39325 | 0.39325 | 0.39325 | 0.0 | 2.61 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.15 Other | | 1.068 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 120 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 : 275399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275399 -486.10647 -486.10647 -254.98231 36.024067 376.30136 -1177.2723 -486.10647 0 275400 -486.10667 -486.10667 179.47778 141.05196 212.65921 184.72217 -486.10667 0 275500 -486.1096 -486.1096 10.65063 2.5574797 23.540821 5.8535884 -486.1096 0 275600 -486.1096 -486.1096 -2.9295337 0.49032545 -3.1305386 -6.1483881 -486.1096 0 275700 -486.10961 -486.10961 -0.40906631 1.8803889 -2.410797 -0.69679075 -486.10961 0 275800 -486.10961 -486.10961 -0.33499704 0.13212434 -0.39972276 -0.73739268 -486.10961 0 275900 -486.10961 -486.10961 -0.0076603159 0.11528305 0.024768205 -0.1630322 -486.10961 0 276000 -486.10961 -486.10961 0.12933736 0.14314191 0.038713484 0.20615668 -486.10961 0 276100 -486.10961 -486.10961 -0.070813292 -0.036371491 -0.0078465783 -0.16822181 -486.10961 0 276200 -486.10961 -486.10961 -0.054169872 -0.06086895 -0.034784326 -0.066856339 -486.10961 0 276300 -486.10961 -486.10961 0.006406475 0.037168123 -0.01170406 -0.006244638 -486.10961 0 276400 -486.10961 -486.10961 0.016014975 -0.0037424924 0.024084028 0.027703389 -486.10961 0 276500 -486.10961 -486.10961 -0.0011332286 -0.002423271 4.7128752e-05 -0.0010235434 -486.10961 0 276600 -486.10961 -486.10961 1.231184e-07 3.0545605e-07 -1.3553788e-08 7.7452927e-08 -486.10961 0 276608 -486.10961 -486.10961 6.6401694e-08 1.5771084e-07 -2.0128831e-07 2.4278255e-07 -486.10961 0 Loop time of 23.5473 on 1 procs for 1209 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106466704 -486.109605656 -486.109605656 Force two-norm initial, final = 1.03295 2.81959e-10 Force max component initial, final = 0.935783 1.93012e-10 Final line search alpha, max atom move = 1 1.93012e-10 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.617 | 20.617 | 20.617 | 0.0 | 87.56 Neigh | 0.47473 | 0.47473 | 0.47473 | 0.0 | 2.02 Comm | 0.69763 | 0.69763 | 0.69763 | 0.0 | 2.96 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0026124 | 0.0026124 | 0.0026124 | 0.0 | 0.01 Other | | 1.755 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 276608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276608 -486.18639 -486.18639 -169.20012 -196.71692 442.38439 -753.26784 -486.18639 0 276700 -486.18772 -486.18772 -2.8065563 -3.1623644 -4.9955689 -0.26173553 -486.18772 0 276800 -486.18774 -486.18774 1.7985721 -1.4876215 9.7589414 -2.8756035 -486.18774 0 276900 -486.18774 -486.18774 -0.037531292 0.19174878 -0.34078679 0.036444136 -486.18774 0 277000 -486.18774 -486.18774 0.019211079 0.019692591 0.015375586 0.022565061 -486.18774 0 277100 -486.18774 -486.18774 0.016308908 0.028049847 0.016653455 0.004223421 -486.18774 0 277200 -486.18774 -486.18774 0.0007779628 0.0016834146 0.0010106455 -0.00036017178 -486.18774 0 277300 -486.18774 -486.18774 0.0042658279 0.012970046 0.0012350929 -0.0014076555 -486.18774 0 277400 -486.18774 -486.18774 -6.2137004e-07 -2.0677808e-06 -2.3431598e-06 2.5468305e-06 -486.18774 0 277493 -486.18774 -486.18774 1.6673649e-09 4.4841553e-10 5.3005613e-09 -7.4688204e-10 -486.18774 0 Loop time of 17.2531 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 = -486.186386882 -486.187740371 -486.187740371 Force two-norm initial, final = 0.740743 8.07399e-12 Force max component initial, final = 0.598661 4.21152e-12 Final line search alpha, max atom move = 1 4.21152e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.437 | 15.437 | 15.437 | 0.0 | 89.47 Neigh | 0.33072 | 0.33072 | 0.33072 | 0.0 | 1.92 Comm | 0.39744 | 0.39744 | 0.39744 | 0.0 | 2.30 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 1.086 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 277493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277493 -486.21824 -486.21824 -65.516971 -404.73519 498.16351 -289.97923 -486.21824 0 277500 -486.21844 -486.21844 17.508073 34.629218 4.3107337 13.584268 -486.21844 0 277600 -486.21853 -486.21853 0.22371021 5.5864323 -4.9127463 -0.0025553564 -486.21853 0 277700 -486.21853 -486.21853 3.8913623 5.1156229 4.5137693 2.0446946 -486.21853 0 277800 -486.21853 -486.21853 -0.17242539 -0.076821969 -0.11575221 -0.32470199 -486.21853 0 277900 -486.21853 -486.21853 -0.0020236854 0.023009896 0.029377936 -0.058458889 -486.21853 0 278000 -486.21853 -486.21853 -9.3562767e-06 -5.2267278e-06 -1.8122376e-05 -4.719726e-06 -486.21853 0 278100 -486.21853 -486.21853 2.828785e-08 -6.4534614e-07 5.5614072e-07 1.7406897e-07 -486.21853 0 278186 -486.21853 -486.21853 -1.7530237e-08 -5.2757235e-08 2.472903e-08 -2.4562504e-08 -486.21853 0 Loop time of 13.4013 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 = -486.218235038 -486.218527138 -486.218527138 Force two-norm initial, final = 0.566315 5.07401e-11 Force max component initial, final = 0.395874 4.19295e-11 Final line search alpha, max atom move = 1 4.19295e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 90.78 Neigh | 0.27048 | 0.27048 | 0.27048 | 0.0 | 2.02 Comm | 0.29371 | 0.29371 | 0.29371 | 0.0 | 2.19 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 0.6691 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 278186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278186 -486.20417 -486.20417 22.600081 -628.16834 562.62524 133.34335 -486.20417 0 278200 -486.20435 -486.20435 10.06361 35.975203 -4.3384529 -1.4459197 -486.20435 0 278300 -486.20437 -486.20437 1.5965993 -0.98089578 2.0485462 3.7221475 -486.20437 0 278400 -486.20437 -486.20437 -1.3782111 0.80797627 2.728112 -7.6707217 -486.20437 0 278500 -486.20437 -486.20437 -0.21345421 0.312399 -0.5741711 -0.37859053 -486.20437 0 278600 -486.20437 -486.20437 0.0020657479 -0.065427219 0.083317387 -0.011692924 -486.20437 0 278700 -486.20437 -486.20437 7.2734798e-05 -4.0702744e-05 -0.0023037447 0.0025626519 -486.20437 0 278729 -486.20437 -486.20437 -1.2034934e-05 -0.00022648128 -0.00018178809 0.00037216456 -486.20437 0 Loop time of 10.5305 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.204172148 -486.204369898 -486.204369898 Force two-norm initial, final = 0.680404 3.94237e-07 Force max component initial, final = 0.499166 2.95729e-07 Final line search alpha, max atom move = 1 2.95729e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.398 | 9.398 | 9.398 | 0.0 | 89.25 Neigh | 0.31388 | 0.31388 | 0.31388 | 0.0 | 2.98 Comm | 0.24958 | 0.24958 | 0.24958 | 0.0 | 2.37 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.20 Other | | 0.5471 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 278729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278729 -486.15166 -486.15166 110.49215 -786.26581 597.27881 520.46344 -486.15166 0 278800 -486.15243 -486.15243 -0.15987383 3.4559062 -4.101729 0.16620126 -486.15243 0 278900 -486.15244 -486.15244 0.3356451 0.3380357 1.1879879 -0.51908836 -486.15244 0 279000 -486.15244 -486.15244 0.13759373 -0.81899131 0.72254297 0.50922952 -486.15244 0 279100 -486.15244 -486.15244 0.68903279 0.75424723 0.33101685 0.98183429 -486.15244 0 279200 -486.15244 -486.15244 0.0074251511 0.0050805979 -0.0020060113 0.019200867 -486.15244 0 279300 -486.15244 -486.15244 0.0001232878 -0.00041586472 -7.0156683e-05 0.0008558848 -486.15244 0 279357 -486.15244 -486.15244 -0.00044019248 -0.00011103673 -0.00079006639 -0.00041947432 -486.15244 0 Loop time of 12.2416 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 = -486.15166319 -486.152442759 -486.152442759 Force two-norm initial, final = 0.898617 7.18098e-07 Force max component initial, final = 0.624804 6.27706e-07 Final line search alpha, max atom move = 1 6.27706e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 89.22 Neigh | 0.17734 | 0.17734 | 0.17734 | 0.0 | 1.45 Comm | 0.26043 | 0.26043 | 0.26043 | 0.0 | 2.13 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.01 Other | | 0.8805 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 279357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279357 -486.07373 -486.07373 168.97138 -4.1289346 -252.61471 763.65779 -486.07373 0 279400 -486.07496 -486.07496 -6.7771474 -0.9952873 -21.138448 1.8022934 -486.07496 0 279500 -486.07501 -486.07501 0.99534028 -2.6851438 3.9934284 1.6777363 -486.07501 0 279600 -486.07501 -486.07501 -0.034623412 -0.050577383 -0.058402443 0.0051095892 -486.07501 0 279700 -486.07501 -486.07501 0.0049587333 0.00031158789 0.0029318838 0.011632728 -486.07501 0 279800 -486.07501 -486.07501 -1.987069e-05 -9.6300094e-05 -7.5358849e-05 0.00011204687 -486.07501 0 279900 -486.07501 -486.07501 -7.8162213e-08 6.7620946e-07 -1.0357075e-06 1.2501144e-07 -486.07501 0 279923 -486.07501 -486.07501 -1.9130474e-09 -1.1816511e-08 1.1838675e-09 4.8935018e-09 -486.07501 0 Loop time of 11.2529 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.073733409 -486.075009683 -486.075009683 Force two-norm initial, final = 0.672038 3.57202e-11 Force max component initial, final = 0.606877 9.39148e-12 Final line search alpha, max atom move = 1 9.39148e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.761 | 9.761 | 9.761 | 0.0 | 86.74 Neigh | 0.49085 | 0.49085 | 0.49085 | 0.0 | 4.36 Comm | 0.31164 | 0.31164 | 0.31164 | 0.0 | 2.77 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.19 Other | | 0.6674 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 279923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279923 -485.98061 -485.98061 206.67123 -850.28269 516.69433 953.60204 -485.98061 0 280000 -485.98262 -485.98262 2.6193631 29.176911 16.774974 -38.093796 -485.98262 0 280100 -485.98266 -485.98266 -3.015268 -13.37551 2.3114076 2.0182986 -485.98266 0 280200 -485.98266 -485.98266 -0.42425103 -0.80714763 -0.26281941 -0.20278605 -485.98266 0 280300 -485.98266 -485.98266 0.089423916 0.3468488 0.16522701 -0.24380406 -485.98266 0 280400 -485.98266 -485.98266 -0.023443207 -0.051571617 0.0089807111 -0.027738715 -485.98266 0 280489 -485.98266 -485.98266 -0.0062695309 0.037244421 0.041585222 -0.097638236 -485.98266 0 Loop time of 11.3951 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.980611099 -485.982660514 -485.982660514 Force two-norm initial, final = 1.12426 9.08815e-05 Force max component initial, final = 0.757898 7.75909e-05 Final line search alpha, max atom move = 1 7.75909e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8415 | 9.8415 | 9.8415 | 0.0 | 86.37 Neigh | 0.6451 | 0.6451 | 0.6451 | 0.0 | 5.66 Comm | 0.36651 | 0.36651 | 0.36651 | 0.0 | 3.22 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.5405 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 280489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280489 -485.87517 -485.87517 228.02966 -873.60131 485.41273 1072.2776 -485.87517 0 280500 -485.87718 -485.87718 241.31055 78.639847 386.94892 258.34289 -485.87718 0 280600 -485.8777 -485.8777 4.3201537 -8.3696784 21.666623 -0.33648359 -485.8777 0 280700 -485.87771 -485.87771 -3.6977317 -5.103853 -1.1438626 -4.8454796 -485.87771 0 280800 -485.87771 -485.87771 0.84901279 0.87675393 0.84655324 0.8237312 -485.87771 0 280900 -485.87771 -485.87771 0.1538307 -0.038513649 0.063575386 0.43643037 -485.87771 0 281000 -485.87771 -485.87771 -0.0012089319 0.0059418585 -0.0061778796 -0.0033907745 -485.87771 0 281010 -485.87771 -485.87771 0.0026944685 -0.00079737209 -0.00021499874 0.0090957765 -485.87771 0 Loop time of 10.6155 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 = -485.87516786 -485.8777124 -485.8777124 Force two-norm initial, final = 1.19988 7.49007e-06 Force max component initial, final = 0.852321 7.22902e-06 Final line search alpha, max atom move = 1 7.22902e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9666 | 8.9666 | 8.9666 | 0.0 | 84.47 Neigh | 0.59343 | 0.59343 | 0.59343 | 0.0 | 5.59 Comm | 0.29001 | 0.29001 | 0.29001 | 0.0 | 2.73 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.01 Other | | 0.764 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 281010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281010 -485.76872 -485.76872 229.22726 -833.52566 435.28928 1085.9182 -485.76872 0 281100 -485.77124 -485.77124 23.758341 44.196177 24.220105 2.8587419 -485.77124 0 281200 -485.77125 -485.77125 1.0332334 1.7938682 -1.8657535 3.1715856 -485.77125 0 281300 -485.77125 -485.77125 -0.11371235 -0.21746636 0.2699861 -0.39365678 -485.77125 0 281400 -485.77125 -485.77125 -4.5234961e-06 -0.00055287165 -0.00033921753 0.0008785187 -485.77125 0 281500 -485.77125 -485.77125 2.4031134e-05 2.1256948e-05 2.8351483e-05 2.2484972e-05 -485.77125 0 281600 -485.77125 -485.77125 -2.6976148e-09 1.1779983e-08 -3.4106997e-08 1.4234169e-08 -485.77125 0 281700 -485.77125 -485.77125 -2.7458255e-09 -1.5760625e-08 1.2107782e-08 -4.5846332e-09 -485.77125 0 281788 -485.77125 -485.77125 6.0820209e-11 -1.4616538e-09 1.2476546e-09 3.9645992e-10 -485.77125 0 Loop time of 15.2977 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.768716945 -485.771254059 -485.771254059 Force two-norm initial, final = 1.17837 3.63711e-12 Force max component initial, final = 0.863283 1.16249e-12 Final line search alpha, max atom move = 1 1.16249e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.472 | 13.472 | 13.472 | 0.0 | 88.06 Neigh | 0.30571 | 0.30571 | 0.30571 | 0.0 | 2.00 Comm | 0.41373 | 0.41373 | 0.41373 | 0.0 | 2.70 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 1.105 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 281788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281788 -485.67023 -485.67023 214.73737 -739.75304 372.05427 1011.9109 -485.67023 0 281800 -485.67201 -485.67201 33.383966 74.410109 61.547967 -35.806178 -485.67201 0 281900 -485.67238 -485.67238 0.4861019 10.28893 8.3568901 -17.187514 -485.67238 0 282000 -485.67239 -485.67239 1.7902654 0.8451448 2.1198272 2.4058241 -485.67239 0 282100 -485.67239 -485.67239 -0.085175522 0.19992188 0.43121401 -0.88666246 -485.67239 0 282200 -485.67239 -485.67239 -0.96975433 -2.8812317 -0.23027952 0.20224821 -485.67239 0 282300 -485.67239 -485.67239 -0.0010576373 0.0010554305 -0.0058111322 0.0015827899 -485.67239 0 282400 -485.67239 -485.67239 -5.507607e-05 1.5831512e-05 0.00035533755 -0.00053639727 -485.67239 0 282500 -485.67239 -485.67239 -2.7319023e-05 -2.7497362e-05 -2.7173406e-05 -2.7286301e-05 -485.67239 0 282589 -485.67239 -485.67239 1.6707439e-07 1.2856649e-07 1.4119373e-07 2.3146296e-07 -485.67239 0 Loop time of 15.8249 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.670234312 -485.672387596 -485.672387596 Force two-norm initial, final = 1.07388 2.57243e-10 Force max component initial, final = 0.804561 1.84014e-10 Final line search alpha, max atom move = 1 1.84014e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.486 | 13.486 | 13.486 | 0.0 | 85.22 Neigh | 0.41789 | 0.41789 | 0.41789 | 0.0 | 2.64 Comm | 0.53454 | 0.53454 | 0.53454 | 0.0 | 3.38 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.14 Other | | 1.364 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 282589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282589 -485.58694 -485.58694 187.50197 -605.16984 292.66532 875.01043 -485.58694 0 282600 -485.58816 -485.58816 9.9282219 129.05227 -230.45698 131.18938 -485.58816 0 282700 -485.58849 -485.58849 -4.1567969 1.0607773 5.0790206 -18.610189 -485.58849 0 282800 -485.58849 -485.58849 -0.44207784 -0.60422204 -0.21167685 -0.51033462 -485.58849 0 282900 -485.58849 -485.58849 0.049774444 -0.030113679 0.18541787 -0.0059808548 -485.58849 0 283000 -485.58849 -485.58849 -0.0024995661 0.01242454 -0.00026266409 -0.019660574 -485.58849 0 283100 -485.58849 -485.58849 -0.00047696616 0.00039169584 -0.0020505109 0.00022791655 -485.58849 0 283200 -485.58849 -485.58849 0.00017602405 0.0001294892 0.00020876653 0.00018981644 -485.58849 0 283300 -485.58849 -485.58849 9.3741832e-06 9.3260903e-06 9.4255184e-06 9.370941e-06 -485.58849 0 283400 -485.58849 -485.58849 -2.9355838e-08 -3.4056733e-08 1.3104124e-08 -6.7114905e-08 -485.58849 0 283437 -485.58849 -485.58849 -1.7691765e-09 -1.8622749e-09 2.5751557e-09 -6.0204102e-09 -485.58849 0 Loop time of 16.7379 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.586943573 -485.588491357 -485.588491357 Force two-norm initial, final = 0.906552 7.66869e-12 Force max component initial, final = 0.695804 4.78698e-12 Final line search alpha, max atom move = 1 4.78698e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.702 | 14.702 | 14.702 | 0.0 | 87.84 Neigh | 0.44051 | 0.44051 | 0.44051 | 0.0 | 2.63 Comm | 0.50954 | 0.50954 | 0.50954 | 0.0 | 3.04 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 1.083 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 283437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283437 -485.52416 -485.52416 139.30641 -447.49276 215.17833 650.23366 -485.52416 0 283500 -485.52501 -485.52501 33.358305 28.072512 23.82197 48.180432 -485.52501 0 283600 -485.52503 -485.52503 -2.3469039 -3.1560723 0.93839719 -4.8230365 -485.52503 0 283700 -485.52503 -485.52503 -1.0253465 0.78158086 -2.8721217 -0.98549862 -485.52503 0 283800 -485.52503 -485.52503 0.15915538 0.38917211 0.86066089 -0.77236686 -485.52503 0 283900 -485.52503 -485.52503 0.065386541 0.05775069 0.050087265 0.088321668 -485.52503 0 284000 -485.52503 -485.52503 -0.0038517319 0.00039560679 -0.0062457015 -0.005705101 -485.52503 0 284100 -485.52503 -485.52503 0.00032247479 0.0019883025 -0.0013860521 0.00036517393 -485.52503 0 284200 -485.52503 -485.52503 -2.5040193e-07 -4.2228672e-06 1.2166275e-05 -8.6946137e-06 -485.52503 0 284300 -485.52503 -485.52503 1.2575943e-09 1.3784479e-08 5.0258073e-10 -1.0514277e-08 -485.52503 0 284338 -485.52503 -485.52503 2.1918488e-09 4.6982874e-09 2.2740527e-08 -2.0863268e-08 -485.52503 0 Loop time of 17.4306 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.524156376 -485.525027564 -485.525027564 Force two-norm initial, final = 0.672973 3.00293e-11 Force max component initial, final = 0.517124 1.80855e-11 Final line search alpha, max atom move = 1 1.80855e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.164 | 15.164 | 15.164 | 0.0 | 87.00 Neigh | 0.3099 | 0.3099 | 0.3099 | 0.0 | 1.78 Comm | 0.49017 | 0.49017 | 0.49017 | 0.0 | 2.81 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.13 Other | | 1.444 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284338 -485.48546 -485.48546 118.73025 -235.14812 159.06837 432.2705 -485.48546 0 284400 -485.48582 -485.48582 -0.19994416 -23.518343 15.091225 7.8272848 -485.48582 0 284500 -485.48582 -485.48582 -1.1344194 -0.75974848 -3.8810626 1.2375528 -485.48582 0 284600 -485.48582 -485.48582 -0.30585387 -1.1258323 0.43804652 -0.22977582 -485.48582 0 284700 -485.48582 -485.48582 -0.2097308 -0.15875424 -0.22825355 -0.2421846 -485.48582 0 284750 -485.48582 -485.48582 -0.0015046131 -0.0036965387 -0.002860566 0.0020432654 -485.48582 0 Loop time of 8.29745 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.485458553 -485.485823976 -485.485823976 Force two-norm initial, final = 0.425548 8.50692e-06 Force max component initial, final = 0.34381 2.94052e-06 Final line search alpha, max atom move = 1 2.94052e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3984 | 7.3984 | 7.3984 | 0.0 | 89.16 Neigh | 0.29556 | 0.29556 | 0.29556 | 0.0 | 3.56 Comm | 0.19621 | 0.19621 | 0.19621 | 0.0 | 2.36 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0213 | 0.0213 | 0.0213 | 0.0 | 0.26 Other | | 0.3858 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 284750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284750 -485.4726 -485.4726 33.73624 -80.85732 46.752957 135.31308 -485.4726 0 284800 -485.47265 -485.47265 -0.93389154 10.661606 -0.20240972 -13.260871 -485.47265 0 284900 -485.47265 -485.47265 -0.6015127 -0.639384 0.23029107 -1.3954452 -485.47265 0 285000 -485.47265 -485.47265 -0.50722905 0.27445111 -1.5810736 -0.2150647 -485.47265 0 285100 -485.47265 -485.47265 -0.51807047 -0.72098995 0.10340634 -0.93662781 -485.47265 0 285200 -485.47265 -485.47265 -0.065000624 0.030155988 -0.070274294 -0.15488357 -485.47265 0 285297 -485.47265 -485.47265 0.0019072224 0.00088776261 0.0041850911 0.00064881353 -485.47265 0 Loop time of 10.5411 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.472600986 -485.472649532 -485.472649532 Force two-norm initial, final = 0.136932 5.56322e-06 Force max component initial, final = 0.10763 3.32891e-06 Final line search alpha, max atom move = 1 3.32891e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4085 | 9.4085 | 9.4085 | 0.0 | 89.26 Neigh | 0.15652 | 0.15652 | 0.15652 | 0.0 | 1.48 Comm | 0.34131 | 0.34131 | 0.34131 | 0.0 | 3.24 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.01 Other | | 0.6334 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 285297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285297 -485.48579 -485.48579 -30.487198 92.153382 -46.391089 -137.22389 -485.48579 0 285300 -485.4858 -485.4858 9.9942395 -64.935704 144.73588 -49.817461 -485.4858 0 285400 -485.48584 -485.48584 0.22521601 0.1275163 -0.13253339 0.68066512 -485.48584 0 285500 -485.48584 -485.48584 0.098246779 1.0782208 -0.30411735 -0.4793631 -485.48584 0 285600 -485.48584 -485.48584 0.32895034 0.39693901 0.21581919 0.37409281 -485.48584 0 285700 -485.48584 -485.48584 -0.030501939 0.00070047798 -0.073516431 -0.018689864 -485.48584 0 285800 -485.48584 -485.48584 0.00072191785 0.00086493924 0.0008927492 0.00040806511 -485.48584 0 285900 -485.48584 -485.48584 -1.1903043e-06 -1.6114534e-06 -7.3732707e-07 -1.2221323e-06 -485.48584 0 286000 -485.48584 -485.48584 1.2387137e-08 1.7461832e-08 5.7077956e-09 1.3991785e-08 -485.48584 0 286049 -485.48584 -485.48584 2.1111646e-09 6.3041945e-09 -4.4567766e-09 4.4860759e-09 -485.48584 0 Loop time of 14.5528 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.485786693 -485.485838147 -485.485838147 Force two-norm initial, final = 0.142836 1.11971e-11 Force max component initial, final = 0.109153 5.01433e-12 Final line search alpha, max atom move = 1 5.01433e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.172 | 13.172 | 13.172 | 0.0 | 90.51 Neigh | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.87 Comm | 0.38279 | 0.38279 | 0.38279 | 0.0 | 2.63 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 0.01 Other | | 0.8693 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 286049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286049 -485.52467 -485.52467 -81.738872 281.80138 -147.30514 -379.71286 -485.52467 0 286100 -485.52499 -485.52499 0.58013362 -28.281308 35.488523 -5.4668138 -485.52499 0 286200 -485.525 -485.525 1.3012599 0.66596058 4.1113273 -0.87350806 -485.525 0 286300 -485.525 -485.525 -0.72664831 -0.80997629 -1.2347405 -0.13522811 -485.525 0 286400 -485.525 -485.525 -0.0019407685 -0.00091133157 -0.0030717356 -0.0018392384 -485.525 0 286500 -485.525 -485.525 4.007594e-07 -7.794808e-06 5.4602044e-06 3.5368817e-06 -485.525 0 286575 -485.525 -485.525 1.0198708e-08 -2.642045e-09 3.9258887e-09 2.9312279e-08 -485.525 0 Loop time of 10.3088 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 = -485.524665551 -485.524999196 -485.524999196 Force two-norm initial, final = 0.408185 3.08423e-11 Force max component initial, final = 0.302031 2.33164e-11 Final line search alpha, max atom move = 1 2.33164e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1962 | 9.1962 | 9.1962 | 0.0 | 89.21 Neigh | 0.15252 | 0.15252 | 0.15252 | 0.0 | 1.48 Comm | 0.32135 | 0.32135 | 0.32135 | 0.0 | 3.12 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.01 Other | | 0.6373 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 286575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286575 -485.58716 -485.58716 -115.37327 452.25529 -199.46324 -598.91185 -485.58716 0 286600 -485.58792 -485.58792 -95.539284 -61.743187 -140.24085 -84.633812 -485.58792 0 286700 -485.588 -485.588 1.7744991 -0.13353532 7.2420108 -1.7849781 -485.588 0 286800 -485.588 -485.588 0.69576764 1.9654322 -0.94465725 1.066528 -485.588 0 286900 -485.588 -485.588 0.78168216 2.2061385 0.72421906 -0.58531112 -485.588 0 287000 -485.588 -485.588 0.19345259 0.2991032 0.1433401 0.13791447 -485.588 0 287100 -485.588 -485.588 -0.0010659113 -0.0020757921 0.0062120148 -0.0073339564 -485.588 0 287200 -485.588 -485.588 -0.0027427942 -0.0034814236 -0.00088193625 -0.0038650228 -485.588 0 287300 -485.588 -485.588 1.0170783e-06 -0.00013077779 -0.00017592977 0.0003097588 -485.588 0 287400 -485.588 -485.588 9.4365655e-08 1.667903e-07 4.2974157e-08 7.3332505e-08 -485.588 0 287500 -485.588 -485.588 -1.9344822e-09 -2.9458378e-10 -3.3211108e-09 -2.1877519e-09 -485.588 0 287596 -485.588 -485.588 -3.8472909e-10 1.1842522e-09 -1.9007047e-09 -4.3773477e-10 -485.588 0 Loop time of 20.0932 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.587163911 -485.587997585 -485.587997585 Force two-norm initial, final = 0.640043 2.83702e-12 Force max component initial, final = 0.47636 1.51178e-12 Final line search alpha, max atom move = 1 1.51178e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.68 | 17.68 | 17.68 | 0.0 | 87.99 Neigh | 0.55615 | 0.55615 | 0.55615 | 0.0 | 2.77 Comm | 0.42004 | 0.42004 | 0.42004 | 0.0 | 2.09 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.01 Other | | 1.434 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 287596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287596 -485.66989 -485.66989 -173.71277 593.13881 -281.06207 -833.21507 -485.66989 0 287600 -485.67083 -485.67083 298.53936 429.57481 24.970829 441.07243 -485.67083 0 287700 -485.67138 -485.67138 -4.3187365 -9.4628816 5.257677 -8.751005 -485.67138 0 287800 -485.67139 -485.67139 -0.26136269 1.8204937 -3.7708252 1.1662435 -485.67139 0 287900 -485.67139 -485.67139 2.2725566 2.5671193 1.3600914 2.8904591 -485.67139 0 288000 -485.67139 -485.67139 0.0064225988 -0.0036603788 0.0075196952 0.01540848 -485.67139 0 288004 -485.67139 -485.67139 -0.014947513 -0.025545006 -0.012331536 -0.0069659957 -485.67139 0 Loop time of 8.54245 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.669894063 -485.671393981 -485.671393981 Force two-norm initial, final = 0.871934 4.00469e-05 Force max component initial, final = 0.662668 2.031e-05 Final line search alpha, max atom move = 1 2.031e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8866 | 6.8866 | 6.8866 | 0.0 | 80.62 Neigh | 0.63792 | 0.63792 | 0.63792 | 0.0 | 7.47 Comm | 0.26887 | 0.26887 | 0.26887 | 0.0 | 3.15 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.01 Other | | 0.748 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 80 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 : 288004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288004 -485.76773 -485.76773 -191.68054 718.82907 -341.60734 -952.26334 -485.76773 0 288100 -485.76978 -485.76978 -28.081249 10.068865 -36.044211 -58.268401 -485.76978 0 288200 -485.76979 -485.76979 0.015116154 0.49126173 -0.21829711 -0.22761615 -485.76979 0 288300 -485.76979 -485.76979 -1.3973438 -0.68026718 -1.8913511 -1.6204129 -485.76979 0 288400 -485.76979 -485.76979 -0.15457798 -0.0093375177 -0.34037373 -0.11402269 -485.76979 0 288500 -485.76979 -485.76979 0.0010638256 0.00081925128 0.00069725243 0.001674973 -485.76979 0 288588 -485.76979 -485.76979 1.2949576e-07 -2.7766452e-05 -1.5170482e-05 4.3325421e-05 -485.76979 0 Loop time of 11.625 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.767729218 -485.76978871 -485.76978871 Force two-norm initial, final = 1.02004 1.14848e-07 Force max component initial, final = 0.757264 3.44574e-08 Final line search alpha, max atom move = 1 3.44574e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.138 | 10.138 | 10.138 | 0.0 | 87.21 Neigh | 0.29107 | 0.29107 | 0.29107 | 0.0 | 2.50 Comm | 0.35217 | 0.35217 | 0.35217 | 0.0 | 3.03 Output | 0.016519 | 0.016519 | 0.016519 | 0.0 | 0.14 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.01 Other | | 0.8257 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288588 -485.87349 -485.87349 -238.95612 767.24539 -415.09853 -1069.0152 -485.87349 0 288600 -485.87549 -485.87549 -36.910027 -42.140987 -97.182241 28.593148 -485.87549 0 288700 -485.87598 -485.87598 13.216283 19.907151 17.554629 2.1870698 -485.87598 0 288800 -485.87599 -485.87599 0.7407125 1.8464815 0.078652564 0.29700344 -485.87599 0 288900 -485.87599 -485.87599 0.89889126 1.0960587 1.5549076 0.04570747 -485.87599 0 289000 -485.87599 -485.87599 -0.03162517 0.20239597 -0.28449768 -0.012773797 -485.87599 0 289100 -485.87599 -485.87599 -0.00088853867 -0.0019518238 0.00062293713 -0.0013367293 -485.87599 0 289200 -485.87599 -485.87599 -7.7809846e-07 1.68975e-06 -9.7416191e-07 -3.0498835e-06 -485.87599 0 289300 -485.87599 -485.87599 -6.6818048e-10 -4.2535405e-09 -3.1577715e-09 5.4067705e-09 -485.87599 0 289302 -485.87599 -485.87599 1.4548504e-07 1.9457303e-07 6.5791868e-08 1.7609021e-07 -485.87599 0 Loop time of 14.1436 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.87348834 -485.87598772 -485.87598772 Force two-norm initial, final = 1.13187 2.17099e-10 Force max component initial, final = 0.850003 1.54642e-10 Final line search alpha, max atom move = 1 1.54642e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.318 | 12.318 | 12.318 | 0.0 | 87.10 Neigh | 0.58552 | 0.58552 | 0.58552 | 0.0 | 4.14 Comm | 0.31744 | 0.31744 | 0.31744 | 0.0 | 2.24 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.01 Other | | 0.9202 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 289302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289302 -485.97796 -485.97796 -229.47615 827.24608 -476.91809 -1038.7564 -485.97796 0 289400 -485.9804 -485.9804 10.685906 3.2016007 14.228174 14.627944 -485.9804 0 289500 -485.98041 -485.98041 -1.351319 -1.650903 -1.3698169 -1.0332371 -485.98041 0 289600 -485.98042 -485.98042 -0.027307722 0.031331169 -0.051233146 -0.062021189 -485.98042 0 289700 -485.98042 -485.98042 -0.00032986249 -0.00043241831 8.3747261e-05 -0.00064091641 -485.98042 0 289800 -485.98042 -485.98042 -1.3522365e-05 -4.0157459e-05 1.0469788e-05 -1.0879422e-05 -485.98042 0 289900 -485.98042 -485.98042 1.6502825e-07 1.5449905e-07 6.6061139e-08 2.7452456e-07 -485.98042 0 290000 -485.98042 -485.98042 1.1217344e-08 1.5963877e-09 1.4470331e-08 1.7585315e-08 -485.98042 0 290043 -485.98042 -485.98042 5.4285375e-09 5.5809905e-09 4.8852911e-09 5.819331e-09 -485.98042 0 Loop time of 14.8406 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.977956294 -485.980415227 -485.980415227 Force two-norm initial, final = 1.15467 1.04706e-11 Force max component initial, final = 0.825817 4.62698e-12 Final line search alpha, max atom move = 1 4.62698e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.078 | 13.078 | 13.078 | 0.0 | 88.12 Neigh | 0.48957 | 0.48957 | 0.48957 | 0.0 | 3.30 Comm | 0.39939 | 0.39939 | 0.39939 | 0.0 | 2.69 Output | 0.04116 | 0.04116 | 0.04116 | 0.0 | 0.28 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.8309 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 71 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 : 290043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290043 -486.07036 -486.07036 -215.44409 800.42938 -519.16917 -927.59246 -486.07036 0 290100 -486.07226 -486.07226 -41.728767 -47.103338 -38.696146 -39.386817 -486.07226 0 290200 -486.07234 -486.07234 -3.7900497 4.0368385 -8.2209 -7.1860878 -486.07234 0 290300 -486.07234 -486.07234 1.2375124 1.2066579 -1.2846239 3.7905033 -486.07234 0 290400 -486.07234 -486.07234 0.13434157 0.15485852 0.072192893 0.17597328 -486.07234 0 290500 -486.07234 -486.07234 0.15497167 0.23130804 -0.066747309 0.30035427 -486.07234 0 290600 -486.07234 -486.07234 -0.00021766364 0.00080591434 -0.0023326985 0.00087379329 -486.07234 0 290700 -486.07234 -486.07234 1.3923116e-06 1.0849277e-06 1.5276361e-05 -1.2184354e-05 -486.07234 0 290800 -486.07234 -486.07234 -1.9896539e-07 -2.1058327e-07 -1.480267e-07 -2.3828619e-07 -486.07234 0 290900 -486.07234 -486.07234 -5.6828417e-09 -1.2404038e-08 -1.5657114e-08 1.1012627e-08 -486.07234 0 290936 -486.07234 -486.07234 5.9725036e-09 2.3591055e-09 -2.9298693e-09 1.8488275e-08 -486.07234 0 Loop time of 17.9702 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.070356791 -486.072344595 -486.072344595 Force two-norm initial, final = 1.08509 2.05132e-11 Force max component initial, final = 0.737336 1.46978e-11 Final line search alpha, max atom move = 1 1.46978e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.439 | 15.439 | 15.439 | 0.0 | 85.91 Neigh | 0.77103 | 0.77103 | 0.77103 | 0.0 | 4.29 Comm | 0.66257 | 0.66257 | 0.66257 | 0.0 | 3.69 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.01 Other | | 1.095 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 290936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290936 -486.13841 -486.13841 -147.98779 724.41296 -495.91597 -672.46036 -486.13841 0 291000 -486.13952 -486.13952 -52.458772 -74.894058 -71.050047 -11.43221 -486.13952 0 291100 -486.13955 -486.13955 -1.5234646 0.38120113 -1.974222 -2.977373 -486.13955 0 291200 -486.13955 -486.13955 -0.042724502 0.27621921 -0.14374817 -0.26064454 -486.13955 0 291300 -486.13955 -486.13955 0.030916536 -0.035671828 -0.003443468 0.1318649 -486.13955 0 291400 -486.13955 -486.13955 6.426369e-05 -0.0011541725 0.0013143925 3.2571064e-05 -486.13955 0 291500 -486.13955 -486.13955 0.00025872801 0.00067986925 0.00037325482 -0.00027694003 -486.13955 0 291600 -486.13955 -486.13955 9.8913261e-08 -2.1898611e-06 2.7171045e-06 -2.3050365e-07 -486.13955 0 291700 -486.13955 -486.13955 -5.081992e-09 2.5088018e-08 4.525488e-08 -8.5588874e-08 -486.13955 0 291800 -486.13955 -486.13955 4.743532e-09 1.8053901e-08 8.1749644e-09 -1.199827e-08 -486.13955 0 291832 -486.13955 -486.13955 -1.0806758e-09 -1.0364009e-08 -9.0122069e-09 1.6134189e-08 -486.13955 0 Loop time of 17.7998 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.138411813 -486.139548296 -486.139548296 Force two-norm initial, final = 0.89703 1.88535e-11 Force max component initial, final = 0.575756 1.28245e-11 Final line search alpha, max atom move = 1 1.28245e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 87.94 Neigh | 0.46372 | 0.46372 | 0.46372 | 0.0 | 2.61 Comm | 0.59156 | 0.59156 | 0.59156 | 0.0 | 3.32 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.042801 | 0.042801 | 0.042801 | 0.0 | 0.24 Other | | 1.047 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 291832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291832 -486.17103 -486.17103 -60.289933 610.73691 -468.64897 -322.95774 -486.17103 0 291900 -486.17138 -486.17138 3.0053094 5.747517 5.6443423 -2.3759312 -486.17138 0 292000 -486.17139 -486.17139 0.50499666 0.18949053 0.49646631 0.82903316 -486.17139 0 292100 -486.17139 -486.17139 -0.3581921 -0.30460785 -1.0211149 0.25114647 -486.17139 0 292200 -486.17139 -486.17139 -0.0038661419 -0.0036634086 -0.0034596903 -0.0044753269 -486.17139 0 292300 -486.17139 -486.17139 6.2742883e-05 0.00012790437 -5.3358094e-06 6.566009e-05 -486.17139 0 292400 -486.17139 -486.17139 -3.0879449e-06 -1.4059649e-06 -4.8166411e-06 -3.0412287e-06 -486.17139 0 Loop time of 11.303 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 = -486.171030783 -486.171388014 -486.171388014 Force two-norm initial, final = 0.669456 4.73592e-09 Force max component initial, final = 0.485365 3.82853e-09 Final line search alpha, max atom move = 1 3.82853e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7224 | 9.7224 | 9.7224 | 0.0 | 86.02 Neigh | 0.46331 | 0.46331 | 0.46331 | 0.0 | 4.10 Comm | 0.3301 | 0.3301 | 0.3301 | 0.0 | 2.92 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.01 Other | | 0.7857 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 292400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292400 -486.15909 -486.15909 30.138213 414.71745 -428.98965 104.68684 -486.15909 0 292500 -486.15921 -486.15921 1.4138128 1.2353091 -1.5252047 4.531334 -486.15921 0 292600 -486.15921 -486.15921 0.19749393 -1.2947076 0.69649278 1.1906966 -486.15921 0 292700 -486.15921 -486.15921 -0.9904659 -1.952028 -0.62827986 -0.39108981 -486.15921 0 292800 -486.15921 -486.15921 0.0021730712 0.017152262 0.016689488 -0.027322536 -486.15921 0 292900 -486.15921 -486.15921 0.0046221893 0.003336948 0.0070460429 0.0034835769 -486.15921 0 293000 -486.15921 -486.15921 2.0154092e-05 1.579863e-05 2.5089989e-05 1.9573659e-05 -486.15921 0 293100 -486.15921 -486.15921 1.8608067e-07 2.5346354e-07 1.4123384e-07 1.6354465e-07 -486.15921 0 293189 -486.15921 -486.15921 -6.5057963e-09 -7.2461327e-09 -4.9300288e-09 -7.3412275e-09 -486.15921 0 Loop time of 15.2304 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.159090978 -486.159213232 -486.159213232 Force two-norm initial, final = 0.483722 1.4575e-11 Force max component initial, final = 0.340913 5.83395e-12 Final line search alpha, max atom move = 1 5.83395e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.792 | 13.792 | 13.792 | 0.0 | 90.55 Neigh | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.83 Comm | 0.40133 | 0.40133 | 0.40133 | 0.0 | 2.64 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 0.01 Other | | 0.9089 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 293189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293189 -486.09897 -486.09897 124.09974 179.76049 -391.64985 584.18859 -486.09897 0 293200 -486.0996 -486.0996 -71.279567 -122.16634 -0.90901639 -90.763343 -486.0996 0 293300 -486.09978 -486.09978 -5.6451771 -2.6236336 -16.363971 2.0520734 -486.09978 0 293400 -486.09978 -486.09978 -0.88084239 0.73559696 1.2602782 -4.6384023 -486.09978 0 293500 -486.09978 -486.09978 0.10898092 -0.44922841 0.31027515 0.46589601 -486.09978 0 293600 -486.09978 -486.09978 -0.0051562107 -0.0062769534 -0.00026921808 -0.0089224606 -486.09978 0 293700 -486.09978 -486.09978 4.5542498e-05 -0.00018689408 -0.00013485196 0.00045837354 -486.09978 0 293800 -486.09978 -486.09978 3.4922777e-07 6.8252094e-07 4.4477843e-07 -7.9616041e-08 -486.09978 0 293900 -486.09978 -486.09978 7.343818e-09 8.3027607e-09 -4.8025667e-09 1.853126e-08 -486.09978 0 293988 -486.09978 -486.09978 7.6936522e-09 1.6945207e-08 -9.6844899e-09 1.582024e-08 -486.09978 0 Loop time of 15.6592 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.098970562 -486.099781421 -486.099781421 Force two-norm initial, final = 0.599656 2.34818e-11 Force max component initial, final = 0.464256 1.34666e-11 Final line search alpha, max atom move = 1 1.34666e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 88.56 Neigh | 0.37977 | 0.37977 | 0.37977 | 0.0 | 2.43 Comm | 0.4213 | 0.4213 | 0.4213 | 0.0 | 2.69 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.01 Other | | 0.9888 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 293988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293988 -485.99269 -485.99269 237.08355 -20.823249 -325.37826 1057.4522 -485.99269 0 294000 -485.9946 -485.9946 -92.321426 327.74721 -347.50825 -257.20324 -485.9946 0 294100 -485.99511 -485.99511 3.921704 3.5216471 4.6439358 3.599529 -485.99511 0 294200 -485.99511 -485.99511 -8.8739032 -0.060295949 -14.266274 -12.29514 -485.99511 0 294300 -485.99511 -485.99511 1.3994976 1.3784517 1.3708467 1.4491943 -485.99511 0 294400 -485.99511 -485.99511 0.00036449819 0.0044526662 0.0056748453 -0.009034017 -485.99511 0 294500 -485.99511 -485.99511 4.6776847e-07 1.1159927e-05 -1.6705705e-05 6.9490832e-06 -485.99511 0 294503 -485.99511 -485.99511 -3.931893e-05 -8.385316e-05 -4.9014136e-05 1.4910506e-05 -485.99511 0 Loop time of 10.4498 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 = -485.992685492 -485.995110997 -485.995110997 Force two-norm initial, final = 0.925362 7.84514e-08 Force max component initial, final = 0.840419 6.6655e-08 Final line search alpha, max atom move = 1 6.6655e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9501 | 8.9501 | 8.9501 | 0.0 | 85.65 Neigh | 0.45629 | 0.45629 | 0.45629 | 0.0 | 4.37 Comm | 0.28352 | 0.28352 | 0.28352 | 0.0 | 2.71 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.041869 | 0.041869 | 0.041869 | 0.0 | 0.40 Other | | 0.7178 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294503 -485.84821 -485.84821 316.04393 -284.70911 -243.69103 1476.5319 -485.84821 0 294600 -485.8527 -485.8527 -5.1662739 -3.1411184 -8.0691575 -4.2885458 -485.8527 0 294700 -485.85272 -485.85272 -0.94516026 0.28885894 -0.85771903 -2.2666207 -485.85272 0 294800 -485.85272 -485.85272 1.8603663 1.6332028 2.5868463 1.3610497 -485.85272 0 294900 -485.85272 -485.85272 -0.0025615337 -0.012230662 -0.009404164 0.013950225 -485.85272 0 295000 -485.85272 -485.85272 -0.00064765727 -0.0010767551 -0.00031102219 -0.00055519456 -485.85272 0 295028 -485.85272 -485.85272 -0.0015392426 -0.0028676912 -0.00061192505 -0.0011381116 -485.85272 0 Loop time of 10.6709 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 = -485.848213449 -485.852719644 -485.852719644 Force two-norm initial, final = 1.27349 2.56886e-06 Force max component initial, final = 1.17365 2.2802e-06 Final line search alpha, max atom move = 1 2.2802e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2564 | 9.2564 | 9.2564 | 0.0 | 86.74 Neigh | 0.46564 | 0.46564 | 0.46564 | 0.0 | 4.36 Comm | 0.31773 | 0.31773 | 0.31773 | 0.0 | 2.98 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.037905 | 0.037905 | 0.037905 | 0.0 | 0.36 Other | | 0.593 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 295028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295028 -485.67688 -485.67688 386.6144 -471.85593 -155.04986 1786.749 -485.67688 0 295100 -485.68319 -485.68319 -19.090175 -24.16505 -4.0746063 -29.03087 -485.68319 0 295200 -485.68326 -485.68326 -4.1149349 1.7620521 -7.5729826 -6.5338744 -485.68326 0 295300 -485.68327 -485.68327 1.0261517 0.12313585 1.8356652 1.119654 -485.68327 0 295400 -485.68327 -485.68327 -0.0018407005 0.20286861 0.16531624 -0.37370695 -485.68327 0 295500 -485.68327 -485.68327 -0.00068124341 -0.025226861 0.019397818 0.0037853123 -485.68327 0 295569 -485.68327 -485.68327 0.00034360255 0.00064692897 -3.9990241e-05 0.00042386893 -485.68327 0 Loop time of 10.9098 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.676875883 -485.683266812 -485.683266812 Force two-norm initial, final = 1.54859 1.2083e-06 Force max component initial, final = 1.4205 5.14552e-07 Final line search alpha, max atom move = 1 5.14552e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3728 | 9.3728 | 9.3728 | 0.0 | 85.91 Neigh | 0.51967 | 0.51967 | 0.51967 | 0.0 | 4.76 Comm | 0.21993 | 0.21993 | 0.21993 | 0.0 | 2.02 Output | 0.020571 | 0.020571 | 0.020571 | 0.0 | 0.19 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.7756 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 295569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295569 -485.49125 -485.49125 411.47291 -601.72804 -118.88021 1955.027 -485.49125 0 295600 -485.49822 -485.49822 42.066183 187.35072 -66.237351 5.0851825 -485.49822 0 295700 -485.49877 -485.49877 -12.875108 -10.280284 -12.654312 -15.690729 -485.49877 0 295800 -485.49877 -485.49877 0.71359545 1.5857493 1.3788022 -0.82376509 -485.49877 0 295900 -485.49877 -485.49877 0.98034 0.51202736 1.0182535 1.4107391 -485.49877 0 296000 -485.49877 -485.49877 0.15943323 0.048995196 -0.043304598 0.47260909 -485.49877 0 296100 -485.49877 -485.49877 -0.00017709201 0.0022663474 -0.0026384217 -0.00015920164 -485.49877 0 296200 -485.49877 -485.49877 0.00038994121 4.634427e-05 0.0006787185 0.00044476086 -485.49877 0 296255 -485.49877 -485.49877 7.3740143e-05 -0.00062446013 0.00010990501 0.00073577555 -485.49877 0 Loop time of 13.7479 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.49124731 -485.498770142 -485.498770142 Force two-norm initial, final = 1.70994 7.84497e-07 Force max component initial, final = 1.55464 5.84975e-07 Final line search alpha, max atom move = 1 5.84975e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 87.32 Neigh | 0.55595 | 0.55595 | 0.55595 | 0.0 | 4.04 Comm | 0.17866 | 0.17866 | 0.17866 | 0.0 | 1.30 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.16 Other | | 0.9863 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 296255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296255 -485.30281 -485.30281 415.8412 -704.45844 -69.905296 2021.8873 -485.30281 0 296300 -485.31032 -485.31032 7.7198492 71.151903 -10.612846 -37.37951 -485.31032 0 296400 -485.31062 -485.31062 -0.85149935 -6.9371131 -2.9740586 7.3566737 -485.31062 0 296500 -485.31062 -485.31062 0.12259736 -0.23530254 0.18046801 0.42262662 -485.31062 0 296600 -485.31062 -485.31062 0.064237218 0.10827137 -0.061897761 0.14633804 -485.31062 0 296700 -485.31062 -485.31062 8.0202521e-05 -0.0014653124 0.0010877269 0.00061819306 -485.31062 0 296800 -485.31062 -485.31062 1.8143855e-06 1.9587487e-06 1.9954326e-06 1.4889753e-06 -485.31062 0 296900 -485.31062 -485.31062 4.5644853e-07 3.0452616e-07 5.5045276e-07 5.1436667e-07 -485.31062 0 296901 -485.31062 -485.31062 -1.2251322e-07 -8.0586682e-07 3.626928e-07 7.5634343e-08 -485.31062 0 Loop time of 12.9227 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 = -485.302807076 -485.310623951 -485.310623951 Force two-norm initial, final = 1.78478 7.09122e-10 Force max component initial, final = 1.60822 6.41331e-10 Final line search alpha, max atom move = 1 6.41331e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.119 | 11.119 | 11.119 | 0.0 | 86.04 Neigh | 0.53445 | 0.53445 | 0.53445 | 0.0 | 4.14 Comm | 0.29833 | 0.29833 | 0.29833 | 0.0 | 2.31 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.17 Other | | 0.9492 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 65 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 : 296901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296901 -485.12163 -485.12163 396.94567 -748.64186 -36.722068 1976.2009 -485.12163 0 297000 -485.1289 -485.1289 5.1982254 -19.935768 35.698297 -0.16785263 -485.1289 0 297100 -485.12892 -485.12892 5.8947304 1.5403996 9.0830901 7.0607014 -485.12892 0 297200 -485.12892 -485.12892 1.1972147 1.8542921 0.47744385 1.2599081 -485.12892 0 297300 -485.12892 -485.12892 -0.00016888607 -0.0079473576 -0.017743039 0.025183739 -485.12892 0 297373 -485.12892 -485.12892 0.00010733225 0.0054434409 -0.0044616612 -0.00065978296 -485.12892 0 Loop time of 9.75931 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.1216348 -485.128922062 -485.128922062 Force two-norm initial, final = 1.75838 5.74831e-06 Force max component initial, final = 1.5723 4.33317e-06 Final line search alpha, max atom move = 1 4.33317e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3365 | 8.3365 | 8.3365 | 0.0 | 85.42 Neigh | 0.65967 | 0.65967 | 0.65967 | 0.0 | 6.76 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 2.64 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.5046 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 297373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297373 -484.95585 -484.95585 374.00566 -713.56774 -9.6276593 1845.2124 -484.95585 0 297400 -484.96157 -484.96157 -136.55832 -99.355061 -124.33051 -185.9894 -484.96157 0 297500 -484.96206 -484.96206 1.5290391 -7.0943058 6.780352 4.9010711 -484.96206 0 297600 -484.96206 -484.96206 -0.12209379 1.387044 -1.201477 -0.55184838 -484.96206 0 297700 -484.96206 -484.96206 0.0040091018 0.054540663 -0.085068345 0.042554987 -484.96206 0 297800 -484.96206 -484.96206 8.9126149e-06 0.00031720159 0.00032067164 -0.00061113539 -484.96206 0 297900 -484.96206 -484.96206 1.8960234e-06 1.8453268e-06 1.6692696e-06 2.173474e-06 -484.96206 0 298000 -484.96206 -484.96206 -3.4795542e-08 -6.2310404e-10 -5.0782438e-08 -5.2981083e-08 -484.96206 0 298003 -484.96206 -484.96206 1.3469304e-08 -3.7042447e-08 6.3799033e-08 1.3651326e-08 -484.96206 0 Loop time of 12.6658 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 = -484.955847838 -484.962064035 -484.962064035 Force two-norm initial, final = 1.64425 6.56181e-11 Force max component initial, final = 1.46848 5.07823e-11 Final line search alpha, max atom move = 1 5.07823e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.893 | 10.893 | 10.893 | 0.0 | 86.00 Neigh | 0.66265 | 0.66265 | 0.66265 | 0.0 | 5.23 Comm | 0.27667 | 0.27667 | 0.27667 | 0.0 | 2.18 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.8322 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298003 -484.81127 -484.81127 324.4118 -652.32744 3.8433069 1621.7195 -484.81127 0 298100 -484.81599 -484.81599 -27.3687 -47.69432 -6.9240808 -27.487698 -484.81599 0 298200 -484.81603 -484.81603 3.3566752 6.3938392 2.748786 0.92740043 -484.81603 0 298300 -484.81603 -484.81603 -1.0171527 -1.1473009 -1.8873026 -0.016854462 -484.81603 0 298400 -484.81603 -484.81603 0.014082885 0.046443227 0.10837103 -0.1125656 -484.81603 0 298500 -484.81603 -484.81603 -0.00033390274 -0.00023038908 0.00064810552 -0.0014194247 -484.81603 0 298600 -484.81603 -484.81603 -0.00025025546 -0.00030259845 -0.0001471143 -0.00030105364 -484.81603 0 298700 -484.81603 -484.81603 -1.0273922e-05 -2.0668274e-05 -1.2864524e-05 2.7110328e-06 -484.81603 0 298800 -484.81603 -484.81603 2.1126332e-09 7.6722165e-08 -7.5914089e-08 5.5298234e-09 -484.81603 0 298826 -484.81603 -484.81603 1.9784116e-09 9.0211762e-09 -1.2747374e-08 9.6614327e-09 -484.81603 0 Loop time of 16.4182 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.811267221 -484.816028352 -484.816028352 Force two-norm initial, final = 1.45189 2.28419e-11 Force max component initial, final = 1.29096 1.0149e-11 Final line search alpha, max atom move = 1 1.0149e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.466 | 14.466 | 14.466 | 0.0 | 88.11 Neigh | 0.63905 | 0.63905 | 0.63905 | 0.0 | 3.89 Comm | 0.49628 | 0.49628 | 0.49628 | 0.0 | 3.02 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.8147 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 298826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298826 -484.6918 -484.6918 260.59935 -548.70322 3.5924892 1326.9088 -484.6918 0 298900 -484.69499 -484.69499 -26.065507 -29.279198 -15.760031 -33.157293 -484.69499 0 299000 -484.69501 -484.69501 -0.497026 0.61988841 -0.06647577 -2.0444906 -484.69501 0 299100 -484.69501 -484.69501 -0.016317774 0.66893219 -0.084786779 -0.63309873 -484.69501 0 299200 -484.69501 -484.69501 -0.0091921762 0.02006518 -0.04589863 -0.0017430785 -484.69501 0 299285 -484.69501 -484.69501 0.00033166559 -0.00030379764 0.0019995695 -0.00070077508 -484.69501 0 Loop time of 9.30971 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.691798226 -484.69500874 -484.69500874 Force two-norm initial, final = 1.19349 2.40426e-06 Force max component initial, final = 1.05652 1.5923e-06 Final line search alpha, max atom move = 1 1.5923e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0606 | 8.0606 | 8.0606 | 0.0 | 86.58 Neigh | 0.35738 | 0.35738 | 0.35738 | 0.0 | 3.84 Comm | 0.25832 | 0.25832 | 0.25832 | 0.0 | 2.77 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.01 Other | | 0.6322 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 299285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299285 -484.60026 -484.60026 221.63947 -407.27245 12.983074 1059.2078 -484.60026 0 299300 -484.60187 -484.60187 -70.681774 -85.100069 -55.251334 -71.693918 -484.60187 0 299400 -484.6022 -484.6022 -0.29558665 -3.9826884 0.49739531 2.5985332 -484.6022 0 299500 -484.6022 -484.6022 0.13184858 2.7980988 -2.4401515 0.037598451 -484.6022 0 299600 -484.6022 -484.6022 0.089755172 -0.40714154 0.19428763 0.48211942 -484.6022 0 299700 -484.6022 -484.6022 0.0074791794 -0.021076013 0.031747939 0.011765612 -484.6022 0 299800 -484.6022 -484.6022 1.2854195e-07 -2.0991261e-07 6.7248224e-07 -7.6943794e-08 -484.6022 0 299900 -484.6022 -484.6022 1.2113181e-08 -5.4096017e-08 8.9511708e-08 9.2385104e-10 -484.6022 0 299996 -484.6022 -484.6022 -6.3024818e-09 1.1887168e-08 2.3633008e-09 -3.3157914e-08 -484.6022 0 Loop time of 13.9674 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.600255142 -484.602198941 -484.602198941 Force two-norm initial, final = 0.941423 2.83974e-11 Force max component initial, final = 0.843526 2.64045e-11 Final line search alpha, max atom move = 1 2.64045e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.468 | 12.468 | 12.468 | 0.0 | 89.27 Neigh | 0.42128 | 0.42128 | 0.42128 | 0.0 | 3.02 Comm | 0.25633 | 0.25633 | 0.25633 | 0.0 | 1.84 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.01 Other | | 0.8196 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 299996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299996 -484.53872 -484.53872 132.95347 -296.17922 -1.8956573 696.93529 -484.53872 0 300000 -484.5393 -484.5393 175.34287 325.78562 -39.084979 239.32797 -484.5393 0 300100 -484.53959 -484.53959 1.3649827 -8.2322137 9.2690446 3.0581172 -484.53959 0 300200 -484.5396 -484.5396 -0.67683068 -0.11970187 0.83562919 -2.7464194 -484.5396 0 300300 -484.5396 -484.5396 -0.46785802 -0.29490072 -0.48787674 -0.62079658 -484.5396 0 300400 -484.5396 -484.5396 0.21992713 0.417003 -0.062247445 0.30502584 -484.5396 0 300500 -484.5396 -484.5396 0.0096927634 0.007068851 0.069329411 -0.047319972 -484.5396 0 300600 -484.5396 -484.5396 -0.00074755702 0.0052841742 -0.00077091943 -0.0067559258 -484.5396 0 300700 -484.5396 -484.5396 7.6376061e-08 3.6714215e-06 8.1757782e-07 -4.2598711e-06 -484.5396 0 300800 -484.5396 -484.5396 -1.5380186e-07 8.6837231e-09 -3.4206123e-07 -1.2802808e-07 -484.5396 0 300862 -484.5396 -484.5396 1.0809548e-08 2.6447733e-09 2.1044743e-08 8.7391267e-09 -484.5396 0 Loop time of 16.9254 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.538722292 -484.539597495 -484.539597495 Force two-norm initial, final = 0.6286 2.22315e-11 Force max component initial, final = 0.55511 1.67633e-11 Final line search alpha, max atom move = 1 1.67633e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.062 | 15.062 | 15.062 | 0.0 | 88.99 Neigh | 0.24796 | 0.24796 | 0.24796 | 0.0 | 1.47 Comm | 0.35011 | 0.35011 | 0.35011 | 0.0 | 2.07 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.01 Other | | 1.263 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 300862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300862 -484.50845 -484.50845 77.125509 -135.89903 1.1628001 366.11275 -484.50845 0 300900 -484.50867 -484.50867 -18.911281 -33.368825 -15.845777 -7.5192407 -484.50867 0 301000 -484.50869 -484.50869 0.0059125589 2.0512995 -0.86997818 -1.1635837 -484.50869 0 301100 -484.50869 -484.50869 1.0444918 2.2515926 0.25948336 0.62239939 -484.50869 0 301200 -484.50869 -484.50869 0.074556442 0.27383117 -0.22010632 0.16994448 -484.50869 0 301300 -484.50869 -484.50869 0.0085311459 0.010894769 0.0090875901 0.0056110783 -484.50869 0 301321 -484.50869 -484.50869 0.00059600901 0.00142523 1.1094421e-07 0.00036268606 -484.50869 0 Loop time of 9.02333 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.508453372 -484.508689107 -484.508689107 Force two-norm initial, final = 0.324035 2.58772e-06 Force max component initial, final = 0.291639 1.13542e-06 Final line search alpha, max atom move = 1 1.13542e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0424 | 8.0424 | 8.0424 | 0.0 | 89.13 Neigh | 0.29262 | 0.29262 | 0.29262 | 0.0 | 3.24 Comm | 0.19421 | 0.19421 | 0.19421 | 0.0 | 2.15 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.4929 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 301321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301321 -484.5096 -484.5096 1.9797228 10.648444 -1.3745493 -3.3347259 -484.5096 0 301400 -484.50962 -484.50962 4.5426023 7.5568392 3.2017535 2.8692143 -484.50962 0 301500 -484.50962 -484.50962 0.10402009 -0.33622602 0.083843064 0.56444322 -484.50962 0 301600 -484.50962 -484.50962 0.04576402 0.12502989 0.031016799 -0.018754626 -484.50962 0 301700 -484.50962 -484.50962 0.0061013223 0.006550041 0.0069299672 0.0048239586 -484.50962 0 301749 -484.50962 -484.50962 -6.8427715e-05 -0.00022981975 -0.00020635825 0.00023089485 -484.50962 0 Loop time of 8.18857 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.509600712 -484.50961967 -484.50961967 Force two-norm initial, final = 0.0267258 3.10225e-07 Force max component initial, final = 0.00966888 1.83937e-07 Final line search alpha, max atom move = 1 1.83937e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4221 | 7.4221 | 7.4221 | 0.0 | 90.64 Neigh | 0.065358 | 0.065358 | 0.065358 | 0.0 | 0.80 Comm | 0.18523 | 0.18523 | 0.18523 | 0.0 | 2.26 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.01 Other | | 0.5148 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 301749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301749 -484.54231 -484.54231 -52.806443 173.66235 8.3763243 -340.45801 -484.54231 0 301800 -484.54254 -484.54254 -12.690817 -6.4414346 -18.527735 -13.103281 -484.54254 0 301900 -484.54255 -484.54255 -0.71292375 -1.106055 -0.8200525 -0.21266374 -484.54255 0 302000 -484.54255 -484.54255 -0.035701457 0.10279223 -0.029960394 -0.1799362 -484.54255 0 302100 -484.54255 -484.54255 -0.048084896 0.0096055854 0.010602618 -0.16446289 -484.54255 0 302200 -484.54255 -484.54255 0.022234989 0.018014604 0.015805753 0.03288461 -484.54255 0 302300 -484.54255 -484.54255 2.0102313e-05 6.766557e-05 -0.00010851336 0.00010115473 -484.54255 0 302400 -484.54255 -484.54255 7.2085225e-06 3.9177237e-07 7.1137709e-06 1.4120024e-05 -484.54255 0 302500 -484.54255 -484.54255 2.8785384e-09 -2.2791589e-07 2.6473222e-07 -2.8180712e-08 -484.54255 0 302562 -484.54255 -484.54255 -1.8368874e-08 -2.3014165e-08 -4.1770047e-08 9.6775903e-09 -484.54255 0 Loop time of 15.7396 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.542309687 -484.542549201 -484.542549201 Force two-norm initial, final = 0.318208 4.37308e-11 Force max component initial, final = 0.271218 3.32743e-11 Final line search alpha, max atom move = 1 3.32743e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 89.44 Neigh | 0.16191 | 0.16191 | 0.16191 | 0.0 | 1.03 Comm | 0.39337 | 0.39337 | 0.39337 | 0.0 | 2.50 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.01 Other | | 1.105 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 302562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302562 -484.6059 -484.6059 -129.13129 302.30462 3.0740967 -692.7726 -484.6059 0 302600 -484.60673 -484.60673 12.613188 52.047981 14.325478 -28.533896 -484.60673 0 302700 -484.6068 -484.6068 3.1940008 7.1957992 -0.71624924 3.1024524 -484.6068 0 302800 -484.6068 -484.6068 -0.13539599 -0.45774367 -0.090242767 0.14179847 -484.6068 0 302900 -484.6068 -484.6068 -0.026763459 -0.041645261 -0.031166473 -0.0074786424 -484.6068 0 303000 -484.6068 -484.6068 0.00068909767 0.0010127222 0.00035239441 0.00070217641 -484.6068 0 303038 -484.6068 -484.6068 0.00025757989 0.00031310514 0.00022554135 0.00023409317 -484.6068 0 Loop time of 9.45874 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.605900768 -484.606797297 -484.606797297 Force two-norm initial, final = 0.62738 3.60085e-07 Force max component initial, final = 0.551858 2.49372e-07 Final line search alpha, max atom move = 1 2.49372e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2652 | 8.2652 | 8.2652 | 0.0 | 87.38 Neigh | 0.37515 | 0.37515 | 0.37515 | 0.0 | 3.97 Comm | 0.20982 | 0.20982 | 0.20982 | 0.0 | 2.22 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.23 Other | | 0.5868 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 303038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303038 -484.69916 -484.69916 -213.40117 397.18599 -14.27025 -1023.1192 -484.69916 0 303100 -484.70105 -484.70105 -113.63995 -140.46586 -172.97924 -27.47475 -484.70105 0 303200 -484.7011 -484.7011 0.52529012 -1.596136 1.9635564 1.20845 -484.7011 0 303300 -484.7011 -484.7011 1.4545507 0.44254711 2.910352 1.010753 -484.7011 0 303400 -484.7011 -484.7011 -0.0018138157 -0.27643006 0.31606945 -0.045080839 -484.7011 0 303500 -484.7011 -484.7011 0.022153649 0.021435017 0.027750822 0.017275109 -484.7011 0 303600 -484.7011 -484.7011 7.0006185e-05 -4.9537991e-05 -0.00011392413 0.00037348068 -484.7011 0 303700 -484.7011 -484.7011 8.7773885e-06 8.1094183e-06 -5.9406911e-05 7.7629658e-05 -484.7011 0 303800 -484.7011 -484.7011 5.3954765e-07 -1.514699e-07 1.1694748e-06 6.00638e-07 -484.7011 0 303848 -484.7011 -484.7011 6.7796409e-09 5.8987758e-09 1.5079528e-08 -6.3938085e-10 -484.7011 0 Loop time of 15.906 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.699160717 -484.701097157 -484.701097157 Force two-norm initial, final = 0.911198 1.82459e-11 Force max component initial, final = 0.814928 1.20098e-11 Final line search alpha, max atom move = 1 1.20098e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.962 | 13.962 | 13.962 | 0.0 | 87.78 Neigh | 0.54456 | 0.54456 | 0.54456 | 0.0 | 3.42 Comm | 0.31862 | 0.31862 | 0.31862 | 0.0 | 2.00 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.14 Other | | 1.058 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 303848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303848 -484.82014 -484.82014 -271.36433 505.38145 -11.67539 -1307.799 -484.82014 0 303900 -484.82317 -484.82317 -22.003693 -59.682304 -59.206882 52.878107 -484.82317 0 304000 -484.82335 -484.82335 -19.150127 -1.6820809 -49.625825 -6.142476 -484.82335 0 304100 -484.82336 -484.82336 0.26803611 0.3888427 -0.52839966 0.94366529 -484.82336 0 304200 -484.82336 -484.82336 -0.012353929 -0.029410835 -0.02889056 0.021239608 -484.82336 0 304300 -484.82336 -484.82336 -0.00014237098 -0.0003474691 -0.0002804299 0.00020078607 -484.82336 0 304400 -484.82336 -484.82336 -8.1455885e-06 -4.4670172e-05 -1.7869994e-05 3.81034e-05 -484.82336 0 304500 -484.82336 -484.82336 -9.2719958e-08 -7.3420982e-08 -3.1323007e-08 -1.7341588e-07 -484.82336 0 304562 -484.82336 -484.82336 2.8587683e-08 -5.5705982e-08 -5.1417998e-09 1.4661083e-07 -484.82336 0 Loop time of 14.2931 on 1 procs for 714 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.820142158 -484.823359591 -484.823359591 Force two-norm initial, final = 1.16426 1.25813e-10 Force max component initial, final = 1.04151 1.16769e-10 Final line search alpha, max atom move = 1 1.16769e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.196 | 12.196 | 12.196 | 0.0 | 85.33 Neigh | 0.8109 | 0.8109 | 0.8109 | 0.0 | 5.67 Comm | 0.32166 | 0.32166 | 0.32166 | 0.0 | 2.25 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.01 Other | | 0.9628 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 96 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 : 304562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304562 -484.96576 -484.96576 -304.6092 622.95929 -0.55178929 -1536.2351 -484.96576 0 304600 -484.96998 -484.96998 20.719943 112.68379 -34.319346 -16.204614 -484.96998 0 304700 -484.97038 -484.97038 -3.716496 -0.20958437 1.2520311 -12.191935 -484.97038 0 304800 -484.97038 -484.97038 -1.7703685 -3.5515927 -4.2954309 2.535918 -484.97038 0 304900 -484.97038 -484.97038 0.56729694 3.529833 2.0331485 -3.8610906 -484.97038 0 305000 -484.97038 -484.97038 -0.10921018 -0.17524483 -0.081220607 -0.071165094 -484.97038 0 305100 -484.97038 -484.97038 0.0017452668 0.0033900454 -0.00035743994 0.002203195 -484.97038 0 305143 -484.97038 -484.97038 -0.00048352954 -0.00023792105 -0.0008531758 -0.00035949177 -484.97038 0 Loop time of 11.8869 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.965757493 -484.970384288 -484.970384288 Force two-norm initial, final = 1.37698 8.00225e-07 Force max component initial, final = 1.22319 6.79215e-07 Final line search alpha, max atom move = 1 6.79215e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.195 | 10.195 | 10.195 | 0.0 | 85.77 Neigh | 0.66171 | 0.66171 | 0.66171 | 0.0 | 5.57 Comm | 0.2844 | 0.2844 | 0.2844 | 0.0 | 2.39 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.01 Other | | 0.7444 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 100 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 : 305143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305143 -485.13207 -485.13207 -365.23704 646.63984 11.951721 -1754.3027 -485.13207 0 305200 -485.13776 -485.13776 12.247993 1.8721438 63.517705 -28.64587 -485.13776 0 305300 -485.13805 -485.13805 -2.7411816 -2.1335787 -2.9513496 -3.1386164 -485.13805 0 305400 -485.13806 -485.13806 0.27948668 -0.14044472 0.66560527 0.3132995 -485.13806 0 305500 -485.13806 -485.13806 0.0015299072 -0.0088316239 0.0099852895 0.003436056 -485.13806 0 305600 -485.13806 -485.13806 0.0018161397 0.0016009838 0.00091550108 0.0029319342 -485.13806 0 305700 -485.13806 -485.13806 1.3397164e-07 1.3778764e-07 -7.7623337e-08 3.4175063e-07 -485.13806 0 305800 -485.13806 -485.13806 7.8448631e-08 8.0114448e-08 6.2810176e-08 9.2421269e-08 -485.13806 0 305855 -485.13806 -485.13806 1.6478876e-08 2.2589596e-08 1.1358543e-08 1.5488489e-08 -485.13806 0 Loop time of 14.3045 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.132068681 -485.138056695 -485.138056695 Force two-norm initial, final = 1.55325 2.40519e-11 Force max component initial, final = 1.39649 1.79735e-11 Final line search alpha, max atom move = 1 1.79735e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.194 | 12.194 | 12.194 | 0.0 | 85.24 Neigh | 0.66751 | 0.66751 | 0.66751 | 0.0 | 4.67 Comm | 0.51001 | 0.51001 | 0.51001 | 0.0 | 3.57 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.01 Other | | 0.9315 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305855 -485.31337 -485.31337 -384.65957 689.92884 29.466117 -1873.3737 -485.31337 0 305900 -485.31982 -485.31982 52.912828 -34.182803 114.51671 78.404578 -485.31982 0 306000 -485.32037 -485.32037 -7.9318763 -26.938761 10.91854 -7.7754084 -485.32037 0 306100 -485.32039 -485.32039 -1.8301597 8.6563481 -4.8242452 -9.322582 -485.32039 0 306200 -485.32039 -485.32039 1.262041 -0.46543572 1.911311 2.3402479 -485.32039 0 306300 -485.32039 -485.32039 1.4597125 1.0071216 1.314529 2.0574868 -485.32039 0 306400 -485.32039 -485.32039 -0.034039276 -0.065976079 -0.09062864 0.05448689 -485.32039 0 306496 -485.32039 -485.32039 -0.0087022225 -0.010533528 -0.012481818 -0.0030913215 -485.32039 0 Loop time of 13.1469 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.313370176 -485.320391611 -485.320391611 Force two-norm initial, final = 1.65932 1.76413e-05 Force max component initial, final = 1.49089 9.93149e-06 Final line search alpha, max atom move = 1 9.93149e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 85.64 Neigh | 0.87545 | 0.87545 | 0.87545 | 0.0 | 6.66 Comm | 0.2457 | 0.2457 | 0.2457 | 0.0 | 1.87 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.17 Other | | 0.744 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 116 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 : 306496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306496 -485.50161 -485.50161 -394.48719 645.53252 67.443429 -1896.4375 -485.50161 0 306500 -485.50618 -485.50618 877.30526 940.18163 1197.6755 494.05864 -485.50618 0 306600 -485.50892 -485.50892 -18.11621 30.453755 -10.314407 -74.487976 -485.50892 0 306700 -485.50904 -485.50904 5.3082086 4.6845998 11.072649 0.16737719 -485.50904 0 306800 -485.50905 -485.50905 4.2094188 7.1074603 4.0477826 1.4730135 -485.50905 0 306900 -485.50905 -485.50905 0.21802686 1.584593 0.026585723 -0.95709816 -485.50905 0 307000 -485.50905 -485.50905 0.16251138 -0.0010709557 0.28794264 0.20066247 -485.50905 0 307100 -485.50905 -485.50905 0.00015460714 0.00016015788 0.0001470582 0.00015660533 -485.50905 0 307148 -485.50905 -485.50905 6.1160982e-06 5.1349749e-05 -4.5831973e-05 1.2830519e-05 -485.50905 0 Loop time of 13.2027 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.50161181 -485.509046323 -485.509046323 Force two-norm initial, final = 1.66869 5.64546e-08 Force max component initial, final = 1.50883 4.08327e-08 Final line search alpha, max atom move = 1 4.08327e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.108 | 11.108 | 11.108 | 0.0 | 84.13 Neigh | 0.71824 | 0.71824 | 0.71824 | 0.0 | 5.44 Comm | 0.34251 | 0.34251 | 0.34251 | 0.0 | 2.59 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 1.032 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 100 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 : 307148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307148 -485.68647 -485.68647 -394.88133 536.20468 110.72571 -1831.5744 -485.68647 0 307200 -485.69312 -485.69312 17.293971 -100.97064 27.600916 125.25163 -485.69312 0 307300 -485.69358 -485.69358 -13.687204 11.638029 -29.355617 -23.344024 -485.69358 0 307400 -485.69359 -485.69359 4.235834 0.74633669 11.285211 0.67595396 -485.69359 0 307500 -485.69359 -485.69359 -0.6983546 -1.844843 0.8941884 -1.1444092 -485.69359 0 307600 -485.69359 -485.69359 -0.050160501 -0.074428291 -0.02318425 -0.052868961 -485.69359 0 307661 -485.69359 -485.69359 0.0032400688 0.0013370527 0.01135385 -0.0029706968 -485.69359 0 Loop time of 10.6696 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.686466637 -485.693591131 -485.693591131 Force two-norm initial, final = 1.59443 1.13606e-05 Force max component initial, final = 1.45683 9.02886e-06 Final line search alpha, max atom move = 1 9.02886e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7352 | 8.7352 | 8.7352 | 0.0 | 81.87 Neigh | 0.90715 | 0.90715 | 0.90715 | 0.0 | 8.50 Comm | 0.34896 | 0.34896 | 0.34896 | 0.0 | 3.27 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.01 Other | | 0.6769 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 110 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 : 307661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307661 -485.85685 -485.85685 -366.62228 425.66408 149.25515 -1674.7861 -485.85685 0 307700 -485.86241 -485.86241 -10.808769 21.75497 -101.15635 46.975075 -485.86241 0 307800 -485.86287 -485.86287 11.3696 44.760778 -19.33696 8.6849825 -485.86287 0 307900 -485.86287 -485.86287 0.98501568 -3.9786323 3.6412801 3.2923993 -485.86287 0 308000 -485.86287 -485.86287 0.67811659 0.69012979 2.1142971 -0.77007714 -485.86287 0 308100 -485.86287 -485.86287 0.075413174 0.067697737 0.09929944 0.059242346 -485.86287 0 308200 -485.86287 -485.86287 0.002176148 0.0023970263 0.0044718929 -0.00034047515 -485.86287 0 308232 -485.86287 -485.86287 0.0027072571 0.0031943792 0.0018598112 0.003067581 -485.86287 0 Loop time of 11.746 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.856853687 -485.862874421 -485.862874421 Force two-norm initial, final = 1.44741 4.52086e-06 Force max component initial, final = 1.33177 2.539e-06 Final line search alpha, max atom move = 1 2.539e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 85.54 Neigh | 0.67791 | 0.67791 | 0.67791 | 0.0 | 5.77 Comm | 0.39029 | 0.39029 | 0.39029 | 0.0 | 3.32 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.6291 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 104 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 : 308232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308232 -486.00033 -486.00033 -293.92035 264.83554 238.8229 -1385.4195 -486.00033 0 308300 -486.0044 -486.0044 -14.209146 -36.803669 -10.271306 4.4475378 -486.0044 0 308400 -486.00453 -486.00453 0.8726522 6.5374016 0.22508771 -4.1445327 -486.00453 0 308500 -486.00453 -486.00453 0.60433059 5.9608155 0.50292885 -4.6507525 -486.00453 0 308600 -486.00454 -486.00454 0.22219974 1.4580607 1.4194822 -2.2109437 -486.00454 0 308700 -486.00454 -486.00454 0.071879227 0.028496111 0.32142252 -0.13428095 -486.00454 0 308800 -486.00454 -486.00454 -0.022373201 -0.082279452 -0.11206211 0.12722196 -486.00454 0 308855 -486.00454 -486.00454 0.091624785 0.13610138 0.079063985 0.059708989 -486.00454 0 Loop time of 12.6803 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.000325445 -486.004535329 -486.004535329 Force two-norm initial, final = 1.19512 0.000142153 Force max component initial, final = 1.10141 0.000108165 Final line search alpha, max atom move = 1 0.000108165 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.712 | 10.712 | 10.712 | 0.0 | 84.47 Neigh | 0.79279 | 0.79279 | 0.79279 | 0.0 | 6.25 Comm | 0.45099 | 0.45099 | 0.45099 | 0.0 | 3.56 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.01 Other | | 0.7233 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 308855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308855 -486.10547 -486.10547 -228.31907 16.00171 300.44348 -1001.4024 -486.10547 0 308900 -486.10759 -486.10759 -20.325352 -8.1665375 -124.0543 71.244782 -486.10759 0 309000 -486.10773 -486.10773 1.9119995 -2.4610478 3.6979292 4.4991172 -486.10773 0 309100 -486.10773 -486.10773 2.3320628 1.0620662 3.7173459 2.2167762 -486.10773 0 309200 -486.10773 -486.10773 0.84805343 0.86650007 1.9560533 -0.27839304 -486.10773 0 309300 -486.10773 -486.10773 0.0094021617 -0.047125143 0.068274245 0.0070573831 -486.10773 0 309385 -486.10773 -486.10773 0.013876685 -0.0015163465 0.055015207 -0.011868806 -486.10773 0 Loop time of 10.5879 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.105471292 -486.107731313 -486.107731313 Force two-norm initial, final = 0.873836 4.87373e-05 Force max component initial, final = 0.795972 4.37196e-05 Final line search alpha, max atom move = 1 4.37196e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0636 | 9.0636 | 9.0636 | 0.0 | 85.60 Neigh | 0.46465 | 0.46465 | 0.46465 | 0.0 | 4.39 Comm | 0.29266 | 0.29266 | 0.29266 | 0.0 | 2.76 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.19 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.20 Other | | 0.7247 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 309385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309385 -486.16446 -486.16446 -119.50038 -177.24032 369.67221 -550.93303 -486.16446 0 309400 -486.16503 -486.16503 21.81159 69.054838 -68.475787 64.855719 -486.16503 0 309500 -486.1652 -486.1652 2.1804682 9.852277 0.63245455 -3.943327 -486.1652 0 309600 -486.1652 -486.1652 -0.19845042 -1.1163032 0.15696155 0.36399041 -486.1652 0 309700 -486.1652 -486.1652 -0.03416166 -1.1238628 0.36032919 0.66104865 -486.1652 0 309800 -486.1652 -486.1652 -0.0010516174 -0.0010669585 -3.7812186e-05 -0.0020500814 -486.1652 0 309900 -486.1652 -486.1652 -0.00015261799 0.00012570555 -0.00019510596 -0.00038845357 -486.1652 0 310000 -486.1652 -486.1652 -2.1840362e-06 -3.8063912e-06 2.549139e-06 -5.2948564e-06 -486.1652 0 310056 -486.1652 -486.1652 -4.8079524e-09 -9.7165445e-09 1.0864729e-08 -1.5572042e-08 -486.1652 0 Loop time of 13.2949 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 = -486.164457017 -486.165199334 -486.165199334 Force two-norm initial, final = 0.566897 2.01134e-11 Force max component initial, final = 0.437854 1.23768e-11 Final line search alpha, max atom move = 1 1.23768e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.451 | 11.451 | 11.451 | 0.0 | 86.13 Neigh | 0.47759 | 0.47759 | 0.47759 | 0.0 | 3.59 Comm | 0.36086 | 0.36086 | 0.36086 | 0.0 | 2.71 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.01 Other | | 1.003 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 310056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310056 -486.17527 -486.17527 -35.70422 -435.27515 439.93519 -111.7727 -486.17527 0 310100 -486.17538 -486.17538 1.0247528 -1.9622943 16.680614 -11.644062 -486.17538 0 310200 -486.17539 -486.17539 3.0473213 5.8779955 -1.062744 4.3267122 -486.17539 0 310300 -486.17539 -486.17539 0.58361654 -0.65433403 1.2549549 1.1502287 -486.17539 0 310400 -486.17539 -486.17539 0.24546194 -0.16803791 0.5952064 0.30921733 -486.17539 0 310500 -486.17539 -486.17539 0.006662753 0.012177477 -0.003182841 0.010993623 -486.17539 0 310600 -486.17539 -486.17539 -0.0017682081 -0.00099973335 -0.0027200765 -0.0015848144 -486.17539 0 310700 -486.17539 -486.17539 -1.6493587e-06 1.1632753e-05 2.8665942e-06 -1.9447423e-05 -486.17539 0 310800 -486.17539 -486.17539 1.7383153e-08 -4.6011112e-08 6.9698781e-08 2.846179e-08 -486.17539 0 310859 -486.17539 -486.17539 -2.3372912e-08 -4.5640838e-09 -4.9166251e-08 -1.6388401e-08 -486.17539 0 Loop time of 15.3928 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.175271327 -486.175386126 -486.175386126 Force two-norm initial, final = 0.501567 4.78541e-11 Force max component initial, final = 0.349614 3.90643e-11 Final line search alpha, max atom move = 1 3.90643e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 91.60 Neigh | 0.14255 | 0.14255 | 0.14255 | 0.0 | 0.93 Comm | 0.33812 | 0.33812 | 0.33812 | 0.0 | 2.20 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 0.8109 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 310859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310859 -486.1415 -486.1415 63.289552 -622.22788 488.50946 323.58708 -486.1415 0 310900 -486.14187 -486.14187 -28.343502 -27.692511 -53.372009 -3.9659844 -486.14187 0 311000 -486.14188 -486.14188 -4.4864372 -7.49007 0.23041293 -6.1996546 -486.14188 0 311100 -486.14188 -486.14188 0.29785361 0.032040921 1.1247252 -0.26320524 -486.14188 0 311200 -486.14188 -486.14188 -0.023254782 0.25174082 -0.072405941 -0.24909922 -486.14188 0 311300 -486.14188 -486.14188 -0.11961187 -0.14164269 -0.26876393 0.051571004 -486.14188 0 311400 -486.14188 -486.14188 -0.0070070013 -0.0031504477 -0.0079183039 -0.0099522522 -486.14188 0 311500 -486.14188 -486.14188 -0.0018785971 -0.0047154917 -0.0013831787 0.00046287908 -486.14188 0 311501 -486.14188 -486.14188 0.0016130427 0.00074283346 0.0021383766 0.001957918 -486.14188 0 Loop time of 12.6693 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 = -486.141498509 -486.141883709 -486.141883709 Force two-norm initial, final = 0.686112 3.4056e-06 Force max component initial, final = 0.494471 1.69903e-06 Final line search alpha, max atom move = 1 1.69903e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.127 | 11.127 | 11.127 | 0.0 | 87.83 Neigh | 0.41374 | 0.41374 | 0.41374 | 0.0 | 3.27 Comm | 0.32939 | 0.32939 | 0.32939 | 0.0 | 2.60 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.038151 | 0.038151 | 0.038151 | 0.0 | 0.30 Other | | 0.7603 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 311501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311501 -486.07211 -486.07211 145.89556 -772.55654 525.70764 684.53558 -486.07211 0 311600 -486.0733 -486.0733 24.743325 16.524875 36.5525 21.1526 -486.0733 0 311700 -486.0733 -486.0733 -3.6651058 -5.0922682 -2.7551011 -3.1479481 -486.0733 0 311800 -486.0733 -486.0733 0.043369937 -0.22665739 0.23717667 0.11959053 -486.0733 0 311865 -486.0733 -486.0733 0.016478311 0.031632699 -0.014061953 0.031864188 -486.0733 0 Loop time of 7.28488 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.072108824 -486.073303427 -486.073303427 Force two-norm initial, final = 0.939838 3.79763e-05 Force max component initial, final = 0.613958 2.53204e-05 Final line search alpha, max atom move = 1 2.53204e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2769 | 6.2769 | 6.2769 | 0.0 | 86.16 Neigh | 0.39131 | 0.39131 | 0.39131 | 0.0 | 5.37 Comm | 0.17116 | 0.17116 | 0.17116 | 0.0 | 2.35 Output | 0.016451 | 0.016451 | 0.016451 | 0.0 | 0.23 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.01 Other | | 0.4282 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 311865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311865 -485.99008 -485.99008 179.04167 -6.6565703 -275.68305 819.46461 -485.99008 0 311900 -485.99142 -485.99142 -12.269722 131.55001 -2.2549888 -166.10418 -485.99142 0 312000 -485.99153 -485.99153 -0.23159981 0.42647813 -0.56739552 -0.55388206 -485.99153 0 312100 -485.99153 -485.99153 0.40448779 0.27606352 0.19951516 0.73788469 -485.99153 0 312200 -485.99153 -485.99153 0.057303435 0.79645292 -0.45647124 -0.16807137 -485.99153 0 312300 -485.99153 -485.99153 -0.00024678129 -0.020645518 0.026342109 -0.0064369351 -485.99153 0 312400 -485.99153 -485.99153 6.9939397e-07 1.7123054e-06 2.1274874e-05 -2.0888997e-05 -485.99153 0 312496 -485.99153 -485.99153 8.1330052e-09 -1.4604015e-08 2.1293114e-08 1.7709917e-08 -485.99153 0 Loop time of 12.4288 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.990080706 -485.991530149 -485.991530149 Force two-norm initial, final = 0.721423 3.34433e-11 Force max component initial, final = 0.65129 1.69268e-11 Final line search alpha, max atom move = 1 1.69268e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.017 | 11.017 | 11.017 | 0.0 | 88.64 Neigh | 0.40213 | 0.40213 | 0.40213 | 0.0 | 3.24 Comm | 0.26683 | 0.26683 | 0.26683 | 0.0 | 2.15 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.18 Other | | 0.7212 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 312496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312496 -485.88296 -485.88296 224.44136 -843.00094 436.67144 1079.6536 -485.88296 0 312500 -485.88462 -485.88462 156.37713 82.620673 -293.13176 679.64247 -485.88462 0 312600 -485.88555 -485.88555 1.1708032 10.566856 16.325071 -23.379517 -485.88555 0 312700 -485.88555 -485.88555 -0.83111653 -1.5097625 -0.62091651 -0.36267054 -485.88555 0 312800 -485.88555 -485.88555 -0.052189878 2.7576378 -0.7729671 -2.1412403 -485.88555 0 312900 -485.88555 -485.88555 0.01185221 0.040846377 0.062305259 -0.067595006 -485.88555 0 313000 -485.88555 -485.88555 -0.00059163076 0.019565527 -0.031238141 0.0098977211 -485.88555 0 313037 -485.88555 -485.88555 0.0026964128 0.023592356 -0.032170831 0.016667713 -485.88555 0 Loop time of 10.8289 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.882963006 -485.885550325 -485.885550325 Force two-norm initial, final = 1.1793 3.60815e-05 Force max component initial, final = 0.858175 2.55698e-05 Final line search alpha, max atom move = 1 2.55698e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4513 | 9.4513 | 9.4513 | 0.0 | 87.28 Neigh | 0.44982 | 0.44982 | 0.44982 | 0.0 | 4.15 Comm | 0.32146 | 0.32146 | 0.32146 | 0.0 | 2.97 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.01 Other | | 0.6048 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 313037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313037 -485.76717 -485.76717 259.52594 -844.45056 418.62152 1204.4069 -485.76717 0 313100 -485.77014 -485.77014 -47.742625 -47.965434 -32.366168 -62.896272 -485.77014 0 313200 -485.77021 -485.77021 0.56560089 1.2669179 -1.8570808 2.2869656 -485.77021 0 313300 -485.77021 -485.77021 -1.4054665 -2.0343544 -0.59312973 -1.5889154 -485.77021 0 313400 -485.77021 -485.77021 0.62197002 1.3004751 -1.8144513 2.3798862 -485.77021 0 313500 -485.77021 -485.77021 0.040924713 0.059544797 -0.077522837 0.14075218 -485.77021 0 313600 -485.77021 -485.77021 0.0040820351 -0.0044663563 0.009189656 0.0075228055 -485.77021 0 313650 -485.77021 -485.77021 0.00061834627 -0.0011442006 -3.2096523e-05 0.003031336 -485.77021 0 Loop time of 12.1761 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.767171621 -485.770210261 -485.770210261 Force two-norm initial, final = 1.25659 5.12018e-06 Force max component initial, final = 0.957465 2.40949e-06 Final line search alpha, max atom move = 1 2.40949e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 86.46 Neigh | 0.52872 | 0.52872 | 0.52872 | 0.0 | 4.34 Comm | 0.2256 | 0.2256 | 0.2256 | 0.0 | 1.85 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.8924 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 313650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313650 -485.6532 -485.6532 246.94513 -809.30972 373.06262 1177.0825 -485.6532 0 313700 -485.65597 -485.65597 -20.650297 -51.779196 16.257011 -26.428705 -485.65597 0 313800 -485.65609 -485.65609 -1.4175859 -1.2785427 -2.1511333 -0.82308153 -485.65609 0 313900 -485.65609 -485.65609 1.0705112 1.1502566 1.2079668 0.85331023 -485.65609 0 314000 -485.65609 -485.65609 -0.022662303 0.06184946 0.027243131 -0.1570795 -485.65609 0 314100 -485.65609 -485.65609 0.00022481545 -0.00057063084 0.00090860089 0.00033647629 -485.65609 0 314200 -485.65609 -485.65609 1.2220588e-07 -9.0150037e-08 5.4811919e-07 -9.1351516e-08 -485.65609 0 314255 -485.65609 -485.65609 -1.3838674e-06 -2.3106988e-06 -6.2734712e-06 4.4325677e-06 -485.65609 0 Loop time of 12.102 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 = -485.653197547 -485.656090629 -485.656090629 Force two-norm initial, final = 1.21494 6.40033e-09 Force max component initial, final = 0.935889 4.98796e-09 Final line search alpha, max atom move = 1 4.98796e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 87.85 Neigh | 0.48229 | 0.48229 | 0.48229 | 0.0 | 3.99 Comm | 0.21667 | 0.21667 | 0.21667 | 0.0 | 1.79 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.042204 | 0.042204 | 0.042204 | 0.0 | 0.35 Other | | 0.7296 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 314255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314255 -485.54953 -485.54953 227.26427 -715.97206 319.13186 1078.633 -485.54953 0 314300 -485.55183 -485.55183 10.374273 23.092704 -1.6691777 9.6992939 -485.55183 0 314400 -485.55191 -485.55191 6.2022384 7.4012331 7.2783466 3.9271356 -485.55191 0 314500 -485.55191 -485.55191 -0.062172087 -1.1068846 0.33452073 0.58584756 -485.55191 0 314600 -485.55191 -485.55191 -0.22245349 0.51214954 -0.76354527 -0.41596474 -485.55191 0 314700 -485.55191 -485.55191 0.080044749 0.15768149 0.067287428 0.015165334 -485.55191 0 314800 -485.55191 -485.55191 0.0027329439 0.00054931875 0.0014156109 0.0062339022 -485.55191 0 314900 -485.55191 -485.55191 0.0045265825 0.0075145843 -0.0050367807 0.011101944 -485.55191 0 315000 -485.55191 -485.55191 1.3688563e-05 0.00026909193 0.00023585671 -0.00046388295 -485.55191 0 315100 -485.55191 -485.55191 -7.3712725e-09 1.7704544e-08 1.1102374e-08 -5.0920735e-08 -485.55191 0 315200 -485.55191 -485.55191 -3.6801114e-08 -5.6748735e-08 -1.5141468e-08 -3.8513141e-08 -485.55191 0 315300 -485.55191 -485.55191 -2.5468099e-08 -8.633609e-09 -6.9747274e-08 1.9765846e-09 -485.55191 0 315326 -485.55191 -485.55191 -1.1938353e-09 -1.891475e-09 -8.1833858e-10 -8.7169235e-10 -485.55191 0 Loop time of 20.8831 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.549530622 -485.551911817 -485.551911817 Force two-norm initial, final = 1.09803 4.96795e-12 Force max component initial, final = 0.857743 1.5047e-12 Final line search alpha, max atom move = 1 1.5047e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.478 | 18.478 | 18.478 | 0.0 | 88.48 Neigh | 0.30484 | 0.30484 | 0.30484 | 0.0 | 1.46 Comm | 0.58378 | 0.58378 | 0.58378 | 0.0 | 2.80 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0023513 | 0.0023513 | 0.0023513 | 0.0 | 0.01 Other | | 1.514 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 315326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315326 -485.46295 -485.46295 195.53045 -584.17233 250.07401 920.68966 -485.46295 0 315400 -485.46461 -485.46461 -2.0958006 2.4166039 -8.9956989 0.29169335 -485.46461 0 315500 -485.46463 -485.46463 0.18848796 0.26233722 -0.8097639 1.1128905 -485.46463 0 315600 -485.46463 -485.46463 0.34375792 0.5652029 0.26807643 0.19799443 -485.46463 0 315700 -485.46463 -485.46463 -0.010770365 -0.018153084 -0.0095562331 -0.0046017768 -485.46463 0 315800 -485.46463 -485.46463 -3.0585854e-05 -3.6322701e-05 -3.9980072e-05 -1.5454789e-05 -485.46463 0 315900 -485.46463 -485.46463 1.0181815e-08 -4.6004083e-08 -2.1388014e-07 2.9042967e-07 -485.46463 0 316000 -485.46463 -485.46463 9.7925973e-09 2.5909176e-08 9.2438894e-09 -5.7752733e-09 -485.46463 0 316047 -485.46463 -485.46463 -1.4197529e-09 7.7519011e-10 -7.6042249e-10 -4.2740263e-09 -485.46463 0 Loop time of 14.1004 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.46295196 -485.464625503 -485.464625503 Force two-norm initial, final = 0.921177 1.03505e-11 Force max component initial, final = 0.732249 3.39895e-12 Final line search alpha, max atom move = 1 3.39895e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.295 | 12.295 | 12.295 | 0.0 | 87.20 Neigh | 0.37797 | 0.37797 | 0.37797 | 0.0 | 2.68 Comm | 0.45655 | 0.45655 | 0.45655 | 0.0 | 3.24 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.01 Other | | 0.9686 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 41 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 : 316047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316047 -485.39845 -485.39845 151.41359 -425.01921 199.72552 679.53446 -485.39845 0 316100 -485.39935 -485.39935 7.1598156 9.3615784 0.42518304 11.692685 -485.39935 0 316200 -485.39938 -485.39938 1.1356742 3.3513642 0.75051745 -0.69485913 -485.39938 0 316300 -485.39938 -485.39938 1.3404863 0.78372969 0.18268738 3.0550418 -485.39938 0 316400 -485.39938 -485.39938 0.27981386 4.7994422 -2.0840805 -1.8759201 -485.39938 0 316500 -485.39938 -485.39938 0.33974039 -0.15939196 0.95710737 0.22150577 -485.39938 0 316600 -485.39938 -485.39938 0.010785855 0.11666256 -0.16529173 0.080986736 -485.39938 0 316700 -485.39938 -485.39938 0.011690496 0.019547621 0.025846842 -0.010322975 -485.39938 0 316800 -485.39938 -485.39938 0.038753507 0.054104142 0.062231416 -7.503871e-05 -485.39938 0 316900 -485.39938 -485.39938 3.3530261e-05 0.0001006307 -2.3049311e-05 2.3009391e-05 -485.39938 0 317000 -485.39938 -485.39938 8.2288257e-08 -2.2405821e-07 2.7900644e-07 1.9191654e-07 -485.39938 0 317100 -485.39938 -485.39938 -2.6869495e-08 -2.7783953e-08 -3.5542365e-08 -1.7282168e-08 -485.39938 0 317200 -485.39938 -485.39938 -8.2975874e-09 9.0491364e-09 -4.8423645e-09 -2.9099534e-08 -485.39938 0 317256 -485.39938 -485.39938 -2.8953979e-09 -6.4589936e-09 -1.1730476e-08 9.5032761e-09 -485.39938 0 Loop time of 23.4008 on 1 procs for 1209 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.398449326 -485.399379496 -485.399379496 Force two-norm initial, final = 0.680894 1.46003e-11 Force max component initial, final = 0.540519 9.33093e-12 Final line search alpha, max atom move = 1 9.33093e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.891 | 20.891 | 20.891 | 0.0 | 89.28 Neigh | 0.22861 | 0.22861 | 0.22861 | 0.0 | 0.98 Comm | 0.77979 | 0.77979 | 0.77979 | 0.0 | 3.33 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.039269 | 0.039269 | 0.039269 | 0.0 | 0.17 Other | | 1.461 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317256 -485.35906 -485.35906 112.25483 -229.63562 122.79336 443.60675 -485.35906 0 317300 -485.35942 -485.35942 -31.071884 -27.935839 -18.256805 -47.023009 -485.35942 0 317400 -485.35944 -485.35944 0.93800911 -0.072017564 1.4210152 1.4650297 -485.35944 0 317500 -485.35944 -485.35944 0.16823693 0.26060079 0.055402067 0.18870795 -485.35944 0 317600 -485.35944 -485.35944 -0.0088503797 0.024689529 -0.051515227 0.00027455962 -485.35944 0 317677 -485.35944 -485.35944 -0.00088348535 -0.00098212411 -0.00075952359 -0.00090880836 -485.35944 0 Loop time of 8.22937 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.359060615 -485.359438168 -485.359438168 Force two-norm initial, final = 0.424133 1.22899e-06 Force max component initial, final = 0.352891 7.81395e-07 Final line search alpha, max atom move = 1 7.81395e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3109 | 7.3109 | 7.3109 | 0.0 | 88.84 Neigh | 0.21782 | 0.21782 | 0.21782 | 0.0 | 2.65 Comm | 0.20697 | 0.20697 | 0.20697 | 0.0 | 2.52 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.01 Other | | 0.4926 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 317677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317677 -485.34632 -485.34632 33.622168 -73.992548 39.433547 135.42551 -485.34632 0 317700 -485.34636 -485.34636 13.217444 -3.5824415 19.464898 23.769877 -485.34636 0 317800 -485.34637 -485.34637 0.78652548 1.4274751 1.3134486 -0.38134725 -485.34637 0 317900 -485.34637 -485.34637 -0.059754886 0.97772466 0.72965012 -1.8866394 -485.34637 0 318000 -485.34637 -485.34637 0.0012094224 -0.15386213 -0.079902957 0.23739335 -485.34637 0 318100 -485.34637 -485.34637 0.0043010133 0.0051682174 0.0008747753 0.0068600473 -485.34637 0 318200 -485.34637 -485.34637 -0.0026404431 -0.0011737923 -0.0035803377 -0.0031671992 -485.34637 0 318300 -485.34637 -485.34637 5.3446788e-06 1.6126583e-05 -9.8344408e-06 9.7418942e-06 -485.34637 0 318400 -485.34637 -485.34637 -4.4052689e-07 -9.4450806e-08 -8.0619662e-07 -4.2093324e-07 -485.34637 0 318460 -485.34637 -485.34637 -1.0124392e-07 -1.5697778e-08 -3.8015023e-07 9.2116236e-08 -485.34637 0 Loop time of 14.9663 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.346318178 -485.346366867 -485.346366867 Force two-norm initial, final = 0.133136 3.37202e-10 Force max component initial, final = 0.107739 3.02435e-10 Final line search alpha, max atom move = 1 3.02435e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.55 | 13.55 | 13.55 | 0.0 | 90.54 Neigh | 0.11979 | 0.11979 | 0.11979 | 0.0 | 0.80 Comm | 0.34412 | 0.34412 | 0.34412 | 0.0 | 2.30 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.15 Other | | 0.93 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318460 -485.36059 -485.36059 -20.962465 107.13696 -41.856325 -128.16803 -485.36059 0 318500 -485.36063 -485.36063 -1.8820268 -10.642524 0.35319117 4.6432521 -485.36063 0 318600 -485.36064 -485.36064 0.11971819 -0.10292131 1.7428529 -1.2807771 -485.36064 0 318700 -485.36064 -485.36064 -0.55424323 0.3229161 -0.70873755 -1.2769083 -485.36064 0 318800 -485.36064 -485.36064 -0.36884239 -0.14793714 -0.72582569 -0.23276433 -485.36064 0 318900 -485.36064 -485.36064 0.028223346 0.028724801 0.034017356 0.021927882 -485.36064 0 319000 -485.36064 -485.36064 2.9069907e-05 -4.4234934e-05 0.00016439865 -3.2953992e-05 -485.36064 0 319100 -485.36064 -485.36064 5.9881946e-08 6.1264112e-07 2.5599935e-07 -6.8899463e-07 -485.36064 0 319200 -485.36064 -485.36064 -1.3730596e-08 -1.775619e-07 4.0942015e-08 9.5428097e-08 -485.36064 0 319296 -485.36064 -485.36064 1.1373362e-08 -2.5212432e-09 2.7570005e-08 9.0713244e-09 -485.36064 0 Loop time of 16.1379 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 = -485.360585461 -485.360637469 -485.360637469 Force two-norm initial, final = 0.143893 2.37654e-11 Force max component initial, final = 0.101968 2.19342e-11 Final line search alpha, max atom move = 1 2.19342e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.516 | 14.516 | 14.516 | 0.0 | 89.95 Neigh | 0.16214 | 0.16214 | 0.16214 | 0.0 | 1.00 Comm | 0.24663 | 0.24663 | 0.24663 | 0.0 | 1.53 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.01 Other | | 1.211 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319296 -485.40145 -485.40145 -78.520117 272.51797 -104.99191 -403.08641 -485.40145 0 319300 -485.40168 -485.40168 156.53738 220.33085 38.073053 211.20824 -485.40168 0 319400 -485.40181 -485.40181 0.53581777 9.9530139 -3.2603372 -5.0852234 -485.40181 0 319500 -485.40181 -485.40181 0.05179902 0.017903028 0.0144636 0.12303043 -485.40181 0 319600 -485.40181 -485.40181 0.0018429674 0.0051075824 0.00050062922 -7.9309394e-05 -485.40181 0 319700 -485.40181 -485.40181 2.7812528e-05 -0.00026390222 -0.00021773 0.0005650698 -485.40181 0 319800 -485.40181 -485.40181 6.1384563e-09 1.9236652e-07 -1.3906172e-07 -3.4889431e-08 -485.40181 0 319833 -485.40181 -485.40181 -7.8496204e-08 -1.469399e-08 -4.0331837e-08 -1.8046279e-07 -485.40181 0 Loop time of 10.6054 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.401450318 -485.401813889 -485.401813889 Force two-norm initial, final = 0.411572 1.48615e-10 Force max component initial, final = 0.320682 1.43576e-10 Final line search alpha, max atom move = 1 1.43576e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4175 | 9.4175 | 9.4175 | 0.0 | 88.80 Neigh | 0.3215 | 0.3215 | 0.3215 | 0.0 | 3.03 Comm | 0.28585 | 0.28585 | 0.28585 | 0.0 | 2.70 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.5791 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 319833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319833 -485.46693 -485.46693 -142.85613 428.94647 -197.33292 -660.18194 -485.46693 0 319900 -485.46785 -485.46785 -16.071872 -28.979949 19.768006 -39.003673 -485.46785 0 320000 -485.46787 -485.46787 3.4717096 3.424926 3.261031 3.7291719 -485.46787 0 320100 -485.46788 -485.46788 2.8110601 1.6725877 -0.84928899 7.6098817 -485.46788 0 320200 -485.46788 -485.46788 0.13277131 0.78616874 0.19024882 -0.57810362 -485.46788 0 320300 -485.46788 -485.46788 -0.0018014536 -0.017345376 -0.0015403119 0.013481327 -485.46788 0 320400 -485.46788 -485.46788 -0.0002574024 -0.00035020894 0.0008016103 -0.0012236086 -485.46788 0 320500 -485.46788 -485.46788 -3.8860697e-06 -1.3861172e-05 6.0526063e-06 -3.8496435e-06 -485.46788 0 320600 -485.46788 -485.46788 9.618051e-08 -3.1225004e-07 1.0434786e-07 4.9644372e-07 -485.46788 0 320700 -485.46788 -485.46788 8.4044163e-09 1.5899739e-08 8.8379758e-09 4.7553377e-10 -485.46788 0 320701 -485.46788 -485.46788 -2.2817655e-09 -5.985268e-09 2.2194846e-08 -2.3054875e-08 -485.46788 0 Loop time of 17.3677 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.466932736 -485.467877073 -485.467877073 Force two-norm initial, final = 0.669682 2.62441e-11 Force max component initial, final = 0.52519 1.83418e-11 Final line search alpha, max atom move = 1 1.83418e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.43 | 15.43 | 15.43 | 0.0 | 88.85 Neigh | 0.63508 | 0.63508 | 0.63508 | 0.0 | 3.66 Comm | 0.42618 | 0.42618 | 0.42618 | 0.0 | 2.45 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.01 Other | | 0.8738 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 320701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320701 -485.55396 -485.55396 -171.36936 582.61155 -232.80843 -863.91121 -485.55396 0 320800 -485.55558 -485.55558 0.097846871 2.3298431 -4.8342486 2.7979462 -485.55558 0 320900 -485.55559 -485.55559 1.0648034 0.8514762 1.7240821 0.61885177 -485.55559 0 321000 -485.55559 -485.55559 0.99982436 0.72115723 0.99433852 1.2839773 -485.55559 0 321100 -485.55559 -485.55559 -0.027601041 0.25737842 -0.068777148 -0.27140439 -485.55559 0 321200 -485.55559 -485.55559 0.12500812 0.15516843 0.058402266 0.16145368 -485.55559 0 321300 -485.55559 -485.55559 -0.0056307251 -0.025509188 -0.01206946 0.020686473 -485.55559 0 321393 -485.55559 -485.55559 -0.0063295005 -0.031150521 -0.0023728197 0.014534839 -485.55559 0 Loop time of 13.7459 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 = -485.553960995 -485.55558669 -485.55558669 Force two-norm initial, final = 0.880461 2.81617e-05 Force max component initial, final = 0.687196 2.4771e-05 Final line search alpha, max atom move = 1 2.4771e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.082 | 12.082 | 12.082 | 0.0 | 87.89 Neigh | 0.45302 | 0.45302 | 0.45302 | 0.0 | 3.30 Comm | 0.40588 | 0.40588 | 0.40588 | 0.0 | 2.95 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.16 Other | | 0.7831 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 321393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321393 -485.65758 -485.65758 -225.00796 679.41632 -306.07306 -1048.3672 -485.65758 0 321400 -485.65915 -485.65915 53.742692 3.8664734 131.97498 25.386619 -485.65915 0 321500 -485.65992 -485.65992 -52.614433 -56.444601 -74.953002 -26.445698 -485.65992 0 321600 -485.65993 -485.65993 1.0593242 1.5502519 5.361587 -3.7338664 -485.65993 0 321700 -485.65993 -485.65993 0.060955067 -0.079734163 0.28711909 -0.024519728 -485.65993 0 321800 -485.65993 -485.65993 -0.00095161796 -0.00092884009 -0.0010964442 -0.00082956963 -485.65993 0 321900 -485.65993 -485.65993 -4.9041716e-06 -4.7484146e-06 -7.9156433e-06 -2.0484568e-06 -485.65993 0 321962 -485.65993 -485.65993 -1.7890571e-07 -6.8854611e-08 -2.0103562e-07 -2.668269e-07 -485.65993 0 Loop time of 11.5484 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.657578855 -485.659928542 -485.659928542 Force two-norm initial, final = 1.05938 8.05907e-10 Force max component initial, final = 0.833825 2.12245e-10 Final line search alpha, max atom move = 1 2.12245e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9946 | 9.9946 | 9.9946 | 0.0 | 86.55 Neigh | 0.54249 | 0.54249 | 0.54249 | 0.0 | 4.70 Comm | 0.31638 | 0.31638 | 0.31638 | 0.0 | 2.74 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.01 Other | | 0.6934 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 321962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321962 -485.77119 -485.77119 -239.49664 760.64217 -335.78903 -1143.3431 -485.77119 0 322000 -485.77381 -485.77381 13.306822 22.742279 38.028959 -20.850771 -485.77381 0 322100 -485.77401 -485.77401 -1.4678639 0.90031763 -2.086918 -3.2169912 -485.77401 0 322200 -485.77401 -485.77401 -0.11346013 0.24723999 -0.043514549 -0.54410584 -485.77401 0 322300 -485.77401 -485.77401 0.86741985 0.61269327 0.99893034 0.99063595 -485.77401 0 322400 -485.77401 -485.77401 0.062273979 0.21950528 0.1546866 -0.18736994 -485.77401 0 322500 -485.77401 -485.77401 -0.0051932293 -0.0065435805 -0.0065038742 -0.0025322334 -485.77401 0 322600 -485.77401 -485.77401 0.0020258189 0.0026995744 0.00041751773 0.0029603645 -485.77401 0 322700 -485.77401 -485.77401 4.7243704e-07 1.7911801e-06 -5.5525827e-07 1.8138928e-07 -485.77401 0 322800 -485.77401 -485.77401 4.255327e-10 -4.9737616e-08 2.7316932e-09 4.828252e-08 -485.77401 0 322823 -485.77401 -485.77401 -5.8640039e-09 -1.7712177e-08 -7.6758497e-09 7.7960146e-09 -485.77401 0 Loop time of 17.5835 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.771187807 -485.774012044 -485.774012044 Force two-norm initial, final = 1.16335 2.33141e-11 Force max component initial, final = 0.909232 1.40792e-11 Final line search alpha, max atom move = 1 1.40792e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.95 | 14.95 | 14.95 | 0.0 | 85.02 Neigh | 0.94068 | 0.94068 | 0.94068 | 0.0 | 5.35 Comm | 0.45453 | 0.45453 | 0.45453 | 0.0 | 2.58 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.01 Other | | 1.236 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 123 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 : 322823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322823 -485.88587 -485.88587 -234.83079 809.77762 -387.28137 -1126.9886 -485.88587 0 322900 -485.88871 -485.88871 4.6785011 -2.0376604 6.8424673 9.2306966 -485.88871 0 323000 -485.88875 -485.88875 1.388191 1.3565815 0.18681008 2.6211813 -485.88875 0 323100 -485.88875 -485.88875 0.34465399 0.54063702 0.23090387 0.26242108 -485.88875 0 323200 -485.88875 -485.88875 0.0016602225 0.02701059 0.014448834 -0.036478757 -485.88875 0 323300 -485.88875 -485.88875 -0.00012733623 -0.00014267056 -0.00010849738 -0.00013084073 -485.88875 0 323400 -485.88875 -485.88875 -4.2174908e-06 -8.0123131e-06 -4.5974923e-07 -4.18041e-06 -485.88875 0 323500 -485.88875 -485.88875 6.1836029e-10 2.4421949e-09 1.0909688e-08 -1.1496802e-08 -485.88875 0 323536 -485.88875 -485.88875 3.1828183e-09 2.2705744e-09 6.0804384e-09 1.1974422e-09 -485.88875 0 Loop time of 14.2857 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.885867285 -485.888754885 -485.888754885 Force two-norm initial, final = 1.18429 1.31975e-11 Force max component initial, final = 0.896084 4.83474e-12 Final line search alpha, max atom move = 1 4.83474e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.415 | 12.415 | 12.415 | 0.0 | 86.91 Neigh | 0.46086 | 0.46086 | 0.46086 | 0.0 | 3.23 Comm | 0.38135 | 0.38135 | 0.38135 | 0.0 | 2.67 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.01 Other | | 1.026 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 323536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323536 -485.99115 -485.99115 -225.70704 781.50044 -412.0541 -1046.5675 -485.99115 0 323600 -485.99357 -485.99357 -140.96033 -116.97239 -154.53639 -151.37219 -485.99357 0 323700 -485.99363 -485.99363 1.3667927 -1.6017354 6.787287 -1.0851736 -485.99363 0 323800 -485.99363 -485.99363 0.67242414 0.70659222 0.80765081 0.50302939 -485.99363 0 323900 -485.99363 -485.99363 0.33603427 1.034564 0.73693009 -0.76339123 -485.99363 0 324000 -485.99363 -485.99363 0.0072206527 -0.0017441557 0.022861789 0.00054432506 -485.99363 0 324100 -485.99363 -485.99363 0.00024123525 0.001582504 0.00077429509 -0.0016330933 -485.99363 0 324200 -485.99363 -485.99363 0.0018759153 0.0020508774 0.0032003192 0.0003765492 -485.99363 0 324300 -485.99363 -485.99363 -9.3487414e-08 -2.9648842e-07 1.9126689e-07 -1.7524071e-07 -485.99363 0 324381 -485.99363 -485.99363 3.5213293e-08 2.1100319e-08 3.7913954e-08 4.6625605e-08 -485.99363 0 Loop time of 16.806 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.991152671 -485.993629237 -485.993629237 Force two-norm initial, final = 1.12311 5.28737e-11 Force max component initial, final = 0.832012 3.70719e-11 Final line search alpha, max atom move = 1 3.70719e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.912 | 14.912 | 14.912 | 0.0 | 88.73 Neigh | 0.52089 | 0.52089 | 0.52089 | 0.0 | 3.10 Comm | 0.38673 | 0.38673 | 0.38673 | 0.0 | 2.30 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.12 Modify | 0.018204 | 0.018204 | 0.018204 | 0.0 | 0.11 Other | | 0.9472 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 324381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324381 -486.07513 -486.07513 -184.91875 722.018 -442.20059 -834.57366 -486.07513 0 324400 -486.07651 -486.07651 -72.77109 -43.974517 -143.03424 -31.304512 -486.07651 0 324500 -486.07676 -486.07676 0.58548082 -7.2993689 6.4414269 2.6143844 -486.07676 0 324600 -486.07677 -486.07677 0.83194163 -5.6349463 0.44581533 7.6849558 -486.07677 0 324700 -486.07677 -486.07677 -0.91807861 -1.6546784 -0.68109252 -0.41846495 -486.07677 0 324800 -486.07677 -486.07677 0.091925641 0.098049337 0.03994726 0.13778032 -486.07677 0 324900 -486.07677 -486.07677 -0.0010003637 -0.00035897205 -0.00070930429 -0.0019328147 -486.07677 0 324933 -486.07677 -486.07677 -0.00094745933 -0.001425607 -0.0002077474 -0.0012090236 -486.07677 0 Loop time of 11.5027 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.075134809 -486.076769761 -486.076769761 Force two-norm initial, final = 0.970317 2.12242e-06 Force max component initial, final = 0.663387 1.13271e-06 Final line search alpha, max atom move = 1 1.13271e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6968 | 9.6968 | 9.6968 | 0.0 | 84.30 Neigh | 0.85388 | 0.85388 | 0.85388 | 0.0 | 7.42 Comm | 0.32678 | 0.32678 | 0.32678 | 0.0 | 2.84 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.6237 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 102 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 : 324933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324933 -486.12634 -486.12634 -118.75915 575.67644 -417.53102 -514.42286 -486.12634 0 325000 -486.12701 -486.12701 -20.266488 6.5578593 -48.684017 -18.673305 -486.12701 0 325100 -486.12703 -486.12703 2.7344269 1.9774263 3.467444 2.7584104 -486.12703 0 325200 -486.12703 -486.12703 1.1404634 3.1491655 -0.039852919 0.31207751 -486.12703 0 325300 -486.12703 -486.12703 0.057725189 0.027356891 -0.10076262 0.24658129 -486.12703 0 325400 -486.12703 -486.12703 0.0040079927 -0.0014388595 0.0053073791 0.0081554585 -486.12703 0 325500 -486.12703 -486.12703 7.2571215e-06 -7.3612017e-06 5.4955166e-05 -2.58226e-05 -486.12703 0 325600 -486.12703 -486.12703 8.7394271e-08 1.7210132e-07 -1.3187588e-07 2.2195737e-07 -486.12703 0 325613 -486.12703 -486.12703 -1.4603052e-08 4.7793089e-10 -2.1340977e-08 -2.2946111e-08 -486.12703 0 Loop time of 13.6344 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.126342044 -486.127028098 -486.127028098 Force two-norm initial, final = 0.710832 5.9507e-11 Force max component initial, final = 0.457544 1.82386e-11 Final line search alpha, max atom move = 1 1.82386e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.903 | 11.903 | 11.903 | 0.0 | 87.30 Neigh | 0.50698 | 0.50698 | 0.50698 | 0.0 | 3.72 Comm | 0.40251 | 0.40251 | 0.40251 | 0.0 | 2.95 Output | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.12 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.8043 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 325613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325613 -486.13477 -486.13477 -28.108641 378.25095 -374.24662 -88.330257 -486.13477 0 325700 -486.13486 -486.13486 -0.32416345 0.386576 -4.1319065 2.7728401 -486.13486 0 325800 -486.13486 -486.13486 -0.90050593 -1.0903523 0.63558963 -2.2467551 -486.13486 0 325900 -486.13486 -486.13486 0.47509656 -0.35210206 0.44411665 1.3332751 -486.13486 0 326000 -486.13486 -486.13486 0.010023492 0.00096779423 -0.12403138 0.15313406 -486.13486 0 326100 -486.13486 -486.13486 0.001149034 -0.018892129 0.00085820092 0.02148103 -486.13486 0 326200 -486.13486 -486.13486 0.018612266 0.012133803 0.028144114 0.015558881 -486.13486 0 326254 -486.13486 -486.13486 0.0080574727 0.033224452 0.0047070296 -0.013759064 -486.13486 0 Loop time of 12.4528 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 = -486.134767659 -486.134864725 -486.134864725 Force two-norm initial, final = 0.430547 3.13322e-05 Force max component initial, final = 0.300609 2.63999e-05 Final line search alpha, max atom move = 1 2.63999e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.295 | 11.295 | 11.295 | 0.0 | 90.71 Neigh | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.96 Comm | 0.28411 | 0.28411 | 0.28411 | 0.0 | 2.28 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.01 Other | | 0.7516 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 326254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326254 -486.09518 -486.09518 85.630137 176.82757 -305.67599 385.73883 -486.09518 0 326300 -486.09555 -486.09555 -28.547608 -40.77849 -2.7905218 -42.073812 -486.09555 0 326400 -486.09556 -486.09556 -0.74048675 -0.43523152 0.024532494 -1.8107612 -486.09556 0 326500 -486.09557 -486.09557 0.25244714 0.61540104 0.64868481 -0.50674444 -486.09557 0 326600 -486.09557 -486.09557 -0.5020779 -0.52413738 -1.4225878 0.44049153 -486.09557 0 326700 -486.09557 -486.09557 0.074475806 0.095863135 0.14590365 -0.018339361 -486.09557 0 326800 -486.09557 -486.09557 2.3831484e-05 3.510815e-05 6.146592e-05 -2.5079618e-05 -486.09557 0 326900 -486.09557 -486.09557 6.3249645e-07 1.4673842e-06 1.428008e-06 -9.9790286e-07 -486.09557 0 327000 -486.09557 -486.09557 5.1219514e-08 6.3397871e-08 4.5604604e-08 4.4656066e-08 -486.09557 0 327100 -486.09557 -486.09557 5.6140336e-08 1.4399254e-07 -6.7378503e-08 9.1806975e-08 -486.09557 0 327174 -486.09557 -486.09557 3.0860293e-09 2.645342e-09 5.192093e-09 1.420653e-09 -486.09557 0 Loop time of 18.0643 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.095178497 -486.095566468 -486.095566468 Force two-norm initial, final = 0.430435 7.07041e-12 Force max component initial, final = 0.306554 4.12692e-12 Final line search alpha, max atom move = 1 4.12692e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.073 | 16.073 | 16.073 | 0.0 | 88.98 Neigh | 0.39382 | 0.39382 | 0.39382 | 0.0 | 2.18 Comm | 0.50108 | 0.50108 | 0.50108 | 0.0 | 2.77 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.01 Other | | 1.094 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 327174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327174 -486.00841 -486.00841 195.50834 -31.084608 -245.57964 863.18927 -486.00841 0 327200 -486.00986 -486.00986 25.550908 12.237622 43.528299 20.886804 -486.00986 0 327300 -486.01005 -486.01005 -3.8810502 -0.79455805 -6.1818494 -4.6667432 -486.01005 0 327400 -486.01005 -486.01005 -1.9503927 -1.2594403 -5.4592128 0.86747507 -486.01005 0 327500 -486.01005 -486.01005 -0.072634395 -0.045904364 -0.29699978 0.12500096 -486.01005 0 327600 -486.01005 -486.01005 -0.013852148 -0.013736944 -0.014198565 -0.013620933 -486.01005 0 327700 -486.01005 -486.01005 -3.0560501e-07 2.0242822e-07 3.8096227e-07 -1.5002055e-06 -486.01005 0 327800 -486.01005 -486.01005 1.0020252e-08 9.5257766e-09 1.2645257e-08 7.8897238e-09 -486.01005 0 327857 -486.01005 -486.01005 -1.0352523e-08 8.244539e-09 -2.4061874e-08 -1.5240234e-08 -486.01005 0 Loop time of 13.7986 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 = -486.008413458 -486.010054458 -486.010054458 Force two-norm initial, final = 0.751577 2.37962e-11 Force max component initial, final = 0.686028 1.91269e-11 Final line search alpha, max atom move = 1 1.91269e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 87.52 Neigh | 0.58632 | 0.58632 | 0.58632 | 0.0 | 4.25 Comm | 0.44563 | 0.44563 | 0.44563 | 0.0 | 3.23 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.6884 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 327857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327857 -485.88113 -485.88113 278.4049 -290.79857 -171.99532 1298.0086 -485.88113 0 327900 -485.88447 -485.88447 -14.875198 -19.500103 8.0749053 -33.200395 -485.88447 0 328000 -485.88464 -485.88464 -1.0389026 1.2143079 -4.3967202 0.06570443 -485.88464 0 328100 -485.88464 -485.88464 -0.24317401 -1.4219816 -0.62411917 1.3165787 -485.88464 0 328200 -485.88464 -485.88464 0.63088278 0.051370282 0.4958786 1.3453995 -485.88464 0 328300 -485.88464 -485.88464 0.0032797227 0.0091136328 0.0088348919 -0.0081093565 -485.88464 0 328354 -485.88464 -485.88464 0.00072933868 0.0010532168 0.0039139211 -0.0027791219 -485.88464 0 Loop time of 10.2548 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.881131367 -485.884640044 -485.884640044 Force two-norm initial, final = 1.12107 3.93283e-06 Force max component initial, final = 1.03172 3.11153e-06 Final line search alpha, max atom move = 1 3.11153e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.783 | 8.783 | 8.783 | 0.0 | 85.65 Neigh | 0.56669 | 0.56669 | 0.56669 | 0.0 | 5.53 Comm | 0.29149 | 0.29149 | 0.29149 | 0.0 | 2.84 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.017412 | 0.017412 | 0.017412 | 0.0 | 0.17 Other | | 0.596 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 328354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328354 -485.72407 -485.72407 341.93718 -475.45617 -112.22521 1613.4929 -485.72407 0 328400 -485.72916 -485.72916 -32.498445 -25.084664 -25.161436 -47.249235 -485.72916 0 328500 -485.72942 -485.72942 -3.7283181 -1.1156768 -8.785556 -1.2837215 -485.72942 0 328600 -485.72942 -485.72942 -0.59264394 -0.11134543 0.093078809 -1.7596652 -485.72942 0 328700 -485.72942 -485.72942 -0.5894023 -0.29150557 0.072669578 -1.5493709 -485.72942 0 328800 -485.72942 -485.72942 0.48508395 0.63778223 0.95113175 -0.13366213 -485.72942 0 328900 -485.72942 -485.72942 -0.031080333 0.026637222 -0.08244927 -0.037428951 -485.72942 0 329000 -485.72942 -485.72942 -0.014742331 -0.046486796 0.015189358 -0.012929555 -485.72942 0 329100 -485.72942 -485.72942 0.0005416458 -0.018783111 -0.00033658021 0.020744628 -485.72942 0 329166 -485.72942 -485.72942 0.00013969225 0.00015558589 9.9304391e-05 0.00016418648 -485.72942 0 Loop time of 16.1835 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.724074921 -485.729424711 -485.729424711 Force two-norm initial, final = 1.40807 2.11642e-07 Force max component initial, final = 1.2827 1.30501e-07 Final line search alpha, max atom move = 1 1.30501e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.128 | 14.128 | 14.128 | 0.0 | 87.30 Neigh | 0.53724 | 0.53724 | 0.53724 | 0.0 | 3.32 Comm | 0.40516 | 0.40516 | 0.40516 | 0.0 | 2.50 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.01 Other | | 1.111 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 329166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329166 -485.54987 -485.54987 392.39347 -607.1155 -39.659228 1823.9551 -485.54987 0 329200 -485.55608 -485.55608 9.0581063 -154.34338 64.211217 117.30648 -485.55608 0 329300 -485.55649 -485.55649 2.3461995 1.6933765 -1.2669201 6.6121421 -485.55649 0 329400 -485.5565 -485.5565 -0.13741109 4.6588982 -3.6806116 -1.3905199 -485.5565 0 329500 -485.5565 -485.5565 0.67275585 0.64065826 0.49988973 0.87771957 -485.5565 0 329600 -485.5565 -485.5565 -0.5117736 0.04246142 -1.316565 -0.26121717 -485.5565 0 329649 -485.5565 -485.5565 0.0015828406 -0.0024414078 -0.0018218899 0.0090118195 -485.5565 0 Loop time of 9.67117 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.549866418 -485.556496573 -485.556496573 Force two-norm initial, final = 1.60402 1.12707e-05 Force max component initial, final = 1.45032 7.16443e-06 Final line search alpha, max atom move = 1 7.16443e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6246 | 8.6246 | 8.6246 | 0.0 | 89.18 Neigh | 0.41506 | 0.41506 | 0.41506 | 0.0 | 4.29 Comm | 0.23425 | 0.23425 | 0.23425 | 0.0 | 2.42 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.396 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 329649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329649 -485.3703 -485.3703 389.7658 -725.47665 -17.769831 1912.5439 -485.3703 0 329700 -485.3771 -485.3771 9.810265 7.4018615 12.363251 9.6656826 -485.3771 0 329800 -485.37738 -485.37738 3.4244986 7.5521795 -0.96271608 3.6840323 -485.37738 0 329900 -485.37738 -485.37738 5.4615946 6.7051356 3.3731621 6.3064861 -485.37738 0 330000 -485.37739 -485.37739 0.99039502 0.91649776 0.99674659 1.0579407 -485.37739 0 330100 -485.37739 -485.37739 0.083920691 0.29418534 -0.76620712 0.72378386 -485.37739 0 330200 -485.37739 -485.37739 0.016891489 0.014738565 0.024698234 0.011237667 -485.37739 0 330300 -485.37739 -485.37739 0.00018181936 0.0012026009 0.0005038577 -0.0011610005 -485.37739 0 330334 -485.37739 -485.37739 0.0017642938 0.0017860469 0.00053045604 0.0029763783 -485.37739 0 Loop time of 13.7381 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 = -485.37029984 -485.377385556 -485.377385556 Force two-norm initial, final = 1.70315 3.05346e-06 Force max component initial, final = 1.52113 2.3668e-06 Final line search alpha, max atom move = 1 2.3668e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 87.56 Neigh | 0.50586 | 0.50586 | 0.50586 | 0.0 | 3.68 Comm | 0.29674 | 0.29674 | 0.29674 | 0.0 | 2.16 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.16 Other | | 0.8842 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 330334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330334 -485.19578 -485.19578 383.88149 -750.64258 11.468777 1890.8183 -485.19578 0 330400 -485.20238 -485.20238 70.686565 70.498794 82.682928 58.877974 -485.20238 0 330500 -485.20252 -485.20252 0.5404537 -12.355519 -0.033673055 14.010553 -485.20252 0 330600 -485.20253 -485.20253 0.54502342 -0.59175737 0.21375919 2.0130685 -485.20253 0 330700 -485.20253 -485.20253 -0.0035173911 -0.0078365661 -0.025793817 0.02307821 -485.20253 0 330800 -485.20253 -485.20253 -0.00013450842 -0.00044018656 -0.00029063413 0.00032729543 -485.20253 0 330900 -485.20253 -485.20253 -3.1740974e-07 -5.4081635e-06 4.9910825e-07 3.956826e-06 -485.20253 0 331000 -485.20253 -485.20253 -9.4819608e-09 -1.3528217e-09 -2.1115897e-08 -5.9771641e-09 -485.20253 0 331017 -485.20253 -485.20253 -8.0692582e-08 -3.549712e-08 -7.9176206e-08 -1.2740442e-07 -485.20253 0 Loop time of 13.7346 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 = -485.195776308 -485.202526231 -485.202526231 Force two-norm initial, final = 1.69195 1.23087e-10 Force max component initial, final = 1.50422 1.01338e-10 Final line search alpha, max atom move = 1 1.01338e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.953 | 11.953 | 11.953 | 0.0 | 87.03 Neigh | 0.59275 | 0.59275 | 0.59275 | 0.0 | 4.32 Comm | 0.19605 | 0.19605 | 0.19605 | 0.0 | 1.43 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.01 Other | | 0.9908 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 72 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 : 331017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331017 -485.03473 -485.03473 353.54881 -723.11227 27.340259 1756.4184 -485.03473 0 331100 -485.04053 -485.04053 -30.580251 -77.980658 -38.546345 24.786248 -485.04053 0 331200 -485.04054 -485.04054 0.51957316 2.4522569 1.5080808 -2.4016182 -485.04054 0 331300 -485.04054 -485.04054 0.021068892 0.065593768 0.13597211 -0.1383592 -485.04054 0 331400 -485.04054 -485.04054 -0.01122252 -0.012330935 -0.016802597 -0.0045340283 -485.04054 0 331500 -485.04054 -485.04054 0.00018009675 0.00018304151 0.00018480146 0.00017244726 -485.04054 0 331575 -485.04054 -485.04054 3.8065834e-07 1.3867723e-07 6.2633757e-07 3.7696023e-07 -485.04054 0 Loop time of 11.0352 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.03473453 -485.040542661 -485.040542661 Force two-norm initial, final = 1.5793 6.26013e-10 Force max component initial, final = 1.39766 4.98482e-10 Final line search alpha, max atom move = 1 4.98482e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9008 | 9.9008 | 9.9008 | 0.0 | 89.72 Neigh | 0.29429 | 0.29429 | 0.29429 | 0.0 | 2.67 Comm | 0.18614 | 0.18614 | 0.18614 | 0.0 | 1.69 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.6526 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 331575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331575 -484.89368 -484.89368 306.64429 -658.85231 31.616461 1547.1687 -484.89368 0 331600 -484.89777 -484.89777 23.678069 -46.432368 -48.213849 165.68042 -484.89777 0 331700 -484.89812 -484.89812 8.7829898 13.707778 22.676305 -10.035114 -484.89812 0 331800 -484.89812 -484.89812 -0.085150129 5.2607574 -4.2722223 -1.2439855 -484.89812 0 331900 -484.89812 -484.89812 -0.0044883032 0.003674694 -0.0023345767 -0.014805027 -484.89812 0 332000 -484.89812 -484.89812 0.00093381926 -0.00084004831 0.0010108714 0.0026306347 -484.89812 0 332077 -484.89812 -484.89812 -5.7398348e-08 1.8711298e-07 -3.6712995e-07 7.8219286e-09 -484.89812 0 Loop time of 10.3997 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 = -484.893680514 -484.898124576 -484.898124576 Force two-norm initial, final = 1.39788 2.48275e-09 Force max component initial, final = 1.23146 6.69168e-10 Final line search alpha, max atom move = 1 6.69168e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8185 | 8.8185 | 8.8185 | 0.0 | 84.80 Neigh | 0.63913 | 0.63913 | 0.63913 | 0.0 | 6.15 Comm | 0.30224 | 0.30224 | 0.30224 | 0.0 | 2.91 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.01 Other | | 0.6384 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 332077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332077 -484.77676 -484.77676 277.62615 -546.37791 47.446283 1331.8101 -484.77676 0 332100 -484.77961 -484.77961 -17.790898 12.79459 -29.260238 -36.907047 -484.77961 0 332200 -484.77989 -484.77989 -3.6520679 -8.197033 0.72551176 -3.4846823 -484.77989 0 332300 -484.7799 -484.7799 -13.058414 -17.528762 -9.0022082 -12.644273 -484.7799 0 332400 -484.7799 -484.7799 0.34560546 0.23504347 0.36326889 0.43850401 -484.7799 0 332500 -484.7799 -484.7799 -0.14869466 -0.21622154 -0.082181647 -0.1476808 -484.7799 0 332529 -484.7799 -484.7799 -0.0034056102 -0.0057998989 -0.0046061358 0.00018920405 -484.7799 0 Loop time of 9.35364 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.776757337 -484.77989903 -484.77989903 Force two-norm initial, final = 1.19465 6.15417e-06 Force max component initial, final = 1.06027 4.61899e-06 Final line search alpha, max atom move = 1 4.61899e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8449 | 7.8449 | 7.8449 | 0.0 | 83.87 Neigh | 0.68942 | 0.68942 | 0.68942 | 0.0 | 7.37 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 1.65 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.23 Other | | 0.6433 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 332529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332529 -484.68735 -484.68735 203.58389 -422.24857 26.362967 1006.6373 -484.68735 0 332600 -484.68916 -484.68916 0.92331998 -5.2429057 -57.16482 65.177686 -484.68916 0 332700 -484.68918 -484.68918 -1.7512125 -6.5202932 3.9528144 -2.6861589 -484.68918 0 332800 -484.68918 -484.68918 1.3009043 -0.009559386 2.4310269 1.4812455 -484.68918 0 332900 -484.68918 -484.68918 -1.0456321 -0.7916179 -1.8742754 -0.47100289 -484.68918 0 333000 -484.68918 -484.68918 -0.020347939 0.030611691 -0.022238301 -0.069417208 -484.68918 0 333100 -484.68918 -484.68918 0.002794086 0.0039657779 0.00044260332 0.0039738767 -484.68918 0 333200 -484.68918 -484.68918 -1.3543524e-05 -1.8982969e-05 -1.0781485e-05 -1.0866118e-05 -484.68918 0 333300 -484.68918 -484.68918 -1.3696087e-06 -1.3756857e-06 -1.6660237e-06 -1.0671166e-06 -484.68918 0 333400 -484.68918 -484.68918 -9.5372465e-10 1.0985509e-09 3.5574325e-09 -7.5171574e-09 -484.68918 0 333420 -484.68918 -484.68918 5.0922577e-09 8.683718e-09 2.5006499e-09 4.0924053e-09 -484.68918 0 Loop time of 17.5809 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.687354693 -484.689177583 -484.689177583 Force two-norm initial, final = 0.906464 8.51443e-12 Force max component initial, final = 0.801551 6.91636e-12 Final line search alpha, max atom move = 1 6.91636e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.508 | 15.508 | 15.508 | 0.0 | 88.21 Neigh | 0.50083 | 0.50083 | 0.50083 | 0.0 | 2.85 Comm | 0.46814 | 0.46814 | 0.46814 | 0.0 | 2.66 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.063122 | 0.063122 | 0.063122 | 0.0 | 0.36 Other | | 1.041 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 333420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333420 -484.62724 -484.62724 145.18048 -283.06174 20.08421 698.51897 -484.62724 0 333500 -484.62808 -484.62808 0.57051657 -0.72250679 -8.4098301 10.843887 -484.62808 0 333600 -484.62809 -484.62809 0.28051216 -0.48813072 1.9040134 -0.57434621 -484.62809 0 333700 -484.62809 -484.62809 0.49038231 0.087844216 0.13252088 1.2507818 -484.62809 0 333800 -484.62809 -484.62809 -0.0042838122 0.030969726 -0.033414447 -0.010406715 -484.62809 0 333900 -484.62809 -484.62809 0.00012905415 0.0004609237 0.00038545938 -0.00045922062 -484.62809 0 334000 -484.62809 -484.62809 -7.3002913e-08 -1.0781201e-07 -2.9728003e-08 -8.1468729e-08 -484.62809 0 334097 -484.62809 -484.62809 7.8049734e-09 -1.0699877e-08 1.1512378e-08 2.2602419e-08 -484.62809 0 Loop time of 13.484 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.627235685 -484.62809358 -484.62809358 Force two-norm initial, final = 0.625004 2.52142e-11 Force max component initial, final = 0.556288 1.79994e-11 Final line search alpha, max atom move = 1 1.79994e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 87.37 Neigh | 0.55852 | 0.55852 | 0.55852 | 0.0 | 4.14 Comm | 0.32544 | 0.32544 | 0.32544 | 0.0 | 2.41 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.15 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.7966 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 334097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334097 -484.59792 -484.59792 74.869273 -135.38354 7.250702 352.74066 -484.59792 0 334100 -484.598 -484.598 -73.5897 56.235085 -425.9738 148.96962 -484.598 0 334200 -484.59814 -484.59814 1.340012 3.5191042 0.036824779 0.46410686 -484.59814 0 334300 -484.59814 -484.59814 0.45717983 -0.1581978 -0.59944763 2.1291849 -484.59814 0 334400 -484.59814 -484.59814 0.43827711 1.4395795 -0.010453076 -0.11429511 -484.59814 0 334500 -484.59814 -484.59814 0.36967518 0.63988998 0.43446575 0.034669826 -484.59814 0 334600 -484.59814 -484.59814 -0.016734416 0.0047237419 0.054870784 -0.10979778 -484.59814 0 334639 -484.59814 -484.59814 -0.014365693 -0.024150894 -0.0077714768 -0.011174708 -484.59814 0 Loop time of 10.5913 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 = -484.597923818 -484.598144702 -484.598144702 Force two-norm initial, final = 0.313483 2.40084e-05 Force max component initial, final = 0.280946 1.92371e-05 Final line search alpha, max atom move = 1 1.92371e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6434 | 9.6434 | 9.6434 | 0.0 | 91.05 Neigh | 0.19888 | 0.19888 | 0.19888 | 0.0 | 1.88 Comm | 0.26204 | 0.26204 | 0.26204 | 0.0 | 2.47 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.042053 | 0.042053 | 0.042053 | 0.0 | 0.40 Other | | 0.4447 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 334639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334639 -484.59969 -484.59969 -3.4433031 9.2460334 -1.8862436 -17.689699 -484.59969 0 334700 -484.5997 -484.5997 1.3232355 3.328173 4.1946985 -3.5531651 -484.5997 0 334800 -484.5997 -484.5997 -1.0066556 -1.1790238 -1.879065 0.038122199 -484.5997 0 334900 -484.5997 -484.5997 0.0091617291 -0.011791545 0.0074608809 0.031815851 -484.5997 0 334923 -484.5997 -484.5997 -0.0069201327 -0.0056258923 -0.010213657 -0.0049208484 -484.5997 0 Loop time of 5.43957 on 1 procs for 284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.599686578 -484.599704347 -484.599704347 Force two-norm initial, final = 0.0296809 1.55167e-05 Force max component initial, final = 0.01409 8.13525e-06 Final line search alpha, max atom move = 1 8.13525e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9016 | 4.9016 | 4.9016 | 0.0 | 90.11 Neigh | 0.042191 | 0.042191 | 0.042191 | 0.0 | 0.78 Comm | 0.076007 | 0.076007 | 0.076007 | 0.0 | 1.40 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.419 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334923 -484.63254 -484.63254 -56.660045 179.53548 -10.120081 -339.39554 -484.63254 0 335000 -484.63278 -484.63278 14.926536 24.1003 0.16268846 20.516621 -484.63278 0 335100 -484.63278 -484.63278 -2.0969142 -4.4468401 -0.21392058 -1.629982 -484.63278 0 335200 -484.63278 -484.63278 1.6629188 0.21737595 2.9115961 1.8597845 -484.63278 0 335300 -484.63278 -484.63278 -0.067316009 -0.20013157 0.18531848 -0.18713494 -484.63278 0 335400 -484.63278 -484.63278 0.0051434824 0.016991788 -0.017370154 0.015808814 -484.63278 0 335500 -484.63278 -484.63278 1.6729829e-06 1.0865689e-05 1.2149305e-05 -1.7996046e-05 -484.63278 0 335530 -484.63278 -484.63278 3.9369396e-06 4.2523115e-06 4.9979251e-06 2.5605821e-06 -484.63278 0 Loop time of 11.8123 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.632536486 -484.632781538 -484.632781538 Force two-norm initial, final = 0.319777 7.74768e-09 Force max component initial, final = 0.270331 3.98078e-09 Final line search alpha, max atom move = 1 3.98078e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 89.89 Neigh | 0.29133 | 0.29133 | 0.29133 | 0.0 | 2.47 Comm | 0.2022 | 0.2022 | 0.2022 | 0.0 | 1.71 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.01 Other | | 0.6996 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 335530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335530 -484.69584 -484.69584 -127.74857 311.55235 -9.5396282 -685.25843 -484.69584 0 335600 -484.69671 -484.69671 17.594877 17.969388 24.670807 10.144435 -484.69671 0 335700 -484.69673 -484.69673 0.1574626 0.17687781 0.062420453 0.23308953 -484.69673 0 335800 -484.69673 -484.69673 0.054685979 0.09941533 0.11494727 -0.050304663 -484.69673 0 335900 -484.69673 -484.69673 -0.019648342 -0.016632817 -0.016695427 -0.025616782 -484.69673 0 336000 -484.69673 -484.69673 7.6743225e-05 1.6263042e-05 3.7082753e-05 0.00017688388 -484.69673 0 336100 -484.69673 -484.69673 1.0299388e-07 2.8546817e-07 5.0235601e-07 -4.7884255e-07 -484.69673 0 336165 -484.69673 -484.69673 8.6707204e-08 -4.2073401e-08 1.6401853e-07 1.3817648e-07 -484.69673 0 Loop time of 12.5205 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.695844813 -484.696729043 -484.696729043 Force two-norm initial, final = 0.62461 1.76146e-10 Force max component initial, final = 0.545788 1.30628e-10 Final line search alpha, max atom move = 1 1.30628e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.256 | 11.256 | 11.256 | 0.0 | 89.90 Neigh | 0.50147 | 0.50147 | 0.50147 | 0.0 | 4.01 Comm | 0.24688 | 0.24688 | 0.24688 | 0.0 | 1.97 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.01 Other | | 0.5145 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 336165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336165 -484.78824 -484.78824 -202.46852 414.05018 -21.085437 -1000.3703 -484.78824 0 336200 -484.78996 -484.78996 3.4945904 -39.809427 -21.043037 71.336235 -484.78996 0 336300 -484.79012 -484.79012 -0.06413392 -4.1992684 17.450998 -13.444131 -484.79012 0 336400 -484.79013 -484.79013 0.29133484 1.5023183 -1.1322944 0.50398063 -484.79013 0 336500 -484.79013 -484.79013 0.23972361 -0.86301518 0.24893115 1.3332549 -484.79013 0 336600 -484.79013 -484.79013 0.11241583 -0.13126092 0.5605578 -0.092049405 -484.79013 0 336700 -484.79013 -484.79013 0.001333641 0.0045468768 0.00061939592 -0.0011653497 -484.79013 0 336800 -484.79013 -484.79013 0.00050737431 0.00044420583 0.00041075054 0.00066716658 -484.79013 0 336900 -484.79013 -484.79013 -1.0099996e-07 1.8545457e-06 1.625164e-06 -3.7827096e-06 -484.79013 0 337000 -484.79013 -484.79013 1.4642492e-08 -1.3550973e-08 4.5477784e-08 1.2000665e-08 -484.79013 0 337100 -484.79013 -484.79013 1.6110229e-08 8.027208e-09 2.0309964e-08 1.9993514e-08 -484.79013 0 337123 -484.79013 -484.79013 -7.066653e-10 5.2751689e-09 -1.3963656e-10 -7.2555282e-09 -484.79013 0 Loop time of 18.6767 on 1 procs for 958 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.788242778 -484.790126457 -484.790126457 Force two-norm initial, final = 0.898868 8.33893e-12 Force max component initial, final = 0.796688 5.77864e-12 Final line search alpha, max atom move = 1 5.77864e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.401 | 16.401 | 16.401 | 0.0 | 87.82 Neigh | 0.48761 | 0.48761 | 0.48761 | 0.0 | 2.61 Comm | 0.47172 | 0.47172 | 0.47172 | 0.0 | 2.53 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0021799 | 0.0021799 | 0.0021799 | 0.0 | 0.01 Other | | 1.313 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 337123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337123 -484.90753 -484.90753 -266.62757 518.649 -37.184555 -1281.3472 -484.90753 0 337200 -484.91054 -484.91054 -14.611953 -43.019934 16.030859 -16.846784 -484.91054 0 337300 -484.91065 -484.91065 2.6108222 -2.9418736 4.9963653 5.7779748 -484.91065 0 337400 -484.91065 -484.91065 -0.9323631 -0.64623609 -1.0352604 -1.1155928 -484.91065 0 337500 -484.91065 -484.91065 -0.0029655332 -0.036945375 0.025072846 0.0029759296 -484.91065 0 337600 -484.91065 -484.91065 -1.9163631e-05 -2.0571537e-05 -4.1338808e-05 4.4194531e-06 -484.91065 0 337700 -484.91065 -484.91065 -1.1360707e-07 -4.5545548e-07 9.3092242e-07 -8.1628813e-07 -484.91065 0 337800 -484.91065 -484.91065 -9.2292241e-08 -5.4328004e-08 -1.3589535e-07 -8.6653367e-08 -484.91065 0 337900 -484.91065 -484.91065 1.9259837e-09 4.8614319e-09 -4.9923968e-09 5.908916e-09 -484.91065 0 338000 -484.91065 -484.91065 4.0318936e-10 1.8356987e-09 -1.9327817e-09 1.3066511e-09 -484.91065 0 338076 -484.91065 -484.91065 2.1243431e-09 6.8898069e-10 1.1115097e-09 4.5725389e-09 -484.91065 0 Loop time of 18.8758 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.907527169 -484.910649049 -484.910649049 Force two-norm initial, final = 1.14788 4.913e-12 Force max component initial, final = 1.0203 3.64131e-12 Final line search alpha, max atom move = 1 3.64131e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.829 | 16.829 | 16.829 | 0.0 | 89.16 Neigh | 0.73731 | 0.73731 | 0.73731 | 0.0 | 3.91 Comm | 0.29188 | 0.29188 | 0.29188 | 0.0 | 1.55 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.01 Other | | 1.015 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 93 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 : 338076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338076 -485.05033 -485.05033 -297.35824 637.04786 -32.114394 -1497.0082 -485.05033 0 338100 -485.05413 -485.05413 34.045761 35.99644 152.19652 -86.055681 -485.05413 0 338200 -485.05469 -485.05469 -28.653299 -22.847775 -40.092292 -23.019829 -485.05469 0 338300 -485.05472 -485.05472 -3.1612086 -7.0477149 -11.175226 8.7393151 -485.05472 0 338400 -485.05472 -485.05472 -0.16401017 -0.17438253 -1.4881337 1.1704858 -485.05472 0 338500 -485.05472 -485.05472 -0.24815974 0.89964336 -0.070396819 -1.5737258 -485.05472 0 338600 -485.05472 -485.05472 -0.074604217 -0.010933402 -0.34020291 0.12732367 -485.05472 0 338700 -485.05472 -485.05472 0.35489704 0.045350467 0.14676804 0.87257262 -485.05472 0 338800 -485.05472 -485.05472 -0.051463292 -0.04619226 0.010272221 -0.11846984 -485.05472 0 338900 -485.05472 -485.05472 4.6195797e-05 -0.0005729657 0.00062641505 8.5138044e-05 -485.05472 0 338927 -485.05472 -485.05472 -2.6947489e-05 1.0929976e-05 -4.808433e-05 -4.3688112e-05 -485.05472 0 Loop time of 16.8989 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 = -485.05032702 -485.054722873 -485.054722873 Force two-norm initial, final = 1.35112 5.98631e-08 Force max component initial, final = 1.1918 3.82756e-08 Final line search alpha, max atom move = 1 3.82756e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.91 | 14.91 | 14.91 | 0.0 | 88.23 Neigh | 0.55363 | 0.55363 | 0.55363 | 0.0 | 3.28 Comm | 0.3738 | 0.3738 | 0.3738 | 0.0 | 2.21 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.018266 | 0.018266 | 0.018266 | 0.0 | 0.11 Other | | 1.043 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 338927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338927 -485.21217 -485.21217 -366.85375 654.79416 -35.214015 -1720.1414 -485.21217 0 339000 -485.21769 -485.21769 14.806011 -51.234763 65.516183 30.136613 -485.21769 0 339100 -485.2179 -485.2179 -1.4612285 -5.9056812 6.394899 -4.8729033 -485.2179 0 339200 -485.21791 -485.21791 -3.6441177 -5.4139223 -2.7045648 -2.813866 -485.21791 0 339300 -485.21791 -485.21791 0.50831363 2.860642 -1.0671295 -0.26857165 -485.21791 0 339400 -485.21791 -485.21791 -0.34224178 -0.26491081 -0.33443614 -0.42737839 -485.21791 0 339471 -485.21791 -485.21791 0.098271454 0.085403809 0.10223957 0.10717098 -485.21791 0 Loop time of 11.0965 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.212172028 -485.217909403 -485.217909403 Force two-norm initial, final = 1.52769 0.000166096 Force max component initial, final = 1.36914 8.53138e-05 Final line search alpha, max atom move = 1 8.53138e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2849 | 9.2849 | 9.2849 | 0.0 | 83.67 Neigh | 0.73136 | 0.73136 | 0.73136 | 0.0 | 6.59 Comm | 0.36259 | 0.36259 | 0.36259 | 0.0 | 3.27 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.19 Other | | 0.6958 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 339471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339471 -485.38705 -485.38705 -369.53042 703.15672 -13.810134 -1797.9378 -485.38705 0 339500 -485.39276 -485.39276 -115.40669 -15.40699 46.886934 -377.70001 -485.39276 0 339600 -485.39358 -485.39358 -0.9679256 41.235996 -9.3404838 -34.799289 -485.39358 0 339700 -485.39361 -485.39361 -1.8963948 -4.7547773 -0.31117671 -0.62323027 -485.39361 0 339800 -485.39361 -485.39361 0.12541827 -0.18539475 0.4422556 0.11939396 -485.39361 0 339900 -485.39361 -485.39361 -0.22198489 -0.14444019 -0.39341654 -0.12809793 -485.39361 0 340000 -485.39361 -485.39361 -0.0059378372 -0.0097689455 -0.0049373259 -0.0031072401 -485.39361 0 340100 -485.39361 -485.39361 -3.1462667e-05 -1.6525885e-05 -6.8943389e-05 -8.9187269e-06 -485.39361 0 340200 -485.39361 -485.39361 5.2770093e-07 5.5071851e-07 5.1054085e-07 5.2184343e-07 -485.39361 0 340265 -485.39361 -485.39361 -2.587703e-08 -2.74654e-08 -2.814356e-08 -2.2022129e-08 -485.39361 0 Loop time of 15.8662 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 = -485.387052347 -485.393608231 -485.393608231 Force two-norm initial, final = 1.6038 4.85088e-11 Force max component initial, final = 1.43068 2.23909e-11 Final line search alpha, max atom move = 1 2.23909e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.237 | 13.237 | 13.237 | 0.0 | 83.43 Neigh | 0.78206 | 0.78206 | 0.78206 | 0.0 | 4.93 Comm | 0.64729 | 0.64729 | 0.64729 | 0.0 | 4.08 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0017705 | 0.0017705 | 0.0017705 | 0.0 | 0.01 Other | | 1.197 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340265 -485.56631 -485.56631 -366.47977 670.61628 20.349329 -1790.4049 -485.56631 0 340300 -485.57228 -485.57228 -6.9298919 14.630089 -302.8023 267.38254 -485.57228 0 340400 -485.57302 -485.57302 -16.541601 -42.234167 1.8722771 -9.2629125 -485.57302 0 340500 -485.57303 -485.57303 -1.5790527 -1.9716583 -1.1796402 -1.5858597 -485.57303 0 340600 -485.57304 -485.57304 0.16219146 0.46486164 0.061659745 -0.039947018 -485.57304 0 340700 -485.57304 -485.57304 0.0002060251 0.00029650748 0.00046825566 -0.00014668784 -485.57304 0 340800 -485.57304 -485.57304 2.1360006e-06 2.0463612e-05 -7.0450723e-05 5.6395113e-05 -485.57304 0 340900 -485.57304 -485.57304 -6.4472941e-08 -7.0287182e-08 -9.3963927e-08 -2.9167714e-08 -485.57304 0 340975 -485.57304 -485.57304 -4.5649923e-08 -6.6560584e-08 -5.0549612e-08 -1.9839572e-08 -485.57304 0 Loop time of 14.1724 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.566312096 -485.573035182 -485.573035182 Force two-norm initial, final = 1.59118 6.95763e-11 Force max component initial, final = 1.42431 5.2923e-11 Final line search alpha, max atom move = 1 5.2923e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.829 | 11.829 | 11.829 | 0.0 | 83.47 Neigh | 0.5567 | 0.5567 | 0.5567 | 0.0 | 3.93 Comm | 0.55806 | 0.55806 | 0.55806 | 0.0 | 3.94 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.01 Other | | 1.226 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 340975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340975 -485.73906 -485.73906 -377.35652 539.05616 37.548348 -1708.6741 -485.73906 0 341000 -485.74441 -485.74441 -23.694196 6.6462253 99.978996 -177.70781 -485.74441 0 341100 -485.7453 -485.7453 24.730318 -79.610811 47.543338 106.25843 -485.7453 0 341200 -485.74534 -485.74534 -3.33771 -5.3698233 -1.0820641 -3.5612426 -485.74534 0 341300 -485.74535 -485.74535 0.83707641 1.9170069 0.49752239 0.096699903 -485.74535 0 341400 -485.74535 -485.74535 -0.00040155825 -0.002795163 0.00044065641 0.0011498318 -485.74535 0 341500 -485.74535 -485.74535 -1.9932389e-05 0.00012170589 -0.00027216818 9.0665126e-05 -485.74535 0 341600 -485.74535 -485.74535 -3.8584443e-06 -4.7824689e-06 -5.199852e-06 -1.593012e-06 -485.74535 0 341700 -485.74535 -485.74535 4.4976213e-09 -4.6869695e-09 -1.6168816e-08 3.434865e-08 -485.74535 0 341753 -485.74535 -485.74535 -6.9993091e-09 -1.6191123e-08 1.6676317e-08 -2.1483121e-08 -485.74535 0 Loop time of 16.0126 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 = -485.739058699 -485.745346505 -485.745346505 Force two-norm initial, final = 1.49436 2.85491e-11 Force max component initial, final = 1.35895 1.70891e-11 Final line search alpha, max atom move = 1 1.70891e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.505 | 13.505 | 13.505 | 0.0 | 84.34 Neigh | 1.1931 | 1.1931 | 1.1931 | 0.0 | 7.45 Comm | 0.42282 | 0.42282 | 0.42282 | 0.0 | 2.64 Output | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.13 Modify | 0.042595 | 0.042595 | 0.042595 | 0.0 | 0.27 Other | | 0.8286 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341753 -485.89412 -485.89412 -314.55287 446.63985 109.79776 -1500.0962 -485.89412 0 341800 -485.89878 -485.89878 -31.127382 -9.2203744 -105.97292 21.811145 -485.89878 0 341900 -485.89905 -485.89905 -1.0823997 7.697882 1.6163196 -12.561401 -485.89905 0 342000 -485.89906 -485.89906 2.6024808 8.3760852 6.4446526 -7.0132954 -485.89906 0 342100 -485.89906 -485.89906 -0.73226833 -1.0281036 -0.38583022 -0.78287118 -485.89906 0 342200 -485.89906 -485.89906 0.066449354 0.081046454 0.04578344 0.072518169 -485.89906 0 342300 -485.89906 -485.89906 5.3225328e-06 3.1714513e-06 1.2765544e-05 3.060259e-08 -485.89906 0 342390 -485.89906 -485.89906 3.6813881e-06 3.8249172e-06 -3.6045435e-06 1.082379e-05 -485.89906 0 Loop time of 12.6162 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.894118386 -485.899059805 -485.899059805 Force two-norm initial, final = 1.30979 9.84986e-09 Force max component initial, final = 1.19276 8.60786e-09 Final line search alpha, max atom move = 1 8.60786e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 86.37 Neigh | 0.60324 | 0.60324 | 0.60324 | 0.0 | 4.78 Comm | 0.28081 | 0.28081 | 0.28081 | 0.0 | 2.23 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.01 Other | | 0.8335 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 342390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342390 -486.01884 -486.01884 -256.15821 263.94991 174.57177 -1206.9963 -486.01884 0 342400 -486.02127 -486.02127 9.8158174 188.08786 -96.213928 -62.426484 -486.02127 0 342500 -486.02204 -486.02204 1.5708551 -7.9816306 26.613197 -13.919001 -486.02204 0 342600 -486.02206 -486.02206 0.36113612 -0.38557077 0.96942679 0.49955235 -486.02206 0 342700 -486.02206 -486.02206 1.7131186 2.3145025 2.0258946 0.79895888 -486.02206 0 342800 -486.02206 -486.02206 0.23978378 0.80306922 -0.12924685 0.045528954 -486.02206 0 342900 -486.02206 -486.02206 -0.0093209095 -0.0078731807 -0.0057464771 -0.014343071 -486.02206 0 343000 -486.02206 -486.02206 -0.00038627622 -0.00053178628 -0.00021252102 -0.00041452137 -486.02206 0 343100 -486.02206 -486.02206 9.8847342e-07 1.0790002e-06 9.7412619e-07 9.1229383e-07 -486.02206 0 343200 -486.02206 -486.02206 3.8735362e-08 -6.909666e-08 5.7320429e-08 1.2798232e-07 -486.02206 0 343272 -486.02206 -486.02206 4.9242988e-09 6.038512e-09 2.1604076e-08 -1.2869691e-08 -486.02206 0 Loop time of 17.314 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.01884481 -486.022056431 -486.022056431 Force two-norm initial, final = 1.04237 2.29033e-11 Force max component initial, final = 0.959521 1.71715e-11 Final line search alpha, max atom move = 1 1.71715e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 88.39 Neigh | 0.55689 | 0.55689 | 0.55689 | 0.0 | 3.22 Comm | 0.29207 | 0.29207 | 0.29207 | 0.0 | 1.69 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.01 Other | | 1.158 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 343272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343272 -486.10285 -486.10285 -178.12813 17.588283 243.62491 -795.59759 -486.10285 0 343300 -486.10417 -486.10417 9.7627319 -7.1068534 91.118894 -54.723845 -486.10417 0 343400 -486.1043 -486.1043 0.23776141 -0.074202904 0.54294037 0.24454678 -486.1043 0 343500 -486.1043 -486.1043 2.6352111 4.166209 0.54400214 3.1954222 -486.1043 0 343600 -486.1043 -486.1043 -0.12753326 -0.22234319 0.15123757 -0.31149417 -486.1043 0 343700 -486.1043 -486.1043 0.0089967988 0.011674146 0.015369824 -5.3572689e-05 -486.1043 0 343800 -486.1043 -486.1043 0.00047501091 0.0017157696 0.0005710469 -0.00086178375 -486.1043 0 343900 -486.1043 -486.1043 2.3875775e-06 2.9349202e-05 -2.9304101e-05 7.117632e-06 -486.1043 0 344000 -486.1043 -486.1043 9.5863756e-08 1.0151628e-06 -4.9659047e-07 -2.3098105e-07 -486.1043 0 344100 -486.1043 -486.1043 -1.8938633e-09 -2.2974576e-08 1.5866451e-08 1.4265353e-09 -486.1043 0 344107 -486.1043 -486.1043 5.3988132e-09 1.2158013e-08 1.2544804e-09 2.7839468e-09 -486.1043 0 Loop time of 16.1406 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 = -486.102853277 -486.104300149 -486.104300149 Force two-norm initial, final = 0.696032 1.19646e-11 Force max component initial, final = 0.632371 9.66225e-12 Final line search alpha, max atom move = 1 9.66225e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.41 | 14.41 | 14.41 | 0.0 | 89.28 Neigh | 0.2789 | 0.2789 | 0.2789 | 0.0 | 1.73 Comm | 0.42396 | 0.42396 | 0.42396 | 0.0 | 2.63 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 1.025 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 344107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344107 -486.13949 -486.13949 -71.006947 -180.88926 302.18851 -334.32009 -486.13949 0 344200 -486.1398 -486.1398 -14.222022 -24.447434 -15.502993 -2.7156404 -486.1398 0 344300 -486.1398 -486.1398 0.52176862 0.56853081 1.7765387 -0.7797637 -486.1398 0 344400 -486.1398 -486.1398 -0.013331547 -0.072738817 0.37585655 -0.34311237 -486.1398 0 344500 -486.1398 -486.1398 0.11255733 0.14709896 0.1552515 0.035321522 -486.1398 0 344600 -486.1398 -486.1398 0.0012193719 0.0074000642 0.0024900933 -0.0062320417 -486.1398 0 344700 -486.1398 -486.1398 1.4305698e-05 -1.1333417e-05 -4.9737817e-05 0.00010398833 -486.1398 0 344800 -486.1398 -486.1398 5.2700695e-08 2.6579158e-08 2.7337182e-08 1.0418575e-07 -486.1398 0 344900 -486.1398 -486.1398 -2.335558e-08 -9.8503535e-09 -5.0321419e-08 -9.894967e-09 -486.1398 0 345000 -486.1398 -486.1398 2.0825389e-08 1.3893694e-08 3.8960595e-08 9.6218792e-09 -486.1398 0 345039 -486.1398 -486.1398 -1.0090325e-08 -8.5835196e-09 -1.2357121e-09 -2.0451744e-08 -486.1398 0 Loop time of 17.9468 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.139493392 -486.139803383 -486.139803383 Force two-norm initial, final = 0.398286 1.78774e-11 Force max component initial, final = 0.265701 1.62548e-11 Final line search alpha, max atom move = 1 1.62548e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.732 | 15.732 | 15.732 | 0.0 | 87.66 Neigh | 0.36663 | 0.36663 | 0.36663 | 0.0 | 2.04 Comm | 0.62715 | 0.62715 | 0.62715 | 0.0 | 3.49 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.042866 | 0.042866 | 0.042866 | 0.0 | 0.24 Other | | 1.177 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 345039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345039 -486.12816 -486.12816 13.504793 -430.06234 369.99112 100.5856 -486.12816 0 345100 -486.12827 -486.12827 1.1549428 1.831178 -0.49900925 2.1326597 -486.12827 0 345200 -486.12828 -486.12828 0.086949526 0.32238216 0.76720696 -0.82874054 -486.12828 0 345300 -486.12828 -486.12828 0.094311068 0.93499698 0.36775767 -1.0198214 -486.12828 0 345400 -486.12828 -486.12828 -0.068129635 0.38998061 -0.53264874 -0.061720782 -486.12828 0 345500 -486.12828 -486.12828 -6.8913019e-07 -0.0019696079 0.0015288608 0.00043867971 -486.12828 0 345600 -486.12828 -486.12828 -3.5211397e-05 -0.00033468293 3.2722373e-05 0.00019632637 -486.12828 0 345700 -486.12828 -486.12828 9.5756895e-07 -7.9032965e-07 -1.3061517e-06 4.9691882e-06 -486.12828 0 345800 -486.12828 -486.12828 -3.4377227e-08 -3.9520537e-08 -3.2322843e-08 -3.12883e-08 -486.12828 0 345829 -486.12828 -486.12828 -1.7457812e-09 -3.3064465e-09 -4.3868614e-10 -1.4922111e-09 -486.12828 0 Loop time of 14.9841 on 1 procs for 790 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 = -486.128162119 -486.128275861 -486.128275861 Force two-norm initial, final = 0.460262 4.35703e-12 Force max component initial, final = 0.341778 2.62818e-12 Final line search alpha, max atom move = 1 2.62818e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 88.50 Neigh | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.34 Comm | 0.32755 | 0.32755 | 0.32755 | 0.0 | 2.19 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.01 Other | | 1.342 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 345829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345829 -486.07426 -486.07426 125.51505 -589.55608 422.00609 544.09512 -486.07426 0 345900 -486.075 -486.075 -0.80323572 -1.4105684 3.668311 -4.6674497 -486.075 0 346000 -486.07501 -486.07501 1.5850702 2.7301792 -0.37546915 2.4005006 -486.07501 0 346100 -486.07501 -486.07501 -0.81538042 -1.2029387 0.74599993 -1.9892025 -486.07501 0 346200 -486.07501 -486.07501 -0.050741083 -0.38806949 0.025673135 0.2101731 -486.07501 0 346300 -486.07501 -486.07501 -0.00057085165 -0.00051523332 -0.00054878298 -0.00064853866 -486.07501 0 346400 -486.07501 -486.07501 -1.6307982e-06 -4.2824867e-05 -1.9981944e-05 5.7914417e-05 -486.07501 0 346496 -486.07501 -486.07501 1.7929255e-07 -1.7798908e-07 4.150046e-07 3.0086214e-07 -486.07501 0 Loop time of 12.9792 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.074257401 -486.075012694 -486.075012694 Force two-norm initial, final = 0.735714 4.87733e-10 Force max component initial, final = 0.468534 3.29777e-10 Final line search alpha, max atom move = 1 3.29777e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.156 | 11.156 | 11.156 | 0.0 | 85.96 Neigh | 0.46845 | 0.46845 | 0.46845 | 0.0 | 3.61 Comm | 0.31777 | 0.31777 | 0.31777 | 0.0 | 2.45 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.01 Other | | 1.035 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 346496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346496 -485.98777 -485.98777 170.42857 -779.66484 439.13719 851.81336 -485.98777 0 346500 -485.98889 -485.98889 138.32525 110.46131 -294.72495 599.23938 -485.98889 0 346600 -485.98951 -485.98951 -2.2749626 10.73196 -5.2544412 -12.302407 -485.98951 0 346700 -485.98952 -485.98952 2.1192168 2.2889589 2.542378 1.5263133 -485.98952 0 346800 -485.98952 -485.98952 -0.038098165 -0.036063034 -0.037569719 -0.040661742 -485.98952 0 346808 -485.98952 -485.98952 0.0092274795 0.0096117601 -0.026449554 0.044520232 -485.98952 0 Loop time of 6.42239 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.987767292 -485.989521449 -485.989521449 Force two-norm initial, final = 1.00954 4.97123e-05 Force max component initial, final = 0.677005 3.53797e-05 Final line search alpha, max atom move = 1 3.53797e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4277 | 5.4277 | 5.4277 | 0.0 | 84.51 Neigh | 0.54572 | 0.54572 | 0.54572 | 0.0 | 8.50 Comm | 0.14879 | 0.14879 | 0.14879 | 0.0 | 2.32 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.01 Other | | 0.2993 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 346808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346808 -485.90359 -485.90359 193.40362 0.38189889 -286.37665 866.20561 -485.90359 0 346900 -485.90513 -485.90513 6.7669689 21.664163 12.328256 -13.691512 -485.90513 0 347000 -485.90513 -485.90513 -2.8546697 -2.9573716 -1.7077511 -3.8988865 -485.90513 0 347100 -485.90514 -485.90514 -1.2620185 0.24714516 -1.8947066 -2.138494 -485.90514 0 347200 -485.90514 -485.90514 0.00066667338 0.0030568374 -0.0023211247 0.0012643073 -485.90514 0 347221 -485.90514 -485.90514 -0.005472771 -0.0054378353 -0.0049189206 -0.0060615571 -485.90514 0 Loop time of 8.32063 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.903592454 -485.905135618 -485.905135618 Force two-norm initial, final = 0.760191 1.03194e-05 Force max component initial, final = 0.688516 4.81762e-06 Final line search alpha, max atom move = 1 4.81762e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4073 | 7.4073 | 7.4073 | 0.0 | 89.02 Neigh | 0.37379 | 0.37379 | 0.37379 | 0.0 | 4.49 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 1.83 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.01 Other | | 0.3859 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 347221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347221 -485.7826 -485.7826 242.32953 -835.15448 356.61782 1205.5253 -485.7826 0 347300 -485.78581 -485.78581 -7.6704712 30.294123 -55.227902 1.9223658 -485.78581 0 347400 -485.78582 -485.78582 0.39417606 -2.3720367 0.9215465 2.6330184 -485.78582 0 347500 -485.78582 -485.78582 0.07776762 0.60385727 -0.45035436 0.079799946 -485.78582 0 347600 -485.78582 -485.78582 0.016986833 0.018035301 0.015411305 0.017513893 -485.78582 0 347700 -485.78582 -485.78582 -1.1013982e-05 6.0584557e-05 7.2521413e-06 -0.00010087865 -485.78582 0 347800 -485.78582 -485.78582 2.5895143e-07 1.1359845e-05 1.7533992e-06 -1.233639e-05 -485.78582 0 347900 -485.78582 -485.78582 7.7592952e-09 -6.1929749e-09 2.2969473e-08 6.5013878e-09 -485.78582 0 348000 -485.78582 -485.78582 1.4580304e-10 -1.3967799e-09 -5.508389e-09 7.3425781e-09 -485.78582 0 348045 -485.78582 -485.78582 -1.0420827e-08 -1.4517012e-08 -5.5917197e-09 -1.1153748e-08 -485.78582 0 Loop time of 16.255 on 1 procs for 824 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 = -485.782603469 -485.785818717 -485.785818717 Force two-norm initial, final = 1.24397 1.57479e-11 Force max component initial, final = 0.958338 1.15458e-11 Final line search alpha, max atom move = 1 1.15458e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 88.16 Neigh | 0.44466 | 0.44466 | 0.44466 | 0.0 | 2.74 Comm | 0.4009 | 0.4009 | 0.4009 | 0.0 | 2.47 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.022168 | 0.022168 | 0.022168 | 0.0 | 0.14 Other | | 1.057 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 348045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348045 -485.65695 -485.65695 270.1772 -833.02445 344.60005 1298.956 -485.65695 0 348100 -485.66039 -485.66039 32.276737 101.05335 -39.243204 35.020062 -485.66039 0 348200 -485.66046 -485.66046 -0.032832996 -0.14718138 2.2840903 -2.2354079 -485.66046 0 348300 -485.66046 -485.66046 0.8903038 0.94566851 -0.60405302 2.3292959 -485.66046 0 348400 -485.66046 -485.66046 0.63232771 0.88114522 0.78336538 0.23247252 -485.66046 0 348500 -485.66047 -485.66047 -0.01083344 -0.12551243 -0.11417012 0.20718223 -485.66047 0 348600 -485.66047 -485.66047 0.047767427 0.041574503 0.041725453 0.060002326 -485.66047 0 348700 -485.66047 -485.66047 0.0020899686 0.0012100495 0.0032314879 0.0018283686 -485.66047 0 348800 -485.66047 -485.66047 -1.4948105e-07 -6.2908438e-06 -5.9224127e-06 1.1764813e-05 -485.66047 0 348900 -485.66047 -485.66047 -1.1632345e-08 -1.5212482e-08 -1.3449347e-08 -6.2352063e-09 -485.66047 0 349000 -485.66047 -485.66047 5.1851568e-10 9.4660264e-09 -3.4237179e-10 -7.5681076e-09 -485.66047 0 349058 -485.66047 -485.66047 -2.3324037e-09 2.5474704e-09 -6.9814412e-09 -2.5632403e-09 -485.66047 0 Loop time of 20.8292 on 1 procs for 1013 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 = -485.656951827 -485.660465295 -485.660465295 Force two-norm initial, final = 1.30394 6.73304e-12 Force max component initial, final = 1.03277 5.55082e-12 Final line search alpha, max atom move = 1 5.55082e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 90.39 Neigh | 0.42304 | 0.42304 | 0.42304 | 0.0 | 2.03 Comm | 0.39472 | 0.39472 | 0.39472 | 0.0 | 1.90 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0022473 | 0.0022473 | 0.0022473 | 0.0 | 0.01 Other | | 1.181 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 349058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349058 -485.53581 -485.53581 264.12105 -785.64548 312.16187 1265.8468 -485.53581 0 349100 -485.5389 -485.5389 4.3464108 -10.130714 26.082093 -2.9121466 -485.5389 0 349200 -485.53906 -485.53906 0.088048102 2.4337626 -2.9785582 0.80893996 -485.53906 0 349300 -485.53907 -485.53907 -0.12999795 1.0189418 0.30659198 -1.7155276 -485.53907 0 349400 -485.53907 -485.53907 0.089328293 0.0018916859 -0.00063520871 0.2667284 -485.53907 0 349500 -485.53907 -485.53907 7.6597662e-05 -1.528519e-05 0.00012139818 0.00012368 -485.53907 0 349600 -485.53907 -485.53907 1.5775919e-06 1.1695369e-07 3.8822076e-06 7.3361439e-07 -485.53907 0 349700 -485.53907 -485.53907 -2.9095367e-09 2.4110283e-09 4.6248046e-09 -1.5764443e-08 -485.53907 0 349704 -485.53907 -485.53907 -2.5388224e-09 -8.7396687e-09 1.3004678e-08 -1.1881476e-08 -485.53907 0 Loop time of 13.803 on 1 procs for 646 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 = -485.53580919 -485.539066729 -485.539066729 Force two-norm initial, final = 1.25597 1.96709e-11 Force max component initial, final = 1.00661 1.03417e-11 Final line search alpha, max atom move = 1 1.03417e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 88.14 Neigh | 0.61092 | 0.61092 | 0.61092 | 0.0 | 4.43 Comm | 0.42028 | 0.42028 | 0.42028 | 0.0 | 3.04 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.16 Other | | 0.5828 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 349704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349704 -485.4273 -485.4273 231.10152 -703.48127 260.27669 1136.5091 -485.4273 0 349800 -485.42988 -485.42988 3.1965656 -7.7778734 7.0223072 10.345263 -485.42988 0 349900 -485.4299 -485.4299 3.1548955 3.0263673 2.4039526 4.0343665 -485.4299 0 350000 -485.4299 -485.4299 2.1799217 1.3733096 -0.17856914 5.3450248 -485.4299 0 350100 -485.4299 -485.4299 0.70305315 1.7200192 0.82851175 -0.43937154 -485.4299 0 350193 -485.4299 -485.4299 -0.011390228 -0.010400561 -0.0022189886 -0.021551136 -485.4299 0 Loop time of 10.3912 on 1 procs for 489 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 = -485.427302292 -485.429896905 -485.429896905 Force two-norm initial, final = 1.12386 2.25568e-05 Force max component initial, final = 0.903912 1.71386e-05 Final line search alpha, max atom move = 1 1.71386e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7306 | 8.7306 | 8.7306 | 0.0 | 84.02 Neigh | 0.69767 | 0.69767 | 0.69767 | 0.0 | 6.71 Comm | 0.28915 | 0.28915 | 0.28915 | 0.0 | 2.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.6725 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 350193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350193 -485.33776 -485.33776 227.14159 -536.62016 239.0843 978.96063 -485.33776 0 350200 -485.33901 -485.33901 -63.332215 -403.29704 -54.304815 267.60521 -485.33901 0 350300 -485.33958 -485.33958 2.0940395 1.3935324 2.3761747 2.5124115 -485.33958 0 350400 -485.33959 -485.33959 -0.10116863 1.5929978 -2.0283302 0.13182658 -485.33959 0 350500 -485.33959 -485.33959 -0.056820427 -0.13025844 0.037993015 -0.078195854 -485.33959 0 350600 -485.33959 -485.33959 0.0016246633 0.0032259935 -0.0017479314 0.0033959279 -485.33959 0 350700 -485.33959 -485.33959 -1.9479817e-05 -1.1038233e-05 -2.7146544e-05 -2.0254675e-05 -485.33959 0 350800 -485.33959 -485.33959 -1.3646988e-07 -9.2714192e-08 -4.5689102e-07 1.4019558e-07 -485.33959 0 350900 -485.33959 -485.33959 -2.0009918e-08 2.3591113e-08 9.1267839e-08 -1.7488871e-07 -485.33959 0 351000 -485.33959 -485.33959 1.3545232e-08 2.544813e-08 7.7832037e-09 7.404361e-09 -485.33959 0 351012 -485.33959 -485.33959 1.021317e-08 1.1941412e-08 1.5730523e-08 2.9675738e-09 -485.33959 0 Loop time of 16.021 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 = -485.33776208 -485.339588159 -485.339588159 Force two-norm initial, final = 0.941961 1.72533e-11 Force max component initial, final = 0.778724 1.25136e-11 Final line search alpha, max atom move = 1 1.25136e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 89.09 Neigh | 0.38908 | 0.38908 | 0.38908 | 0.0 | 2.43 Comm | 0.37547 | 0.37547 | 0.37547 | 0.0 | 2.34 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.11 Other | | 0.9645 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 351012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351012 -485.27171 -485.27171 147.15461 -415.27692 152.84825 703.89248 -485.27171 0 351100 -485.27269 -485.27269 -3.2677244 1.9467865 -16.108587 4.3586272 -485.27269 0 351200 -485.27269 -485.27269 0.97799501 4.5082499 0.025620266 -1.5998851 -485.27269 0 351300 -485.27269 -485.27269 -0.56022946 -0.70504308 -0.29944809 -0.67619721 -485.27269 0 351400 -485.27269 -485.27269 0.0065129509 0.061351881 -0.055894838 0.01408181 -485.27269 0 351444 -485.27269 -485.27269 0.0015029687 0.014900094 0.0055413886 -0.015932576 -485.27269 0 Loop time of 8.62658 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.271712707 -485.272691549 -485.272691549 Force two-norm initial, final = 0.68663 2.57039e-05 Force max component initial, final = 0.56 1.26748e-05 Final line search alpha, max atom move = 1 1.26748e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.709 | 7.709 | 7.709 | 0.0 | 89.36 Neigh | 0.30418 | 0.30418 | 0.30418 | 0.0 | 3.53 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 2.01 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.4388 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 351444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351444 -485.23167 -485.23167 101.8077 -236.86683 94.012748 448.27717 -485.23167 0 351500 -485.23205 -485.23205 -49.992738 -12.141402 -76.472103 -61.364709 -485.23205 0 351600 -485.23206 -485.23206 0.66327895 -0.0071355475 0.56069047 1.4362819 -485.23206 0 351700 -485.23206 -485.23206 0.1743613 -0.096020837 0.29446839 0.32463635 -485.23206 0 351800 -485.23206 -485.23206 -0.0023016785 0.057732733 -0.065610965 0.00097319718 -485.23206 0 351900 -485.23206 -485.23206 -0.0001263851 -0.00080354118 0.00059431 -0.00016992412 -485.23206 0 352000 -485.23206 -485.23206 -1.7342209e-05 -1.7488023e-05 -2.3491825e-05 -1.1046779e-05 -485.23206 0 352100 -485.23206 -485.23206 -1.5344592e-09 8.1182055e-09 -5.2634722e-09 -7.458111e-09 -485.23206 0 352200 -485.23206 -485.23206 5.867835e-09 8.3075941e-09 4.7940138e-09 4.501897e-09 -485.23206 0 352224 -485.23206 -485.23206 7.1992395e-09 1.1545562e-08 -1.858073e-09 1.191023e-08 -485.23206 0 Loop time of 15.2268 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.231674523 -485.232057961 -485.232057961 Force two-norm initial, final = 0.425674 1.36128e-11 Force max component initial, final = 0.356673 9.47609e-12 Final line search alpha, max atom move = 1 9.47609e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 88.48 Neigh | 0.35001 | 0.35001 | 0.35001 | 0.0 | 2.30 Comm | 0.37954 | 0.37954 | 0.37954 | 0.0 | 2.49 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 0.01 Other | | 1.022 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 352224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352224 -485.21908 -485.21908 37.549063 -59.717811 36.565968 135.79903 -485.21908 0 352300 -485.21913 -485.21913 0.94792625 1.379122 0.26808081 1.1965759 -485.21913 0 352400 -485.21913 -485.21913 -0.11311911 -0.061558237 -0.44826758 0.1704685 -485.21913 0 352500 -485.21913 -485.21913 -0.0047169603 0.0010090489 -0.008162648 -0.0069972819 -485.21913 0 352600 -485.21913 -485.21913 -3.0427771e-05 -0.00016966526 0.00018336129 -0.00010497934 -485.21913 0 352700 -485.21913 -485.21913 1.1333768e-07 1.6195563e-07 6.2931202e-08 1.1512621e-07 -485.21913 0 352774 -485.21913 -485.21913 -1.9859976e-09 -3.8144423e-09 -1.2819583e-09 -8.6159232e-10 -485.21913 0 Loop time of 10.6752 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 = -485.21907803 -485.21912731 -485.21912731 Force two-norm initial, final = 0.128312 6.65513e-12 Force max component initial, final = 0.108056 3.03531e-12 Final line search alpha, max atom move = 1 3.03531e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5901 | 9.5901 | 9.5901 | 0.0 | 89.84 Neigh | 0.22758 | 0.22758 | 0.22758 | 0.0 | 2.13 Comm | 0.30239 | 0.30239 | 0.30239 | 0.0 | 2.83 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.01 Other | | 0.5537 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 352774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352774 -485.23458 -485.23458 -20.266053 102.31183 -34.711945 -128.39804 -485.23458 0 352800 -485.23463 -485.23463 -8.7466595 -3.6279355 -16.34296 -6.2690825 -485.23463 0 352900 -485.23463 -485.23463 -3.4803244 -6.6869309 -1.5839512 -2.1700912 -485.23463 0 353000 -485.23463 -485.23463 0.02265411 0.092331105 -0.014859079 -0.0095096949 -485.23463 0 353100 -485.23463 -485.23463 0.0019901933 0.00093834535 -0.005925668 0.010957902 -485.23463 0 Loop time of 6.37606 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.234577318 -485.234632701 -485.234632701 Force two-norm initial, final = 0.141309 1.21516e-05 Force max component initial, final = 0.10217 8.71962e-06 Final line search alpha, max atom move = 1 8.71962e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8003 | 5.8003 | 5.8003 | 0.0 | 90.97 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 1.62 Comm | 0.084165 | 0.084165 | 0.084165 | 0.0 | 1.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.01 Other | | 0.3874 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 353100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353100 -485.27735 -485.27735 -79.205382 274.20219 -85.111412 -426.70692 -485.27735 0 353200 -485.27776 -485.27776 -0.51102967 0.11655554 -0.28664663 -1.3629979 -485.27776 0 353300 -485.27776 -485.27776 0.076755666 -1.8210202 1.4316572 0.61962995 -485.27776 0 353400 -485.27776 -485.27776 0.16375323 -0.014469146 0.073775889 0.43195294 -485.27776 0 353500 -485.27776 -485.27776 -0.076290218 0.12445008 -0.083669754 -0.26965098 -485.27776 0 353600 -485.27776 -485.27776 -0.055909887 -0.065954162 -0.033598301 -0.068177199 -485.27776 0 353700 -485.27776 -485.27776 -0.0054284752 -0.020044589 -0.0059026594 0.0096618229 -485.27776 0 353733 -485.27776 -485.27776 -0.00028851098 -0.00017317471 0.0019127111 -0.0026050693 -485.27776 0 Loop time of 12.4684 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.277354892 -485.277759564 -485.277759564 Force two-norm initial, final = 0.425843 4.0708e-06 Force max component initial, final = 0.339537 2.07298e-06 Final line search alpha, max atom move = 1 2.07298e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.198 | 11.198 | 11.198 | 0.0 | 89.81 Neigh | 0.26894 | 0.26894 | 0.26894 | 0.0 | 2.16 Comm | 0.32219 | 0.32219 | 0.32219 | 0.0 | 2.58 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.01 Other | | 0.6778 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 353733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353733 -485.34584 -485.34584 -125.87902 428.3893 -130.311 -675.71536 -485.34584 0 353800 -485.34682 -485.34682 6.6608952 6.0418311 5.7227809 8.2180738 -485.34682 0 353900 -485.34684 -485.34684 -1.959182 -2.4859255 -3.5198864 0.12826575 -485.34684 0 354000 -485.34684 -485.34684 0.84115572 0.54862767 2.581961 -0.60712152 -485.34684 0 354100 -485.34684 -485.34684 1.3006035 2.8189676 0.49350917 0.58933362 -485.34684 0 354200 -485.34684 -485.34684 0.0013317828 -0.0023951099 -0.018394739 0.024785198 -485.34684 0 354300 -485.34684 -485.34684 -0.00056494018 -0.00079951362 -0.00049317737 -0.00040212953 -485.34684 0 354400 -485.34684 -485.34684 8.9816012e-07 -8.5541595e-06 2.2503485e-05 -1.1254845e-05 -485.34684 0 354500 -485.34684 -485.34684 1.4280485e-06 6.8766761e-07 2.0186993e-06 1.5777786e-06 -485.34684 0 354535 -485.34684 -485.34684 -3.6835782e-09 -3.8404683e-09 -9.1667295e-10 -6.2935932e-09 -485.34684 0 Loop time of 15.9597 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.345839201 -485.346838688 -485.346838688 Force two-norm initial, final = 0.670892 1.30429e-11 Force max component initial, final = 0.537644 5.00795e-12 Final line search alpha, max atom move = 1 5.00795e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.04 | 14.04 | 14.04 | 0.0 | 87.97 Neigh | 0.51642 | 0.51642 | 0.51642 | 0.0 | 3.24 Comm | 0.35936 | 0.35936 | 0.35936 | 0.0 | 2.25 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.01 Other | | 1.041 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 354535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354535 -485.43689 -485.43689 -201.18032 542.90749 -208.49231 -937.95613 -485.43689 0 354600 -485.43865 -485.43865 -20.809362 -39.648468 -4.0625239 -18.717093 -485.43865 0 354700 -485.4387 -485.4387 1.1177226 5.4715604 -0.070682257 -2.0477104 -485.4387 0 354800 -485.4387 -485.4387 1.6251157 3.7837128 0.7332309 0.35840325 -485.4387 0 354900 -485.4387 -485.4387 -3.0074054 -2.4975063 -4.6251716 -1.8995384 -485.4387 0 355000 -485.4387 -485.4387 -0.0028487059 -0.011425048 0.014283685 -0.011404755 -485.4387 0 355091 -485.4387 -485.4387 0.00022802298 -0.00099880986 0.0050523273 -0.0033694485 -485.4387 0 Loop time of 11.3633 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.436888174 -485.438703555 -485.438703555 Force two-norm initial, final = 0.911589 5.72501e-06 Force max component initial, final = 0.746235 4.01944e-06 Final line search alpha, max atom move = 1 4.01944e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7 | 9.7 | 9.7 | 0.0 | 85.36 Neigh | 0.65449 | 0.65449 | 0.65449 | 0.0 | 5.76 Comm | 0.30434 | 0.30434 | 0.30434 | 0.0 | 2.68 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.7029 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 355091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355091 -485.5462 -485.5462 -229.75189 674.5517 -254.71448 -1109.0929 -485.5462 0 355100 -485.54801 -485.54801 -403.02426 -86.026522 -541.49537 -581.55088 -485.54801 0 355200 -485.54879 -485.54879 -4.5926962 2.6418542 -6.055348 -10.364595 -485.54879 0 355300 -485.5488 -485.5488 0.15708385 1.4147433 -0.80978216 -0.13370962 -485.5488 0 355400 -485.5488 -485.5488 -0.39839429 -0.46751711 -0.49461342 -0.23305233 -485.5488 0 355484 -485.5488 -485.5488 -0.027714175 0.024391028 -0.00083808853 -0.10669546 -485.5488 0 Loop time of 8.01506 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.546203674 -485.548797231 -485.548797231 Force two-norm initial, final = 1.09176 9.48531e-05 Force max component initial, final = 0.882272 8.48844e-05 Final line search alpha, max atom move = 1 8.48844e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0105 | 7.0105 | 7.0105 | 0.0 | 87.47 Neigh | 0.30486 | 0.30486 | 0.30486 | 0.0 | 3.80 Comm | 0.21611 | 0.21611 | 0.21611 | 0.0 | 2.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.01 Other | | 0.4825 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 355484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355484 -485.66744 -485.66744 -264.47873 737.85265 -295.23116 -1236.0577 -485.66744 0 355500 -485.67008 -485.67008 -76.751803 -120.65961 -4.7264374 -104.86936 -485.67008 0 355600 -485.67066 -485.67066 -6.0657007 0.454039 -10.059397 -8.591744 -485.67066 0 355700 -485.67066 -485.67066 -0.32149613 -0.3595995 -2.7381918 2.1333029 -485.67066 0 355800 -485.67066 -485.67066 0.14366183 -0.65030862 -0.23655232 1.3178464 -485.67066 0 355900 -485.67066 -485.67066 0.058052429 0.028605944 -0.00094388055 0.14649522 -485.67066 0 356000 -485.67066 -485.67066 -6.989365e-05 0.00021243195 -0.00013374825 -0.00028836465 -485.67066 0 356056 -485.67066 -485.67066 2.1048422e-05 0.00017509433 -5.6700775e-05 -5.5248291e-05 -485.67066 0 Loop time of 11.4313 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.667435416 -485.670663213 -485.670663213 Force two-norm initial, final = 1.21196 3.822e-07 Force max component initial, final = 0.983115 1.39201e-07 Final line search alpha, max atom move = 1 1.39201e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.095 | 10.095 | 10.095 | 0.0 | 88.31 Neigh | 0.35561 | 0.35561 | 0.35561 | 0.0 | 3.11 Comm | 0.36825 | 0.36825 | 0.36825 | 0.0 | 3.22 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.6109 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 356056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356056 -485.79228 -485.79228 -256.65503 792.32285 -326.75216 -1235.5358 -485.79228 0 356100 -485.79551 -485.79551 -83.673026 -91.009443 -171.5346 11.524969 -485.79551 0 356200 -485.79566 -485.79566 -6.7829934 -9.3439732 -4.3069166 -6.6980904 -485.79566 0 356300 -485.79566 -485.79566 0.82190953 0.68393706 0.2385975 1.543194 -485.79566 0 356400 -485.79566 -485.79566 0.038381231 0.1428553 0.047931442 -0.075643048 -485.79566 0 356500 -485.79566 -485.79566 -0.00058511975 -0.0034463073 0.0013900913 0.00030085674 -485.79566 0 356600 -485.79566 -485.79566 -2.9133656e-06 -1.0410051e-08 2.066967e-06 -1.0796654e-05 -485.79566 0 356700 -485.79566 -485.79566 -9.0237509e-07 -1.6140386e-06 -1.9231224e-07 -9.0077443e-07 -485.79566 0 356757 -485.79566 -485.79566 3.704113e-09 2.238419e-08 3.5190154e-08 -4.6462006e-08 -485.79566 0 Loop time of 14.0105 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.792284723 -485.795660026 -485.795660026 Force two-norm initial, final = 1.23979 5.40892e-11 Force max component initial, final = 0.982527 3.6953e-11 Final line search alpha, max atom move = 1 3.6953e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.376 | 12.376 | 12.376 | 0.0 | 88.33 Neigh | 0.65845 | 0.65845 | 0.65845 | 0.0 | 4.70 Comm | 0.27279 | 0.27279 | 0.27279 | 0.0 | 1.95 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 0.7013 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 356757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356757 -485.91043 -485.91043 -252.51743 764.69514 -343.51239 -1178.735 -485.91043 0 356800 -485.91333 -485.91333 -115.07743 -206.60867 -113.42024 -25.203375 -485.91333 0 356900 -485.91352 -485.91352 1.0746559 -1.2789599 6.414863 -1.9119355 -485.91352 0 357000 -485.91352 -485.91352 -0.80326085 0.032040994 0.15325872 -2.5950823 -485.91352 0 357100 -485.91352 -485.91352 0.043192197 0.1049068 0.03248368 -0.0078138904 -485.91352 0 357200 -485.91352 -485.91352 -0.00094885004 -0.0038095537 0.001481352 -0.00051834846 -485.91352 0 357248 -485.91352 -485.91352 -0.00034195649 -0.0004066714 -0.00033580494 -0.00028339313 -485.91352 0 Loop time of 10.1049 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 = -485.910429221 -485.913524335 -485.913524335 Force two-norm initial, final = 1.19092 5.69261e-07 Force max component initial, final = 0.937198 3.23185e-07 Final line search alpha, max atom move = 1 3.23185e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.636 | 8.636 | 8.636 | 0.0 | 85.46 Neigh | 0.61527 | 0.61527 | 0.61527 | 0.0 | 6.09 Comm | 0.2016 | 0.2016 | 0.2016 | 0.0 | 2.00 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.01 Other | | 0.6507 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 357248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357248 -486.01053 -486.01053 -201.94868 706.68008 -340.91515 -971.61098 -486.01053 0 357300 -486.01265 -486.01265 58.40345 150.53807 -10.195742 34.868025 -486.01265 0 357400 -486.01272 -486.01272 -0.29540798 0.12100319 -0.978382 -0.028845117 -486.01272 0 357500 -486.01272 -486.01272 0.17728465 -0.9138148 1.3320313 0.11363744 -486.01272 0 357600 -486.01272 -486.01272 -0.033213133 0.097950874 -0.054405547 -0.14318473 -486.01272 0 357700 -486.01272 -486.01272 0.00031956493 -0.0025343788 -0.00048525332 0.0039783269 -486.01272 0 357800 -486.01272 -486.01272 0.00047936178 0.00081128491 0.00041211472 0.0002146857 -486.01272 0 357900 -486.01272 -486.01272 -7.1460216e-08 -1.2527334e-07 6.3078489e-08 -1.5218579e-07 -486.01272 0 358000 -486.01272 -486.01272 9.9216268e-08 1.11325e-07 2.1457981e-07 -2.8256001e-08 -486.01272 0 358100 -486.01272 -486.01272 2.8092078e-08 7.4253447e-08 2.9258393e-08 -1.9235607e-08 -486.01272 0 358121 -486.01272 -486.01272 -1.7531988e-08 -1.8000851e-09 -3.7539927e-08 -1.3255952e-08 -486.01272 0 Loop time of 17.2914 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.010528397 -486.012723958 -486.012723958 Force two-norm initial, final = 1.02646 3.35601e-11 Force max component initial, final = 0.772388 2.9844e-11 Final line search alpha, max atom move = 1 2.9844e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 88.23 Neigh | 0.54159 | 0.54159 | 0.54159 | 0.0 | 3.13 Comm | 0.35211 | 0.35211 | 0.35211 | 0.0 | 2.04 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 1.14 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 358121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358121 -486.08043 -486.08043 -173.14 544.16215 -345.86314 -717.71901 -486.08043 0 358200 -486.08159 -486.08159 -3.5586101 -2.7850188 4.1702476 -12.061059 -486.08159 0 358300 -486.0816 -486.0816 -4.5114577 -2.1809906 -6.835911 -4.5174714 -486.0816 0 358400 -486.0816 -486.0816 -2.1800689 -1.6168393 -3.1655526 -1.7578148 -486.0816 0 358500 -486.0816 -486.0816 1.0712992 1.8123555 -0.027354738 1.428897 -486.0816 0 358600 -486.0816 -486.0816 0.00068520873 -0.0019922645 0.0038374255 0.00021046518 -486.0816 0 358700 -486.0816 -486.0816 -0.00012008395 -0.00032923119 0.00024537514 -0.0002763958 -486.0816 0 358800 -486.0816 -486.0816 0.00025717804 0.00044596259 0.00050559126 -0.00018001973 -486.0816 0 358900 -486.0816 -486.0816 1.1872695e-08 7.2619937e-08 -3.7344925e-08 3.4307302e-10 -486.0816 0 358926 -486.0816 -486.0816 -8.2069666e-08 -9.710277e-08 -3.3015533e-08 -1.1609069e-07 -486.0816 0 Loop time of 15.8637 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.080430428 -486.081603423 -486.081603423 Force two-norm initial, final = 0.788846 1.27039e-10 Force max component initial, final = 0.570484 9.22831e-11 Final line search alpha, max atom move = 1 9.22831e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.119 | 14.119 | 14.119 | 0.0 | 89.00 Neigh | 0.39857 | 0.39857 | 0.39857 | 0.0 | 2.51 Comm | 0.28066 | 0.28066 | 0.28066 | 0.0 | 1.77 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.01 Other | | 1.064 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 358926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358926 -486.10967 -486.10967 -70.418141 366.49457 -290.13232 -287.61668 -486.10967 0 359000 -486.10991 -486.10991 -10.555108 -25.312669 -1.4221387 -4.9305147 -486.10991 0 359100 -486.10992 -486.10992 -3.0002015 -11.040412 -0.038816699 2.0786238 -486.10992 0 359200 -486.10992 -486.10992 -0.18265752 -0.43314086 -0.3048265 0.18999479 -486.10992 0 359300 -486.10992 -486.10992 0.047498704 0.074359124 0.06703106 0.0011059287 -486.10992 0 359400 -486.10992 -486.10992 6.449433e-05 -8.7146934e-06 6.4641849e-05 0.00013755583 -486.10992 0 359500 -486.10992 -486.10992 1.0055447e-06 3.0295202e-06 -3.6016237e-07 3.4727619e-07 -486.10992 0 359600 -486.10992 -486.10992 -6.4247503e-09 -2.2537877e-08 1.0746885e-09 2.1889376e-09 -486.10992 0 359700 -486.10992 -486.10992 -3.2243484e-09 1.6630231e-08 -1.4115411e-08 -1.2187865e-08 -486.10992 0 359759 -486.10992 -486.10992 -4.5131211e-09 1.052864e-09 -1.529617e-09 -1.306261e-08 -486.10992 0 Loop time of 16.6096 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.109672235 -486.10992398 -486.10992398 Force two-norm initial, final = 0.443924 1.13599e-11 Force max component initial, final = 0.29128 1.03821e-11 Final line search alpha, max atom move = 1 1.03821e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 88.14 Neigh | 0.58009 | 0.58009 | 0.58009 | 0.0 | 3.49 Comm | 0.41856 | 0.41856 | 0.41856 | 0.0 | 2.52 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 0.01 Other | | 0.9682 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 359759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359759 -486.09165 -486.09165 37.101982 163.29374 -228.75064 176.76285 -486.09165 0 359800 -486.09176 -486.09176 -0.047636819 0.83069836 -0.2504557 -0.72315312 -486.09176 0 359900 -486.09177 -486.09177 1.8085056 2.6312743 -0.22493693 3.0191794 -486.09177 0 360000 -486.09177 -486.09177 -0.32915744 -1.0334021 -0.39934053 0.44527032 -486.09177 0 360100 -486.09177 -486.09177 -0.18477012 0.45380132 0.055924113 -1.0640358 -486.09177 0 360200 -486.09177 -486.09177 0.0089156666 0.0063920172 -0.0028589271 0.02321391 -486.09177 0 360300 -486.09177 -486.09177 -0.015990747 -0.01680245 -0.015361952 -0.015807838 -486.09177 0 360400 -486.09177 -486.09177 0.00036937228 -6.9992639e-05 0.0015037323 -0.00032562286 -486.09177 0 360500 -486.09177 -486.09177 -4.4404658e-08 -2.6437784e-06 -3.4839188e-09 2.5140483e-06 -486.09177 0 360600 -486.09177 -486.09177 -2.6297101e-08 -3.1474705e-08 -3.2956718e-08 -1.4459879e-08 -486.09177 0 360700 -486.09177 -486.09177 -4.2321799e-09 -4.1873133e-09 -4.8552822e-09 -3.6539441e-09 -486.09177 0 360717 -486.09177 -486.09177 -2.0335639e-09 -1.903243e-09 -4.9894811e-09 7.920323e-10 -486.09177 0 Loop time of 18.5584 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 = -486.091645351 -486.091770497 -486.091770497 Force two-norm initial, final = 0.270949 5.08659e-12 Force max component initial, final = 0.181797 3.96575e-12 Final line search alpha, max atom move = 1 3.96575e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.715 | 16.715 | 16.715 | 0.0 | 90.06 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.64 Comm | 0.62312 | 0.62312 | 0.62312 | 0.0 | 3.36 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.12 Other | | 1.079 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 360717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360717 -486.02562 -486.02562 155.95232 -31.919626 -158.99263 658.76921 -486.02562 0 360800 -486.02658 -486.02658 11.823833 11.21078 11.305121 12.955597 -486.02658 0 360900 -486.02659 -486.02659 2.6175778 0.32004365 2.0742326 5.4584572 -486.02659 0 361000 -486.02659 -486.02659 1.4101897 1.0588818 1.9006664 1.2710209 -486.02659 0 361100 -486.02659 -486.02659 0.016691667 0.019056482 0.016259666 0.014758852 -486.02659 0 361200 -486.02659 -486.02659 0.00058909645 0.00048164143 0.00059035742 0.0006952905 -486.02659 0 361285 -486.02659 -486.02659 -8.1268485e-08 -2.772525e-07 -6.7669748e-07 7.1014452e-07 -486.02659 0 Loop time of 11.3913 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.025618656 -486.026587755 -486.026587755 Force two-norm initial, final = 0.568791 2.70691e-09 Force max component initial, final = 0.523559 6.93327e-10 Final line search alpha, max atom move = 1 6.93327e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8552 | 9.8552 | 9.8552 | 0.0 | 86.52 Neigh | 0.55884 | 0.55884 | 0.55884 | 0.0 | 4.91 Comm | 0.20963 | 0.20963 | 0.20963 | 0.0 | 1.84 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.01 Other | | 0.7661 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 361285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361285 -485.91689 -485.91689 234.13186 -289.17703 -100.89191 1092.4645 -485.91689 0 361300 -485.919 -485.919 -9.6506211 23.636085 11.197151 -63.785099 -485.919 0 361400 -485.91947 -485.91947 -1.7548797 -0.51241805 -1.0737744 -3.6784467 -485.91947 0 361500 -485.91947 -485.91947 -0.11923631 -0.4510532 -1.1042147 1.197559 -485.91947 0 361600 -485.91947 -485.91947 -0.18917365 -0.39310208 -0.2077024 0.033283538 -485.91947 0 361631 -485.91947 -485.91947 -0.017688448 -0.042253701 0.023642454 -0.034454099 -485.91947 0 Loop time of 7.16406 on 1 procs for 346 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.916894146 -485.919474988 -485.919474988 Force two-norm initial, final = 0.94899 7.97955e-05 Force max component initial, final = 0.868318 3.35939e-05 Final line search alpha, max atom move = 1 3.35939e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0341 | 6.0341 | 6.0341 | 0.0 | 84.23 Neigh | 0.60999 | 0.60999 | 0.60999 | 0.0 | 8.51 Comm | 0.19207 | 0.19207 | 0.19207 | 0.0 | 2.68 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.017125 | 0.017125 | 0.017125 | 0.0 | 0.24 Other | | 0.3106 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 361631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361631 -485.77557 -485.77557 306.45689 -484.04325 -40.212547 1443.6265 -485.77557 0 361700 -485.77981 -485.77981 -7.7620726 -16.281401 -17.839979 10.835162 -485.77981 0 361800 -485.77991 -485.77991 -0.081459821 2.9494781 -3.7920871 0.59822953 -485.77991 0 361900 -485.77991 -485.77991 -3.8829049 -5.7788105 -3.5223796 -2.3475248 -485.77991 0 362000 -485.77991 -485.77991 -0.37394893 -0.95864264 -1.2149555 1.0517514 -485.77991 0 362100 -485.77991 -485.77991 -0.13263617 -0.28164991 -0.25176243 0.13550384 -485.77991 0 362200 -485.77991 -485.77991 -0.086456829 -0.14317274 -0.086097852 -0.030099891 -485.77991 0 362300 -485.77991 -485.77991 -0.074895934 -0.0090582999 0.048754484 -0.26438399 -485.77991 0 362400 -485.77991 -485.77991 -0.0712841 0.12358201 -0.32756881 -0.0098654983 -485.77991 0 362500 -485.77991 -485.77991 0.025275425 0.0064106059 0.035643435 0.033772235 -485.77991 0 362600 -485.77991 -485.77991 0.00018546166 0.00030750661 0.00055686266 -0.00030798428 -485.77991 0 362700 -485.77991 -485.77991 3.6417865e-06 4.6888414e-06 2.8573091e-06 3.3792091e-06 -485.77991 0 362800 -485.77991 -485.77991 3.2604631e-08 1.3828338e-07 2.4447264e-08 -6.4916747e-08 -485.77991 0 362865 -485.77991 -485.77991 4.5200748e-09 2.4101929e-09 6.3013072e-10 1.0519901e-08 -485.77991 0 Loop time of 24.4391 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.77557234 -485.77991204 -485.77991204 Force two-norm initial, final = 1.27121 1.09282e-11 Force max component initial, final = 1.1476 8.3613e-12 Final line search alpha, max atom move = 1 8.3613e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 88.27 Neigh | 0.73376 | 0.73376 | 0.73376 | 0.0 | 3.00 Comm | 0.63621 | 0.63621 | 0.63621 | 0.0 | 2.60 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0027616 | 0.0027616 | 0.0027616 | 0.0 | 0.01 Other | | 1.494 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 362865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362865 -485.61388 -485.61388 367.24979 -613.18862 14.858984 1700.079 -485.61388 0 362900 -485.61932 -485.61932 18.326118 26.127979 46.666722 -17.816347 -485.61932 0 363000 -485.61965 -485.61965 5.3838691 7.2520679 -3.8157142 12.715254 -485.61965 0 363100 -485.61965 -485.61965 3.6964623 5.4436121 4.9453061 0.70046851 -485.61965 0 363200 -485.61965 -485.61965 -0.075006899 -0.20214588 0.10187255 -0.12474736 -485.61965 0 363300 -485.61965 -485.61965 0.037226418 0.030139905 0.039494357 0.042044991 -485.61965 0 363380 -485.61965 -485.61965 0.0026506621 0.0041903006 0.00028400969 0.003477676 -485.61965 0 Loop time of 10.5198 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.613879608 -485.619651575 -485.619651575 Force two-norm initial, final = 1.50532 4.34474e-06 Force max component initial, final = 1.35171 3.33328e-06 Final line search alpha, max atom move = 1 3.33328e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7868 | 8.7868 | 8.7868 | 0.0 | 83.53 Neigh | 0.63887 | 0.63887 | 0.63887 | 0.0 | 6.07 Comm | 0.37835 | 0.37835 | 0.37835 | 0.0 | 3.60 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.01 Other | | 0.7143 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 363380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363380 -485.44421 -485.44421 373.90633 -733.82211 60.132333 1795.4088 -485.44421 0 363400 -485.44985 -485.44985 -100.25806 281.4668 -251.31389 -330.9271 -485.44985 0 363500 -485.45054 -485.45054 1.3801553 1.8946417 1.7647162 0.48110788 -485.45054 0 363600 -485.45055 -485.45055 0.035898604 1.1813959 -0.28763807 -0.78606199 -485.45055 0 363700 -485.45055 -485.45055 -0.22324392 -0.34795018 -0.12108568 -0.20069591 -485.45055 0 363800 -485.45055 -485.45055 0.019210239 -0.014396143 0.017182095 0.054844764 -485.45055 0 363900 -485.45055 -485.45055 5.3978381e-06 -3.2940447e-05 -3.9324901e-05 8.8458862e-05 -485.45055 0 364000 -485.45055 -485.45055 7.4041264e-08 2.9403057e-07 1.9319061e-07 -2.6509739e-07 -485.45055 0 364100 -485.45055 -485.45055 2.9355169e-08 9.7414652e-08 -1.1016567e-08 1.6674229e-09 -485.45055 0 364152 -485.45055 -485.45055 -8.2617109e-10 -5.2504099e-09 1.0359374e-09 1.7359592e-09 -485.45055 0 Loop time of 15.1105 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.444210579 -485.450547458 -485.450547458 Force two-norm initial, final = 1.61452 6.33864e-12 Force max component initial, final = 1.42784 4.17764e-12 Final line search alpha, max atom move = 1 4.17764e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.444 | 13.444 | 13.444 | 0.0 | 88.97 Neigh | 0.35014 | 0.35014 | 0.35014 | 0.0 | 2.32 Comm | 0.33846 | 0.33846 | 0.33846 | 0.0 | 2.24 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.15 Other | | 0.9551 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 364152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364152 -485.27717 -485.27717 356.7342 -771.07933 59.989218 1781.2927 -485.27717 0 364200 -485.28315 -485.28315 -8.78657 27.532492 1.3360386 -55.228241 -485.28315 0 364300 -485.28334 -485.28334 -0.60998498 3.2509417 -3.4907875 -1.5901092 -485.28334 0 364400 -485.28334 -485.28334 0.78604413 3.5133477 2.1622045 -3.3174198 -485.28334 0 364500 -485.28334 -485.28334 -0.21374192 0.068309201 0.1184163 -0.82795127 -485.28334 0 364600 -485.28334 -485.28334 0.013279208 0.0046180688 0.0060899876 0.029129568 -485.28334 0 364700 -485.28334 -485.28334 -0.0029825854 -0.0019886207 -0.0032042419 -0.0037548938 -485.28334 0 364800 -485.28334 -485.28334 6.4767393e-05 0.00010348733 0.00011974836 -2.8933505e-05 -485.28334 0 364900 -485.28334 -485.28334 -2.3424758e-07 -8.4863055e-07 3.9662852e-07 -2.507407e-07 -485.28334 0 364952 -485.28334 -485.28334 3.8205122e-08 3.4900792e-08 5.5393565e-08 2.432101e-08 -485.28334 0 Loop time of 15.8928 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.277171595 -485.28334363 -485.28334363 Force two-norm initial, final = 1.61451 5.67107e-11 Force max component initial, final = 1.41694 4.40693e-11 Final line search alpha, max atom move = 1 4.40693e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 88.26 Neigh | 0.49774 | 0.49774 | 0.49774 | 0.0 | 3.13 Comm | 0.46979 | 0.46979 | 0.46979 | 0.0 | 2.96 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.01 Other | | 0.8958 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 78 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 : 364952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364952 -485.12161 -485.12161 335.17109 -739.31077 70.445012 1674.379 -485.12161 0 365000 -485.12676 -485.12676 83.13435 135.3386 18.816348 95.248102 -485.12676 0 365100 -485.12695 -485.12695 4.993249 -1.0426426 12.664233 3.3581563 -485.12695 0 365200 -485.12696 -485.12696 1.1573799 6.3945056 -0.78154539 -2.1408205 -485.12696 0 365300 -485.12696 -485.12696 -0.32961788 0.29101459 -1.2960133 0.016145041 -485.12696 0 365400 -485.12696 -485.12696 0.0077686277 0.027096452 -0.021885153 0.018094584 -485.12696 0 365500 -485.12696 -485.12696 0.0026580539 -0.0042248838 0.0058955585 0.006303487 -485.12696 0 365600 -485.12696 -485.12696 0.00080845619 -0.0006101665 0.0018263947 0.0012091404 -485.12696 0 365700 -485.12696 -485.12696 -3.3547442e-07 7.0957284e-07 8.0542394e-07 -2.52142e-06 -485.12696 0 365800 -485.12696 -485.12696 5.8317464e-09 -1.7913378e-08 6.1580613e-09 2.9250555e-08 -485.12696 0 365833 -485.12696 -485.12696 -7.2375937e-09 -2.0911812e-09 -1.9344072e-08 -2.7752755e-10 -485.12696 0 Loop time of 17.3674 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 = -485.121610244 -485.126956714 -485.126956714 Force two-norm initial, final = 1.52229 1.69538e-11 Force max component initial, final = 1.33221 1.5393e-11 Final line search alpha, max atom move = 1 1.5393e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.305 | 15.305 | 15.305 | 0.0 | 88.13 Neigh | 0.51382 | 0.51382 | 0.51382 | 0.0 | 2.96 Comm | 0.48721 | 0.48721 | 0.48721 | 0.0 | 2.81 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.13 Other | | 1.038 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 365833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365833 -484.98429 -484.98429 312.92811 -661.08463 79.058238 1520.8107 -484.98429 0 365900 -484.98844 -484.98844 30.162799 -13.29925 49.740367 54.04728 -484.98844 0 366000 -484.98854 -484.98854 -4.8494338 -9.651028 3.5511256 -8.4483991 -484.98854 0 366100 -484.98854 -484.98854 -1.9159679 -0.79109725 1.2162057 -6.1730122 -484.98854 0 366200 -484.98854 -484.98854 -0.20432235 0.63788521 -0.13226022 -1.118592 -484.98854 0 366300 -484.98855 -484.98855 -0.051682189 -0.023759358 -0.12701887 -0.0042683416 -484.98855 0 366400 -484.98855 -484.98855 -0.011766341 -0.0087697661 -0.022746317 -0.0037829405 -484.98855 0 366500 -484.98855 -484.98855 -0.00020777136 -0.00028653163 -4.0450161e-05 -0.00029633229 -484.98855 0 366600 -484.98855 -484.98855 -1.328757e-07 -3.3877798e-07 2.8505287e-08 -8.8354413e-08 -484.98855 0 366700 -484.98855 -484.98855 8.4186376e-08 8.2682293e-08 7.204e-08 9.7836833e-08 -484.98855 0 366747 -484.98855 -484.98855 -1.0702197e-10 -9.6783559e-09 -6.3511452e-09 1.5708435e-08 -484.98855 0 Loop time of 18.3212 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.984287791 -484.988545172 -484.988545172 Force two-norm initial, final = 1.37762 1.75317e-11 Force max component initial, final = 1.2103 1.24997e-11 Final line search alpha, max atom move = 1 1.24997e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.667 | 15.667 | 15.667 | 0.0 | 85.51 Neigh | 0.76948 | 0.76948 | 0.76948 | 0.0 | 4.20 Comm | 0.62878 | 0.62878 | 0.62878 | 0.0 | 3.43 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.01 Other | | 1.254 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 103 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 : 366747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366747 -484.87042 -484.87042 245.07725 -569.01359 59.869632 1244.3757 -484.87042 0 366800 -484.87324 -484.87324 18.547913 1.9031101 33.511224 20.229406 -484.87324 0 366900 -484.87331 -484.87331 0.28443095 -2.7205081 2.2115537 1.3622472 -484.87331 0 367000 -484.87331 -484.87331 0.78175757 1.8520798 0.33688828 0.15630467 -484.87331 0 367100 -484.87331 -484.87331 1.3346838 1.3493807 3.0495965 -0.3949257 -484.87331 0 367200 -484.87331 -484.87331 0.01455886 0.035874779 0.017345049 -0.0095432467 -484.87331 0 367300 -484.87331 -484.87331 -6.1577402e-05 -0.00067005151 -0.00094624469 0.001431564 -484.87331 0 367400 -484.87331 -484.87331 8.5534969e-08 9.4383695e-08 8.7105072e-08 7.5116141e-08 -484.87331 0 367500 -484.87331 -484.87331 1.3464577e-08 -2.564952e-09 1.922945e-08 2.3729233e-08 -484.87331 0 367512 -484.87331 -484.87331 2.6372596e-09 3.6275089e-08 2.7870917e-09 -3.1150402e-08 -484.87331 0 Loop time of 15.1322 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.870416986 -484.873312565 -484.873312565 Force two-norm initial, final = 1.13738 3.89146e-11 Force max component initial, final = 0.990522 2.88848e-11 Final line search alpha, max atom move = 1 2.88848e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.349 | 13.349 | 13.349 | 0.0 | 88.21 Neigh | 0.50513 | 0.50513 | 0.50513 | 0.0 | 3.34 Comm | 0.44953 | 0.44953 | 0.44953 | 0.0 | 2.97 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022073 | 0.022073 | 0.022073 | 0.0 | 0.15 Other | | 0.8065 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 367512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367512 -484.7831 -484.7831 213.76116 -423.26489 60.856802 1003.6916 -484.7831 0 367600 -484.78486 -484.78486 2.971522 5.2902721 -1.5980126 5.2223064 -484.78486 0 367700 -484.78487 -484.78487 -0.081689449 -1.994564 2.5417376 -0.79224194 -484.78487 0 367800 -484.78487 -484.78487 0.16981774 0.06371151 0.22097778 0.22476393 -484.78487 0 367900 -484.78487 -484.78487 0.010246339 -0.1195705 0.11758916 0.032720363 -484.78487 0 367990 -484.78487 -484.78487 -0.00091209894 -0.00034101359 -4.5371595e-05 -0.0023499116 -484.78487 0 Loop time of 9.63946 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.783097946 -484.784873687 -484.784873687 Force two-norm initial, final = 0.904075 2.56566e-06 Force max component initial, final = 0.799079 1.87074e-06 Final line search alpha, max atom move = 1 1.87074e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3246 | 8.3246 | 8.3246 | 0.0 | 86.36 Neigh | 0.49455 | 0.49455 | 0.49455 | 0.0 | 5.13 Comm | 0.21481 | 0.21481 | 0.21481 | 0.0 | 2.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.6042 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 367990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367990 -484.72455 -484.72455 145.14647 -278.87332 37.595914 676.71681 -484.72455 0 368000 -484.72518 -484.72518 30.594691 45.984201 12.809941 32.989929 -484.72518 0 368100 -484.72536 -484.72536 -1.4680141 2.1134899 -4.7852845 -1.7322477 -484.72536 0 368200 -484.72536 -484.72536 -1.3006734 -3.2933961 0.19985474 -0.80847888 -484.72536 0 368300 -484.72536 -484.72536 0.094362425 0.39723134 0.051963332 -0.1661074 -484.72536 0 368400 -484.72536 -484.72536 0.014820207 0.014825656 0.021588528 0.0080464371 -484.72536 0 368500 -484.72536 -484.72536 6.291634e-05 0.00043177765 -6.7459554e-05 -0.00017556908 -484.72536 0 368600 -484.72536 -484.72536 -5.3511437e-07 -1.5097472e-06 -1.114809e-06 1.0192132e-06 -484.72536 0 368632 -484.72536 -484.72536 4.8240442e-08 2.7233301e-07 2.6625413e-07 -3.9386582e-07 -484.72536 0 Loop time of 12.5982 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.724550509 -484.725364946 -484.725364946 Force two-norm initial, final = 0.60748 4.63079e-10 Force max component initial, final = 0.538842 3.13607e-10 Final line search alpha, max atom move = 1 3.13607e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.344 | 11.344 | 11.344 | 0.0 | 90.04 Neigh | 0.23308 | 0.23308 | 0.23308 | 0.0 | 1.85 Comm | 0.28319 | 0.28319 | 0.28319 | 0.0 | 2.25 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.01 Other | | 0.7366 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 368632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368632 -484.6962 -484.6962 68.497367 -143.03942 10.575089 337.95643 -484.6962 0 368700 -484.6964 -484.6964 -0.75537443 2.3220036 0.77509758 -5.3632244 -484.6964 0 368800 -484.69641 -484.69641 -0.31293407 -0.15899585 -0.71074181 -0.06906456 -484.69641 0 368900 -484.69641 -484.69641 -0.29170843 0.011530899 -0.4329101 -0.45374608 -484.69641 0 369000 -484.69641 -484.69641 0.053282455 0.086160148 0.062716336 0.01097088 -484.69641 0 369100 -484.69641 -484.69641 0.0097055354 0.0089317604 0.010884731 0.0093001147 -484.69641 0 369200 -484.69641 -484.69641 1.0063268e-05 9.6970758e-05 0.00016540249 -0.00023218344 -484.69641 0 369300 -484.69641 -484.69641 1.4294857e-05 1.1574315e-05 1.9457232e-05 1.1853024e-05 -484.69641 0 369400 -484.69641 -484.69641 5.6815561e-09 1.8181335e-08 1.4603127e-08 -1.5739793e-08 -484.69641 0 369500 -484.69641 -484.69641 -4.6992804e-09 1.4140322e-08 7.8312385e-08 -1.0655055e-07 -484.69641 0 369558 -484.69641 -484.69641 2.0189959e-09 2.2851467e-10 1.916452e-09 3.9120209e-09 -484.69641 0 Loop time of 17.916 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.696202588 -484.69640798 -484.69640798 Force two-norm initial, final = 0.304273 4.89076e-12 Force max component initial, final = 0.269129 3.11523e-12 Final line search alpha, max atom move = 1 3.11523e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.344 | 16.344 | 16.344 | 0.0 | 91.22 Neigh | 0.24371 | 0.24371 | 0.24371 | 0.0 | 1.36 Comm | 0.37434 | 0.37434 | 0.37434 | 0.0 | 2.09 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.01 Other | | 0.9517 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 369558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369558 -484.69857 -484.69857 -4.7467986 12.595013 -2.567971 -24.267438 -484.69857 0 369600 -484.69858 -484.69858 -0.73764329 -0.099782632 0.89094149 -3.0040887 -484.69858 0 369700 -484.69858 -484.69858 -0.04301762 0.22121409 -0.2459076 -0.10435934 -484.69858 0 369800 -484.69858 -484.69858 -0.2171527 0.013134075 -0.34638166 -0.31821053 -484.69858 0 369900 -484.69858 -484.69858 0.010356299 -0.049347493 0.25447516 -0.17405877 -484.69858 0 370000 -484.69858 -484.69858 0.01737229 0.0027235149 0.04097234 0.0084210154 -484.69858 0 370001 -484.69858 -484.69858 -0.012381313 -0.017741207 0.0062665034 -0.025669235 -484.69858 0 Loop time of 8.49362 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.698565655 -484.698583345 -484.698583345 Force two-norm initial, final = 0.0331601 2.54545e-05 Force max component initial, final = 0.0193261 2.04425e-05 Final line search alpha, max atom move = 1 2.04425e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6001 | 7.6001 | 7.6001 | 0.0 | 89.48 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 0.34 Comm | 0.24359 | 0.24359 | 0.24359 | 0.0 | 2.87 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.25 Other | | 0.5997 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 370001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370001 -484.73156 -484.73156 -52.557195 194.1909 -14.830447 -337.03204 -484.73156 0 370100 -484.7318 -484.7318 4.0964866 5.1857438 4.0937452 3.0099708 -484.7318 0 370200 -484.7318 -484.7318 -3.4651583 -6.3806189 -1.4824282 -2.5324279 -484.7318 0 370300 -484.7318 -484.7318 -0.011935272 0.10620189 -0.43018698 0.28817928 -484.7318 0 370400 -484.7318 -484.7318 -0.06960436 -0.016913503 -0.13581404 -0.056085535 -484.7318 0 370500 -484.7318 -484.7318 -0.0001910518 5.8546722e-05 -0.00061037634 -2.1325788e-05 -484.7318 0 370553 -484.7318 -484.7318 2.3982052e-07 -1.3018222e-06 -1.048348e-06 3.0696318e-06 -484.7318 0 Loop time of 10.879 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.731556421 -484.731801612 -484.731801612 Force two-norm initial, final = 0.323624 4.26191e-09 Force max component initial, final = 0.268405 2.44466e-09 Final line search alpha, max atom move = 1 2.44466e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5894 | 9.5894 | 9.5894 | 0.0 | 88.15 Neigh | 0.4003 | 0.4003 | 0.4003 | 0.0 | 3.68 Comm | 0.30942 | 0.30942 | 0.30942 | 0.0 | 2.84 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.5785 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370553 -484.79438 -484.79438 -138.04493 308.327 -39.457923 -683.00387 -484.79438 0 370600 -484.79522 -484.79522 -13.154072 -15.31745 11.007725 -35.152492 -484.79522 0 370700 -484.79526 -484.79526 0.23560843 0.71824307 -0.26515007 0.2537323 -484.79526 0 370800 -484.79526 -484.79526 -0.23240312 -0.99104405 1.8176367 -1.523802 -484.79526 0 370900 -484.79526 -484.79526 -0.00085130462 -0.00032590539 -0.022127101 0.019899093 -484.79526 0 371000 -484.79526 -484.79526 0.002126002 0.0022860796 0.0021635558 0.0019283707 -484.79526 0 371004 -484.79526 -484.79526 0.00012501317 0.0001295974 0.00013305984 0.00011238226 -484.79526 0 Loop time of 8.93356 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.794379628 -484.795261381 -484.795261381 Force two-norm initial, final = 0.622398 1.95245e-07 Force max component initial, final = 0.543906 1.05955e-07 Final line search alpha, max atom move = 1 1.05955e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8785 | 7.8785 | 7.8785 | 0.0 | 88.19 Neigh | 0.39188 | 0.39188 | 0.39188 | 0.0 | 4.39 Comm | 0.23954 | 0.23954 | 0.23954 | 0.0 | 2.68 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.4224 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 371004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371004 -484.88561 -484.88561 -198.76551 427.21136 -42.682824 -980.82505 -484.88561 0 371100 -484.88741 -484.88741 -21.878326 -25.741211 -47.789065 7.8952984 -484.88741 0 371200 -484.88744 -484.88744 -0.65054169 -1.3197855 0.081943919 -0.71378349 -484.88744 0 371300 -484.88744 -484.88744 -1.3749816 -0.81629359 -1.3942155 -1.9144356 -484.88744 0 371400 -484.88744 -484.88744 0.1694204 0.29073767 0.19562329 0.021900233 -484.88744 0 371500 -484.88744 -484.88744 0.016369969 0.043427189 -0.01660748 0.022290197 -484.88744 0 371581 -484.88744 -484.88744 -0.0062284224 -0.0089901439 -0.012880093 0.0031849703 -484.88744 0 Loop time of 11.5386 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 = -484.88560509 -484.887435998 -484.887435998 Force two-norm initial, final = 0.888335 1.31332e-05 Force max component initial, final = 0.780995 1.0255e-05 Final line search alpha, max atom move = 1 1.0255e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 87.86 Neigh | 0.43783 | 0.43783 | 0.43783 | 0.0 | 3.79 Comm | 0.25568 | 0.25568 | 0.25568 | 0.0 | 2.22 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.7062 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 371581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371581 -485.00279 -485.00279 -252.74185 539.15846 -53.884661 -1243.4993 -485.00279 0 371600 -485.0053 -485.0053 -35.633221 -90.96608 2.3755763 -18.30916 -485.0053 0 371700 -485.00578 -485.00578 -1.9109428 2.7390466 -9.1415379 0.66966289 -485.00578 0 371800 -485.00578 -485.00578 -0.2957497 -0.22234094 0.092940947 -0.7578491 -485.00578 0 371900 -485.00578 -485.00578 0.039415237 -0.21885056 0.40962747 -0.072531198 -485.00578 0 372000 -485.00578 -485.00578 0.0001273455 3.7623669e-05 0.00017471002 0.00016970281 -485.00578 0 372043 -485.00578 -485.00578 -5.362619e-06 -1.6534321e-05 7.0388932e-07 -2.5742567e-07 -485.00578 0 Loop time of 9.36077 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.002791494 -485.005783279 -485.005783279 Force two-norm initial, final = 1.12561 6.13976e-08 Force max component initial, final = 0.990008 1.31592e-08 Final line search alpha, max atom move = 1 1.31592e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2037 | 8.2037 | 8.2037 | 0.0 | 87.64 Neigh | 0.49956 | 0.49956 | 0.49956 | 0.0 | 5.34 Comm | 0.20242 | 0.20242 | 0.20242 | 0.0 | 2.16 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.4539 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 372043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372043 -485.14221 -485.14221 -288.90738 652.84362 -67.967139 -1451.5986 -485.14221 0 372100 -485.1462 -485.1462 6.0194172 29.543482 50.77796 -62.26319 -485.1462 0 372200 -485.1464 -485.1464 -0.28645636 -0.19328209 -1.1261539 0.46006692 -485.1464 0 372300 -485.1464 -485.1464 1.5990839 1.7164155 0.85720224 2.223634 -485.1464 0 372400 -485.14641 -485.14641 0.59876199 0.89167374 -0.094682066 0.99929431 -485.14641 0 372500 -485.14641 -485.14641 0.07707079 0.032759381 0.2053374 -0.006884414 -485.14641 0 372600 -485.14641 -485.14641 -0.0081564096 -0.0094621715 -0.0030854849 -0.011921572 -485.14641 0 372700 -485.14641 -485.14641 0.0017034458 0.0024342993 4.4777248e-05 0.0026312609 -485.14641 0 372747 -485.14641 -485.14641 -8.9032203e-05 0.00051012204 -0.0016990536 0.00092183492 -485.14641 0 Loop time of 15.1738 on 1 procs for 704 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 = -485.142212288 -485.146405095 -485.146405095 Force two-norm initial, final = 1.32207 1.60167e-06 Force max component initial, final = 1.15547 1.35228e-06 Final line search alpha, max atom move = 1 1.35228e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 85.80 Neigh | 0.95861 | 0.95861 | 0.95861 | 0.0 | 6.32 Comm | 0.28126 | 0.28126 | 0.28126 | 0.0 | 1.85 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.9134 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 114 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 : 372747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372747 -485.29898 -485.29898 -346.62219 686.6116 -76.244575 -1650.2336 -485.29898 0 372800 -485.30408 -485.30408 -141.11667 -43.894758 -131.25599 -248.19928 -485.30408 0 372900 -485.30433 -485.30433 8.1923922 -0.28977521 23.362681 1.5042713 -485.30433 0 373000 -485.30433 -485.30433 -1.0852693 1.0755994 -2.919292 -1.4121152 -485.30433 0 373100 -485.30433 -485.30433 -5.782256 -2.5784287 -11.311314 -3.457025 -485.30433 0 373200 -485.30433 -485.30433 0.014586053 0.15382835 -0.36326432 0.25319413 -485.30433 0 373300 -485.30433 -485.30433 -0.040300521 -0.10375268 -0.0069214072 -0.01022748 -485.30433 0 373400 -485.30433 -485.30433 -0.0015027604 -0.0022923828 0.00092479061 -0.0031406889 -485.30433 0 373500 -485.30433 -485.30433 4.2823253e-07 4.5902575e-06 4.7376859e-06 -8.0432458e-06 -485.30433 0 373600 -485.30433 -485.30433 3.1582596e-08 5.5813824e-08 1.8490578e-08 2.0443387e-08 -485.30433 0 373658 -485.30433 -485.30433 -3.3099477e-09 1.2878676e-10 -1.0585182e-08 5.2655166e-10 -485.30433 0 Loop time of 19.6129 on 1 procs for 911 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 = -485.298975838 -485.304330061 -485.304330061 Force two-norm initial, final = 1.48369 1.05426e-11 Force max component initial, final = 1.31331 8.4228e-12 Final line search alpha, max atom move = 1 8.4228e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.446 | 17.446 | 17.446 | 0.0 | 88.95 Neigh | 0.58854 | 0.58854 | 0.58854 | 0.0 | 3.00 Comm | 0.5523 | 0.5523 | 0.5523 | 0.0 | 2.82 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.01 Other | | 1.023 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 373658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373658 -485.46637 -485.46637 -360.79974 688.85856 -58.242377 -1713.0154 -485.46637 0 373700 -485.47189 -485.47189 -21.440877 51.596899 -112.60666 -3.3128677 -485.47189 0 373800 -485.47239 -485.47239 8.2080482 21.87927 0.32223742 2.4226374 -485.47239 0 373900 -485.4724 -485.4724 -0.16535286 -1.9422958 -1.2991581 2.7453954 -485.4724 0 374000 -485.4724 -485.4724 0.57324762 -1.0975435 1.2867382 1.5305482 -485.4724 0 374100 -485.4724 -485.4724 0.10179644 0.10946552 0.41138253 -0.21545874 -485.4724 0 374200 -485.4724 -485.4724 0.0057474731 0.047564375 -0.027738847 -0.002583108 -485.4724 0 374300 -485.4724 -485.4724 0.0018715909 -0.0024252548 -0.0012730968 0.0093131244 -485.4724 0 374400 -485.4724 -485.4724 1.0045288e-07 9.3068297e-06 1.0430039e-05 -1.943551e-05 -485.4724 0 374500 -485.4724 -485.4724 -3.290532e-09 -1.9309712e-08 -9.5670554e-09 1.9005172e-08 -485.4724 0 374556 -485.4724 -485.4724 -2.5039737e-09 1.6503725e-08 -1.0154193e-08 -1.3861453e-08 -485.4724 0 Loop time of 18.9673 on 1 procs for 898 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 = -485.466368779 -485.472399387 -485.472399387 Force two-norm initial, final = 1.53448 1.97362e-11 Force max component initial, final = 1.36294 1.31242e-11 Final line search alpha, max atom move = 1 1.31242e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.323 | 16.323 | 16.323 | 0.0 | 86.06 Neigh | 0.81783 | 0.81783 | 0.81783 | 0.0 | 4.31 Comm | 0.64157 | 0.64157 | 0.64157 | 0.0 | 3.38 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 1.182 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 100 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 : 374556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374556 -485.63539 -485.63539 -352.3041 678.15408 -53.112007 -1681.9544 -485.63539 0 374600 -485.641 -485.641 91.503845 62.786426 216.12532 -4.4002116 -485.641 0 374700 -485.64139 -485.64139 3.868055 9.5792991 -3.5149899 5.5398557 -485.64139 0 374800 -485.64139 -485.64139 -2.5688798 -5.8132088 1.8950288 -3.7884594 -485.64139 0 374900 -485.64139 -485.64139 -2.007038 -1.8849045 -0.098030019 -4.0381793 -485.64139 0 375000 -485.64139 -485.64139 0.038389648 0.24057854 0.12805096 -0.25346056 -485.64139 0 375100 -485.64139 -485.64139 9.9463565e-05 7.4232958e-05 0.00013223164 9.1926094e-05 -485.64139 0 375200 -485.64139 -485.64139 1.7526192e-06 -8.7718023e-06 1.9320737e-07 1.3836453e-05 -485.64139 0 375300 -485.64139 -485.64139 5.6171697e-09 -1.2687581e-09 1.352733e-08 4.592937e-09 -485.64139 0 375400 -485.64139 -485.64139 5.5385929e-09 2.0378921e-08 -1.2581689e-08 8.8185467e-09 -485.64139 0 375468 -485.64139 -485.64139 8.1603422e-09 1.0991902e-08 1.5130745e-08 -1.6416206e-09 -485.64139 0 Loop time of 19.1244 on 1 procs for 912 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 = -485.635393426 -485.641392196 -485.641392196 Force two-norm initial, final = 1.50894 1.52063e-11 Force max component initial, final = 1.33789 1.20339e-11 Final line search alpha, max atom move = 1 1.20339e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.678 | 16.678 | 16.678 | 0.0 | 87.21 Neigh | 0.61261 | 0.61261 | 0.61261 | 0.0 | 3.20 Comm | 0.50128 | 0.50128 | 0.50128 | 0.0 | 2.62 Output | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.11 Modify | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.01 Other | | 1.309 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 375468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375468 -485.79467 -485.79467 -353.12414 538.81823 -7.7412644 -1590.4494 -485.79467 0 375500 -485.79938 -485.79938 -62.570457 -185.69438 40.24011 -42.257104 -485.79938 0 375600 -485.8 -485.8 -7.8539371 -9.2358293 -4.8898552 -9.4361269 -485.8 0 375700 -485.80004 -485.80004 2.0645852 2.9852071 2.8816994 0.32684898 -485.80004 0 375800 -485.80004 -485.80004 -0.33915936 -0.42776923 -0.15768977 -0.43201907 -485.80004 0 375900 -485.80004 -485.80004 0.023475425 0.031256246 0.026754129 0.012415901 -485.80004 0 375966 -485.80004 -485.80004 2.5817136e-05 0.00012218234 5.1034743e-05 -9.5765675e-05 -485.80004 0 Loop time of 10.8821 on 1 procs for 498 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 = -485.794666644 -485.800036255 -485.800036255 Force two-norm initial, final = 1.39823 2.85111e-07 Force max component initial, final = 1.2648 9.71195e-08 Final line search alpha, max atom move = 1 9.71195e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0645 | 9.0645 | 9.0645 | 0.0 | 83.30 Neigh | 0.81352 | 0.81352 | 0.81352 | 0.0 | 7.48 Comm | 0.30444 | 0.30444 | 0.30444 | 0.0 | 2.80 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.6983 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 375966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375966 -485.93258 -485.93258 -270.98449 465.56912 47.421644 -1325.9442 -485.93258 0 376000 -485.93602 -485.93602 -4.6769256 136.64435 -95.890304 -54.784826 -485.93602 0 376100 -485.93648 -485.93648 5.4226685 5.8534017 -10.861319 21.275923 -485.93648 0 376200 -485.93649 -485.93649 1.3211329 0.11862003 6.030643 -2.1858644 -485.93649 0 376300 -485.93649 -485.93649 -0.89383284 -1.3873712 1.0016098 -2.2957371 -485.93649 0 376400 -485.93649 -485.93649 -0.067472941 -0.36987474 0.057618487 0.10983743 -485.93649 0 376500 -485.93649 -485.93649 -0.064242944 -0.032672121 -0.063336832 -0.096719879 -485.93649 0 376600 -485.93649 -485.93649 0.020049627 -0.0040481539 0.0080299275 0.056167108 -485.93649 0 376700 -485.93649 -485.93649 0.0037191098 0.0016463612 0.00073530598 0.0087756621 -485.93649 0 376800 -485.93649 -485.93649 3.6039503e-07 6.1272311e-06 1.2176097e-05 -1.7222143e-05 -485.93649 0 376900 -485.93649 -485.93649 -1.5539624e-08 -1.7496556e-07 -1.5078953e-07 2.7913623e-07 -485.93649 0 376990 -485.93649 -485.93649 1.3852511e-09 -5.4722704e-09 6.3762217e-09 3.251802e-09 -485.93649 0 Loop time of 21.4572 on 1 procs for 1024 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 = -485.93257653 -485.936494095 -485.936494095 Force two-norm initial, final = 1.17299 1.03292e-11 Force max component initial, final = 1.05422 5.06887e-12 Final line search alpha, max atom move = 1 5.06887e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.832 | 18.832 | 18.832 | 0.0 | 87.77 Neigh | 0.70458 | 0.70458 | 0.70458 | 0.0 | 3.28 Comm | 0.52497 | 0.52497 | 0.52497 | 0.0 | 2.45 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.022701 | 0.022701 | 0.022701 | 0.0 | 0.11 Other | | 1.372 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 83 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 : 376990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376990 -486.03706 -486.03706 -227.7002 246.45463 91.089618 -1020.6449 -486.03706 0 377000 -486.03875 -486.03875 10.978075 282.46476 -218.85877 -30.671764 -486.03875 0 377100 -486.03932 -486.03932 -1.2098944 -3.3312466 0.62671774 -0.92515447 -486.03932 0 377200 -486.03934 -486.03934 -3.5462428 -0.071418919 -10.042369 -0.52494036 -486.03934 0 377300 -486.03934 -486.03934 1.0406183 1.549842 0.71238927 0.85962359 -486.03934 0 377400 -486.03934 -486.03934 9.4642321e-05 0.0079532947 0.0013901402 -0.009059508 -486.03934 0 377500 -486.03934 -486.03934 -0.0017439364 -0.0036917587 -0.0024266367 0.0008865863 -486.03934 0 377600 -486.03934 -486.03934 -0.00098806872 -0.00048956986 -0.0016832156 -0.00079142067 -486.03934 0 377700 -486.03934 -486.03934 -1.0459505e-06 -7.0081217e-05 7.0826273e-05 -3.8829078e-06 -486.03934 0 377703 -486.03934 -486.03934 -2.7824824e-06 6.7569071e-07 1.1135693e-06 -1.0136707e-05 -486.03934 0 Loop time of 15.1076 on 1 procs for 713 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 = -486.037062037 -486.039340884 -486.039340884 Force two-norm initial, final = 0.88015 1.65321e-08 Force max component initial, final = 0.81134 8.059e-09 Final line search alpha, max atom move = 1 8.059e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.463 | 13.463 | 13.463 | 0.0 | 89.11 Neigh | 0.50144 | 0.50144 | 0.50144 | 0.0 | 3.32 Comm | 0.26289 | 0.26289 | 0.26289 | 0.0 | 1.74 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.01 Other | | 0.8779 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 377703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377703 -486.09852 -486.09852 -141.20208 13.011036 151.48076 -588.09803 -486.09852 0 377800 -486.09931 -486.09931 -30.327347 -30.181875 -35.266254 -25.533913 -486.09931 0 377900 -486.09932 -486.09932 0.84075008 1.2452615 1.2486694 0.028319303 -486.09932 0 378000 -486.09932 -486.09932 0.10453696 0.096713374 0.075045992 0.14185151 -486.09932 0 378100 -486.09932 -486.09932 -0.0019737271 -0.0022637017 -0.0020108441 -0.0016466356 -486.09932 0 378200 -486.09932 -486.09932 -1.6831138e-05 -1.8166868e-05 -1.9211359e-05 -1.3115188e-05 -486.09932 0 378300 -486.09932 -486.09932 -1.2375312e-07 -1.3226757e-07 -1.0630269e-07 -1.326891e-07 -486.09932 0 378400 -486.09932 -486.09932 -4.9791772e-09 -2.4065692e-09 -1.0544532e-08 -1.9864299e-09 -486.09932 0 378468 -486.09932 -486.09932 -1.055539e-08 -5.4368291e-09 -1.4880732e-08 -1.1348609e-08 -486.09932 0 Loop time of 15.8163 on 1 procs for 765 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 = -486.098519531 -486.099316567 -486.099316567 Force two-norm initial, final = 0.508811 1.6595e-11 Force max component initial, final = 0.467432 1.1826e-11 Final line search alpha, max atom move = 1 1.1826e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 85.85 Neigh | 0.44739 | 0.44739 | 0.44739 | 0.0 | 2.83 Comm | 0.45551 | 0.45551 | 0.45551 | 0.0 | 2.88 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.01 Other | | 1.332 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 378468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378468 -486.11171 -486.11171 -19.634357 -179.32025 230.91938 -110.5022 -486.11171 0 378500 -486.11179 -486.11179 -3.49142 -3.7047325 -3.3839225 -3.3856048 -486.11179 0 378600 -486.11179 -486.11179 -0.38755593 -1.3325603 -0.67956578 0.84945827 -486.11179 0 378700 -486.11179 -486.11179 0.45250724 0.10161013 0.65760058 0.59831102 -486.11179 0 378800 -486.11179 -486.11179 -0.002169281 -0.0046832928 -0.011805962 0.0099814116 -486.11179 0 378900 -486.11179 -486.11179 3.8172647e-07 1.6964538e-05 -1.1992772e-06 -1.4620082e-05 -486.11179 0 379000 -486.11179 -486.11179 1.8106847e-07 -2.1960591e-08 1.9994012e-07 3.6522588e-07 -486.11179 0 379031 -486.11179 -486.11179 5.4424558e-08 6.5602529e-08 3.3267287e-08 6.4403858e-08 -486.11179 0 Loop time of 11.4816 on 1 procs for 563 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 = -486.111710328 -486.11179312 -486.11179312 Force two-norm initial, final = 0.252994 8.63938e-11 Force max component initial, final = 0.183524 5.2141e-11 Final line search alpha, max atom move = 1 5.2141e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 88.89 Neigh | 0.19037 | 0.19037 | 0.19037 | 0.0 | 1.66 Comm | 0.31751 | 0.31751 | 0.31751 | 0.0 | 2.77 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.18 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.01 Other | | 0.7458 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 379031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379031 -486.07775 -486.07775 84.599953 -395.15572 301.18 347.77558 -486.07775 0 379100 -486.07808 -486.07808 3.2488733 2.1435299 2.8481436 4.7549465 -486.07808 0 379200 -486.07808 -486.07808 -0.9505759 0.02238638 0.10461265 -2.9787267 -486.07808 0 379300 -486.07808 -486.07808 -0.090495051 -1.3058641 1.8081713 -0.77379233 -486.07808 0 379400 -486.07808 -486.07808 -0.033786938 -0.076637124 -0.029138495 0.0044148038 -486.07808 0 379500 -486.07808 -486.07808 -0.00083872731 -0.026310089 0.016575367 0.0072185397 -486.07808 0 379600 -486.07808 -486.07808 -0.000239292 0.0010090014 -0.00061150933 -0.0011153681 -486.07808 0 379700 -486.07808 -486.07808 0.00070683708 0.0012470514 4.4797298e-05 0.00082866256 -486.07808 0 379709 -486.07808 -486.07808 9.1915984e-05 -0.00052126246 0.00087350017 -7.6489758e-05 -486.07808 0 Loop time of 13.8378 on 1 procs for 678 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 = -486.077746208 -486.078082881 -486.078082881 Force two-norm initial, final = 0.492003 8.32111e-07 Force max component initial, final = 0.314048 6.94152e-07 Final line search alpha, max atom move = 1 6.94152e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 90.80 Neigh | 0.29014 | 0.29014 | 0.29014 | 0.0 | 2.10 Comm | 0.27449 | 0.27449 | 0.27449 | 0.0 | 1.98 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.7072 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 379709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379709 -486.00373 -486.00373 147.65517 -612.21733 336.29383 718.88902 -486.00373 0 379800 -486.00497 -486.00497 -0.44888316 2.1830241 0.76004845 -4.289722 -486.00497 0 379900 -486.00499 -486.00499 -0.30281764 -0.36914654 0.75771968 -1.297026 -486.00499 0 380000 -486.00499 -486.00499 0.86449684 0.95795696 1.436641 0.19889259 -486.00499 0 380100 -486.00499 -486.00499 -0.22357536 -0.61083076 0.41959434 -0.47948966 -486.00499 0 380150 -486.00499 -486.00499 -0.027198467 -0.038255427 -0.023570772 -0.019769204 -486.00499 0 Loop time of 9.40574 on 1 procs for 441 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 = -486.0037284 -486.004985946 -486.004985946 Force two-norm initial, final = 0.821709 6.00532e-05 Force max component initial, final = 0.571361 3.04153e-05 Final line search alpha, max atom move = 1 3.04153e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1208 | 8.1208 | 8.1208 | 0.0 | 86.34 Neigh | 0.50064 | 0.50064 | 0.50064 | 0.0 | 5.32 Comm | 0.25213 | 0.25213 | 0.25213 | 0.0 | 2.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.01 Other | | 0.531 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 380150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380150 -485.90039 -485.90039 215.26265 -762.25395 359.75286 1048.289 -485.90039 0 380200 -485.90275 -485.90275 21.97833 -32.682636 48.685987 49.931639 -485.90275 0 380300 -485.90283 -485.90283 1.0096103 1.399431 -2.8383307 4.4677308 -485.90283 0 380400 -485.90283 -485.90283 -0.2247296 1.5923292 -0.7084341 -1.558084 -485.90283 0 380500 -485.90283 -485.90283 -0.096322806 -0.49432982 -0.19253045 0.39789184 -485.90283 0 380573 -485.90283 -485.90283 0.014003999 0.046718539 0.014329012 -0.019035556 -485.90283 0 Loop time of 9.06622 on 1 procs for 423 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 = -485.900386083 -485.902829947 -485.902829947 Force two-norm initial, final = 1.10559 4.32403e-05 Force max component initial, final = 0.833235 3.71507e-05 Final line search alpha, max atom move = 1 3.71507e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6985 | 7.6985 | 7.6985 | 0.0 | 84.91 Neigh | 0.46108 | 0.46108 | 0.46108 | 0.0 | 5.09 Comm | 0.19983 | 0.19983 | 0.19983 | 0.0 | 2.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.7057 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 61 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 : 380573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380573 -485.81585 -485.81585 183.99212 -9.8928177 -300.09246 861.96163 -485.81585 0 380600 -485.81726 -485.81726 -12.770247 -10.635326 -0.73592364 -26.93949 -485.81726 0 380700 -485.8174 -485.8174 -7.6837354 -9.2220777 -10.299336 -3.5297926 -485.8174 0 380800 -485.8174 -485.8174 -1.1989342 1.2213714 -0.27560038 -4.5425735 -485.8174 0 380900 -485.8174 -485.8174 0.0081208533 -0.41606102 -0.19680341 0.63722699 -485.8174 0 381000 -485.8174 -485.8174 -0.030144816 -0.074126861 -0.037480075 0.021172487 -485.8174 0 381100 -485.8174 -485.8174 -7.4803562e-05 0.00029248266 -0.00019983662 -0.00031705672 -485.8174 0 381200 -485.8174 -485.8174 -5.3930293e-06 -4.3727295e-06 -2.1947775e-05 1.0141417e-05 -485.8174 0 381300 -485.8174 -485.8174 -2.0798486e-07 2.1909034e-07 -4.9164416e-07 -3.5140075e-07 -485.8174 0 381400 -485.8174 -485.8174 -3.6667177e-09 -4.4571981e-09 1.0183649e-08 -1.6726604e-08 -485.8174 0 381405 -485.8174 -485.8174 3.7153703e-08 4.3132052e-08 3.0628215e-08 3.7700843e-08 -485.8174 0 Loop time of 17.1593 on 1 procs for 832 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 = -485.815849347 -485.817403136 -485.817403136 Force two-norm initial, final = 0.761476 5.39398e-11 Force max component initial, final = 0.685222 3.42919e-11 Final line search alpha, max atom move = 1 3.42919e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 88.90 Neigh | 0.40081 | 0.40081 | 0.40081 | 0.0 | 2.34 Comm | 0.43279 | 0.43279 | 0.43279 | 0.0 | 2.52 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.042854 | 0.042854 | 0.042854 | 0.0 | 0.25 Other | | 1.028 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 381405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381405 -485.68148 -485.68148 283.66851 -807.01379 288.19118 1369.8282 -485.68148 0 381500 -485.68537 -485.68537 45.619815 56.112676 44.155691 36.591078 -485.68537 0 381600 -485.68539 -485.68539 1.154019 1.8162164 1.9956986 -0.3498579 -485.68539 0 381700 -485.68539 -485.68539 -0.52417646 -0.039398439 -0.89123486 -0.64189609 -485.68539 0 381800 -485.68539 -485.68539 0.06796529 0.13532985 -0.024253946 0.092819972 -485.68539 0 381900 -485.68539 -485.68539 0.00026886373 -0.00022486181 0.0011220527 -9.059968e-05 -485.68539 0 382000 -485.68539 -485.68539 -9.3416916e-07 3.1937682e-05 -1.6541434e-05 -1.8198755e-05 -485.68539 0 382100 -485.68539 -485.68539 -7.9842288e-08 -7.2286199e-08 -5.8272227e-08 -1.0896844e-07 -485.68539 0 382132 -485.68539 -485.68539 -1.9145025e-07 2.4747954e-07 -4.0563404e-07 -4.1619626e-07 -485.68539 0 Loop time of 15.2499 on 1 procs for 727 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 = -485.681476815 -485.685386783 -485.685386783 Force two-norm initial, final = 1.33567 5.03508e-10 Force max component initial, final = 1.08908 3.30843e-10 Final line search alpha, max atom move = 1 3.30843e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.317 | 13.317 | 13.317 | 0.0 | 87.33 Neigh | 0.57664 | 0.57664 | 0.57664 | 0.0 | 3.78 Comm | 0.4637 | 0.4637 | 0.4637 | 0.0 | 3.04 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.01 Other | | 0.8905 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 382132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382132 -485.54651 -485.54651 288.41374 -815.04325 276.09175 1404.1927 -485.54651 0 382200 -485.55046 -485.55046 -10.32731 -24.594543 -46.221451 39.834064 -485.55046 0 382300 -485.55053 -485.55053 3.617511 0.97957747 4.6848796 5.1880759 -485.55053 0 382400 -485.55053 -485.55053 0.035294482 0.068806504 0.00054516262 0.03653178 -485.55053 0 382500 -485.55053 -485.55053 -0.0045990878 -0.046726069 -0.02189061 0.054819416 -485.55053 0 382518 -485.55053 -485.55053 3.4639422e-05 0.0042194092 -0.0061030742 0.0019875833 -485.55053 0 Loop time of 8.46025 on 1 procs for 386 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 = -485.546506413 -485.550532406 -485.550532406 Force two-norm initial, final = 1.36202 1.07562e-05 Force max component initial, final = 1.11659 4.85326e-06 Final line search alpha, max atom move = 1 4.85326e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9159 | 6.9159 | 6.9159 | 0.0 | 81.75 Neigh | 0.6634 | 0.6634 | 0.6634 | 0.0 | 7.84 Comm | 0.16072 | 0.16072 | 0.16072 | 0.0 | 1.90 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Other | | 0.7191 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 382518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382518 -485.41874 -485.41874 280.43948 -762.929 253.69747 1350.55 -485.41874 0 382600 -485.42233 -485.42233 -24.277375 -63.631029 -50.613502 41.412405 -485.42233 0 382700 -485.42236 -485.42236 -1.1425944 -1.4942296 -0.11484294 -1.8187107 -485.42236 0 382800 -485.42236 -485.42236 -0.059820116 0.17840199 0.21001699 -0.56787932 -485.42236 0 382900 -485.42236 -485.42236 -0.020352452 -0.024669295 -0.01327717 -0.023110891 -485.42236 0 383000 -485.42236 -485.42236 -0.00013311471 -0.00022387597 -0.00016209822 -1.3369921e-05 -485.42236 0 383100 -485.42236 -485.42236 4.7515267e-08 4.5777389e-08 8.351541e-08 1.3253002e-08 -485.42236 0 383200 -485.42236 -485.42236 1.1766667e-08 1.6395747e-08 9.2287311e-09 9.6755234e-09 -485.42236 0 383229 -485.42236 -485.42236 4.4445866e-09 4.6968436e-09 -8.7985e-10 9.5167661e-09 -485.42236 0 Loop time of 15.0245 on 1 procs for 711 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 = -485.418741396 -485.42236151 -485.42236151 Force two-norm initial, final = 1.29963 9.39585e-12 Force max component initial, final = 1.07413 7.56797e-12 Final line search alpha, max atom move = 1 7.56797e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.091 | 13.091 | 13.091 | 0.0 | 87.13 Neigh | 0.60253 | 0.60253 | 0.60253 | 0.0 | 4.01 Comm | 0.30797 | 0.30797 | 0.30797 | 0.0 | 2.05 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.01 Other | | 1.021 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 383229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383229 -485.3059 -485.3059 250.0991 -676.17887 227.66686 1198.8093 -485.3059 0 383300 -485.30867 -485.30867 -47.868129 -9.053673 -86.393384 -48.157331 -485.30867 0 383400 -485.30872 -485.30872 -0.0040662663 -0.011625374 3.6584287 -3.6590021 -485.30872 0 383500 -485.30872 -485.30872 0.37689696 -0.38197894 2.8097829 -1.2971131 -485.30872 0 383600 -485.30872 -485.30872 -0.046021343 0.014127602 -0.16637753 0.014185895 -485.30872 0 383700 -485.30872 -485.30872 -0.032534934 -0.010021742 -0.021853266 -0.065729792 -485.30872 0 383800 -485.30872 -485.30872 -0.00045096692 -0.0033300498 0.0026109081 -0.00063375901 -485.30872 0 383807 -485.30872 -485.30872 0.00032612119 0.00033012153 0.0011712616 -0.0005230196 -485.30872 0 Loop time of 12.3547 on 1 procs for 578 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 = -485.305895565 -485.308718117 -485.308718117 Force two-norm initial, final = 1.15352 1.66891e-06 Force max component initial, final = 0.953619 9.31755e-07 Final line search alpha, max atom move = 1 9.31755e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.813 | 10.813 | 10.813 | 0.0 | 87.52 Neigh | 0.62054 | 0.62054 | 0.62054 | 0.0 | 5.02 Comm | 0.2511 | 0.2511 | 0.2511 | 0.0 | 2.03 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.01 Other | | 0.668 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 383807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383807 -485.21374 -485.21374 217.46465 -534.35518 175.43364 1011.3155 -485.21374 0 383900 -485.21566 -485.21566 -5.8367492 -4.0597059 0.44848569 -13.899027 -485.21566 0 384000 -485.21567 -485.21567 1.4452605 1.2087336 1.375177 1.7518709 -485.21567 0 384100 -485.21567 -485.21567 0.11154184 -0.3776253 1.0508712 -0.33862043 -485.21567 0 384200 -485.21567 -485.21567 0.057790393 0.25771372 0.067546641 -0.15188918 -485.21567 0 384300 -485.21567 -485.21567 0.0063892633 0.0063077379 0.0027345365 0.010125516 -485.21567 0 384400 -485.21567 -485.21567 2.6441322e-05 -0.00011665575 -0.00014258014 0.00033855986 -485.21567 0 384500 -485.21567 -485.21567 5.0839038e-07 4.7123414e-08 5.30587e-07 9.4746074e-07 -485.21567 0 384600 -485.21567 -485.21567 -4.6476482e-08 -4.7505203e-08 -7.0549576e-08 -2.1374667e-08 -485.21567 0 384667 -485.21567 -485.21567 -1.7563419e-09 -5.1371294e-09 -8.1420388e-09 8.0101425e-09 -485.21567 0 Loop time of 17.9415 on 1 procs for 860 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 = -485.213744126 -485.215666359 -485.215666359 Force two-norm initial, final = 0.956203 1.52612e-11 Force max component initial, final = 0.804605 6.47822e-12 Final line search alpha, max atom move = 1 6.47822e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 88.50 Neigh | 0.41935 | 0.41935 | 0.41935 | 0.0 | 2.34 Comm | 0.47163 | 0.47163 | 0.47163 | 0.0 | 2.63 Output | 0.016683 | 0.016683 | 0.016683 | 0.0 | 0.09 Modify | 0.022394 | 0.022394 | 0.022394 | 0.0 | 0.12 Other | | 1.133 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 384667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384667 -485.14623 -485.14623 159.06986 -389.69485 132.1066 734.79784 -485.14623 0 384700 -485.1472 -485.1472 -6.3432439 1.9312501 -14.502422 -6.4585596 -485.1472 0 384800 -485.14726 -485.14726 -10.876153 -6.715996 -24.128987 -1.7834775 -485.14726 0 384900 -485.14726 -485.14726 0.3941827 0.60707942 0.28751603 0.28795265 -485.14726 0 385000 -485.14726 -485.14726 -0.20518295 -0.06532247 -0.28860366 -0.26162272 -485.14726 0 385100 -485.14726 -485.14726 -0.033304803 -0.078321598 -0.07476093 0.053168119 -485.14726 0 385198 -485.14726 -485.14726 -0.00067928184 -6.9883719e-05 -0.0010387003 -0.00092926157 -485.14726 0 Loop time of 11.222 on 1 procs for 531 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 = -485.146226146 -485.147263749 -485.147263749 Force two-norm initial, final = 0.696542 1.79045e-06 Force max component initial, final = 0.584691 8.26549e-07 Final line search alpha, max atom move = 1 8.26549e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5352 | 9.5352 | 9.5352 | 0.0 | 84.97 Neigh | 0.43189 | 0.43189 | 0.43189 | 0.0 | 3.85 Comm | 0.35392 | 0.35392 | 0.35392 | 0.0 | 3.15 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.19 Other | | 0.8792 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 385198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385198 -485.10564 -485.10564 107.53273 -224.21629 80.350542 466.46393 -485.10564 0 385200 -485.10569 -485.10569 72.198288 138.55863 82.673602 -4.6373632 -485.10569 0 385300 -485.10604 -485.10604 -7.6084114 -13.315995 -2.1444818 -7.3647576 -485.10604 0 385400 -485.10604 -485.10604 0.0064448211 -1.5655519 0.25110449 1.3337818 -485.10604 0 385500 -485.10604 -485.10604 -0.73147113 -0.90782435 -0.77383929 -0.51274975 -485.10604 0 385600 -485.10604 -485.10604 -0.035344085 0.083343904 0.40163075 -0.59100691 -485.10604 0 385700 -485.10604 -485.10604 0.0073354848 0.0071756374 0.017754151 -0.0029233341 -485.10604 0 385800 -485.10604 -485.10604 -0.0015911291 -0.0093145231 0.015421142 -0.010880006 -485.10604 0 385900 -485.10604 -485.10604 -0.00027851092 -6.1958528e-05 -0.00047984339 -0.00029373085 -485.10604 0 385981 -485.10604 -485.10604 1.7552098e-06 1.5299932e-06 1.4913874e-06 2.2442488e-06 -485.10604 0 Loop time of 16.2669 on 1 procs for 783 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 = -485.105641854 -485.106041378 -485.106041378 Force two-norm initial, final = 0.432563 2.47107e-09 Force max component initial, final = 0.371213 1.78592e-09 Final line search alpha, max atom move = 1 1.78592e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.486 | 14.486 | 14.486 | 0.0 | 89.05 Neigh | 0.38775 | 0.38775 | 0.38775 | 0.0 | 2.38 Comm | 0.40474 | 0.40474 | 0.40474 | 0.0 | 2.49 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.01 Other | | 0.9867 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 385981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385981 -485.09342 -485.09342 44.70845 -65.031691 46.323934 152.83311 -485.09342 0 386000 -485.09346 -485.09346 5.3623597 23.694794 -3.4401005 -4.1676143 -485.09346 0 386100 -485.09347 -485.09347 -2.2319338 -4.4722283 -0.29300385 -1.9305693 -485.09347 0 386200 -485.09347 -485.09347 -0.2645152 -0.13875181 -0.50343551 -0.15135826 -485.09347 0 386300 -485.09347 -485.09347 -0.046519205 -0.0099635503 -0.015740776 -0.11385329 -485.09347 0 386371 -485.09347 -485.09347 -0.049052922 -0.051405392 -0.059185995 -0.036567379 -485.09347 0 Loop time of 8.23842 on 1 procs for 390 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 = -485.093420657 -485.093470299 -485.093470299 Force two-norm initial, final = 0.143207 6.92256e-05 Force max component initial, final = 0.121633 4.71042e-05 Final line search alpha, max atom move = 1 4.71042e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3639 | 7.3639 | 7.3639 | 0.0 | 89.38 Neigh | 0.14398 | 0.14398 | 0.14398 | 0.0 | 1.75 Comm | 0.20969 | 0.20969 | 0.20969 | 0.0 | 2.55 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.01 Other | | 0.5198 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386371 -485.11014 -485.11014 -3.3488147 119.33019 -2.9571053 -126.41953 -485.11014 0 386400 -485.1102 -485.1102 9.6140322 8.4132966 1.1085239 19.320276 -485.1102 0 386500 -485.1102 -485.1102 0.23871337 1.4546647 1.5916656 -2.3301903 -485.1102 0 386600 -485.1102 -485.1102 0.61623372 0.51206001 1.0614787 0.27516241 -485.1102 0 386700 -485.1102 -485.1102 -0.1183773 -0.17492524 -0.38229244 0.20208578 -485.1102 0 386800 -485.1102 -485.1102 0.069562551 0.13566571 0.046621003 0.026400936 -485.1102 0 386900 -485.1102 -485.1102 -0.00011656511 -7.8916812e-05 0.0029930995 -0.003263878 -485.1102 0 387000 -485.1102 -485.1102 -0.0025705683 -0.0038214595 -0.0011669398 -0.0027233055 -485.1102 0 387100 -485.1102 -485.1102 8.4505868e-06 -1.7448474e-05 3.463177e-05 8.1684644e-06 -485.1102 0 387135 -485.1102 -485.1102 -2.8229692e-06 2.8614091e-06 -8.7558483e-06 -2.5744683e-06 -485.1102 0 Loop time of 15.6071 on 1 procs for 764 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 = -485.110137735 -485.110201258 -485.110201258 Force two-norm initial, final = 0.146861 2.63811e-08 Force max component initial, final = 0.100615 6.96863e-09 Final line search alpha, max atom move = 1 6.96863e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.304 | 14.304 | 14.304 | 0.0 | 91.65 Neigh | 0.19329 | 0.19329 | 0.19329 | 0.0 | 1.24 Comm | 0.27541 | 0.27541 | 0.27541 | 0.0 | 1.76 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.8323 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387135 -485.15488 -485.15488 -92.54773 278.61767 -98.237452 -458.02341 -485.15488 0 387200 -485.15531 -485.15531 1.4598545 -8.4772948 7.871485 4.9853733 -485.15531 0 387300 -485.15533 -485.15533 -0.29097066 -0.86419038 0.63522516 -0.64394675 -485.15533 0 387400 -485.15533 -485.15533 -0.0014210025 0.16619971 -0.066804072 -0.10365864 -485.15533 0 387500 -485.15533 -485.15533 0.03180734 -0.057619954 0.1298687 0.023173269 -485.15533 0 387600 -485.15533 -485.15533 0.0034057219 -0.0015392111 0.013384374 -0.0016279971 -485.15533 0 387700 -485.15533 -485.15533 0.001199137 0.00042117885 0.0011314913 0.0020447409 -485.15533 0 387800 -485.15533 -485.15533 2.9760102e-05 4.6116014e-05 -1.2589942e-05 5.5754234e-05 -485.15533 0 387900 -485.15533 -485.15533 1.801382e-07 4.5937819e-06 -1.9253493e-07 -3.8608324e-06 -485.15533 0 388000 -485.15533 -485.15533 -8.0393425e-09 -7.1514751e-09 1.8336426e-10 -1.7149917e-08 -485.15533 0 388019 -485.15533 -485.15533 -4.5040384e-08 -4.8434985e-08 -2.2633415e-08 -6.4052753e-08 -485.15533 0 Loop time of 18.4618 on 1 procs for 884 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 = -485.154880633 -485.15533234 -485.15533234 Force two-norm initial, final = 0.451063 6.84892e-11 Force max component initial, final = 0.36453 5.09799e-11 Final line search alpha, max atom move = 1 5.09799e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.494 | 16.494 | 16.494 | 0.0 | 89.34 Neigh | 0.55516 | 0.55516 | 0.55516 | 0.0 | 3.01 Comm | 0.43289 | 0.43289 | 0.43289 | 0.0 | 2.34 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0020938 | 0.0020938 | 0.0020938 | 0.0 | 0.01 Other | | 0.9775 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 388019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388019 -485.22619 -485.22619 -161.40743 408.39771 -145.92039 -746.69961 -485.22619 0 388100 -485.2273 -485.2273 -24.463474 -13.229221 -28.055936 -32.105266 -485.2273 0 388200 -485.22731 -485.22731 -2.3993726 -4.0921818 -4.3096615 1.2037256 -485.22731 0 388300 -485.22731 -485.22731 -0.72014926 -0.84268056 -0.65805431 -0.6597129 -485.22731 0 388400 -485.22731 -485.22731 -0.31375155 -0.6421442 0.44286574 -0.74197618 -485.22731 0 388500 -485.22731 -485.22731 -0.015573251 -0.01532158 -0.085803333 0.054405159 -485.22731 0 388600 -485.22731 -485.22731 -0.0078016367 -0.0092077913 0.0096183276 -0.023815446 -485.22731 0 388621 -485.22731 -485.22731 0.0090932982 0.071331537 -0.012660921 -0.031390722 -485.22731 0 Loop time of 12.678 on 1 procs for 602 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 = -485.226187314 -485.227313625 -485.227313625 Force two-norm initial, final = 0.71411 6.60455e-05 Force max component initial, final = 0.594238 5.67536e-05 Final line search alpha, max atom move = 1 5.67536e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 88.03 Neigh | 0.40484 | 0.40484 | 0.40484 | 0.0 | 3.19 Comm | 0.2077 | 0.2077 | 0.2077 | 0.0 | 1.64 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.9029 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 388621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388621 -485.32117 -485.32117 -210.33035 533.15242 -171.7956 -992.34787 -485.32117 0 388700 -485.32308 -485.32308 -9.6651826 21.175912 -7.4100425 -42.761418 -485.32308 0 388800 -485.32314 -485.32314 -11.512597 -4.4060345 -15.502215 -14.629543 -485.32314 0 388900 -485.32315 -485.32315 1.4068704 -2.5468656 1.902404 4.8650727 -485.32315 0 389000 -485.32315 -485.32315 0.25606112 0.090334676 0.40589189 0.2719568 -485.32315 0 389100 -485.32315 -485.32315 0.027435952 -0.030352357 0.22380352 -0.1111433 -485.32315 0 389200 -485.32315 -485.32315 0.002708877 0.004230705 -0.014752524 0.01864845 -485.32315 0 389233 -485.32315 -485.32315 -0.024518826 0.10860492 -0.06463093 -0.11753047 -485.32315 0 Loop time of 14.1902 on 1 procs for 612 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 = -485.321166907 -485.323147969 -485.323147969 Force two-norm initial, final = 0.94231 0.000139913 Force max component initial, final = 0.789643 9.35308e-05 Final line search alpha, max atom move = 1 9.35308e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.521 | 11.521 | 11.521 | 0.0 | 81.19 Neigh | 1.5666 | 1.5666 | 1.5666 | 0.0 | 11.04 Comm | 0.28071 | 0.28071 | 0.28071 | 0.0 | 1.98 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.15 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.15 Other | | 0.7792 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389233 -485.4358 -485.4358 -249.89418 651.29457 -224.91754 -1176.0596 -485.4358 0 389300 -485.43864 -485.43864 30.843647 19.53853 36.462941 36.529472 -485.43864 0 389400 -485.43866 -485.43866 1.0025485 -0.016015765 2.1294164 0.89424494 -485.43866 0 389500 -485.43866 -485.43866 0.083723323 -0.029293024 0.18619929 0.094263704 -485.43866 0 389600 -485.43866 -485.43866 -0.0023341376 -0.001180885 -0.00077946087 -0.0050420669 -485.43866 0 389700 -485.43866 -485.43866 -8.2194675e-07 -2.1296772e-06 3.6979025e-07 -7.0595329e-07 -485.43866 0 389800 -485.43866 -485.43866 3.4279021e-09 1.3309336e-11 1.1249146e-08 -9.7874954e-10 -485.43866 0 389825 -485.43866 -485.43866 -8.3952152e-08 -2.7912445e-08 -1.3383046e-07 -9.0113551e-08 -485.43866 0 Loop time of 12.5728 on 1 procs for 592 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 = -485.435802932 -485.438659407 -485.438659407 Force two-norm initial, final = 1.12697 1.31548e-10 Force max component initial, final = 0.935693 1.06472e-10 Final line search alpha, max atom move = 1 1.06472e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 87.30 Neigh | 0.51274 | 0.51274 | 0.51274 | 0.0 | 4.08 Comm | 0.33517 | 0.33517 | 0.33517 | 0.0 | 2.67 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.17 Other | | 0.7272 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 389825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389825 -485.5643 -485.5643 -280.46473 717.6323 -239.31925 -1319.7073 -485.5643 0 389900 -485.56785 -485.56785 -88.267371 -47.363492 -169.35196 -48.086661 -485.56785 0 390000 -485.5679 -485.5679 3.2765755 0.025568501 3.8586013 5.9455565 -485.5679 0 390100 -485.5679 -485.5679 -0.29883591 -0.46999012 0.18004844 -0.60656605 -485.5679 0 390200 -485.5679 -485.5679 0.35402328 -0.8643023 1.3520245 0.57434765 -485.5679 0 390300 -485.5679 -485.5679 0.012081441 0.014967376 0.01220799 0.0090689568 -485.5679 0 390400 -485.5679 -485.5679 -0.0003609966 -2.2351047e-05 -0.00088532525 -0.00017531349 -485.5679 0 390412 -485.5679 -485.5679 0.00042476661 -8.5221184e-05 -0.0011698991 0.0025294201 -485.5679 0 Loop time of 12.559 on 1 procs for 587 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 = -485.564298249 -485.567898476 -485.567898476 Force two-norm initial, final = 1.25713 2.22546e-06 Force max component initial, final = 1.0498 2.01238e-06 Final line search alpha, max atom move = 1 2.01238e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 87.35 Neigh | 0.55832 | 0.55832 | 0.55832 | 0.0 | 4.45 Comm | 0.37159 | 0.37159 | 0.37159 | 0.0 | 2.96 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.18 Other | | 0.6363 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 390412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390412 -485.69891 -485.69891 -269.80333 776.73637 -251.11206 -1335.0343 -485.69891 0 390500 -485.70273 -485.70273 -38.156012 22.939231 -80.235685 -57.171583 -485.70273 0 390600 -485.70278 -485.70278 0.83926799 1.0787393 0.61397841 0.82508626 -485.70278 0 390700 -485.70278 -485.70278 0.069770202 0.018206385 0.090446174 0.10065805 -485.70278 0 390800 -485.70278 -485.70278 0.024046282 0.069670917 0.019218966 -0.016751036 -485.70278 0 390853 -485.70278 -485.70278 0.0023934151 0.0050343918 0.0056291603 -0.0034833068 -485.70278 0 Loop time of 9.78027 on 1 procs for 441 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 = -485.698907215 -485.702775307 -485.702775307 Force two-norm initial, final = 1.2937 8.2425e-06 Force max component initial, final = 1.0618 4.4769e-06 Final line search alpha, max atom move = 1 4.4769e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3475 | 8.3475 | 8.3475 | 0.0 | 85.35 Neigh | 0.62508 | 0.62508 | 0.62508 | 0.0 | 6.39 Comm | 0.23432 | 0.23432 | 0.23432 | 0.0 | 2.40 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.22 Other | | 0.5518 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 390853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390853 -485.82961 -485.82961 -283.34702 744.39315 -270.36831 -1324.0659 -485.82961 0 390900 -485.83316 -485.83316 146.90743 134.17611 182.97131 123.57487 -485.83316 0 391000 -485.83335 -485.83335 -1.333613 1.8269835 -1.3702903 -4.4575321 -485.83335 0 391100 -485.83335 -485.83335 -1.0831195 -0.93462269 -1.8877134 -0.42702255 -485.83335 0 391200 -485.83335 -485.83335 -0.64546929 0.39351414 -1.3468041 -0.98311788 -485.83335 0 391300 -485.83335 -485.83335 -0.00096181008 0.0471149 0.026526341 -0.076526671 -485.83335 0 391400 -485.83335 -485.83335 0.0032290709 0.0022821552 0.0043019218 0.0031031358 -485.83335 0 391500 -485.83335 -485.83335 -1.7477859e-06 -1.582061e-05 -1.1021201e-05 2.1598454e-05 -485.83335 0 391600 -485.83335 -485.83335 1.2286159e-08 2.8186981e-06 -2.3053747e-06 -4.7646493e-07 -485.83335 0 391624 -485.83335 -485.83335 1.5388574e-06 9.4668371e-07 4.390057e-07 3.2308828e-06 -485.83335 0 Loop time of 16.3131 on 1 procs for 771 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 = -485.829609806 -485.833347767 -485.833347767 Force two-norm initial, final = 1.27377 2.70723e-09 Force max component initial, final = 1.05289 2.56957e-09 Final line search alpha, max atom move = 1 2.56957e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.595 | 14.595 | 14.595 | 0.0 | 89.47 Neigh | 0.48381 | 0.48381 | 0.48381 | 0.0 | 2.97 Comm | 0.40159 | 0.40159 | 0.40159 | 0.0 | 2.46 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 0.8308 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 391624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391624 -485.94538 -485.94538 -250.8178 676.11171 -274.53219 -1154.0329 -485.94538 0 391700 -485.94827 -485.94827 1.2491895 13.380591 -13.893535 4.2605126 -485.94827 0 391800 -485.94833 -485.94833 1.9138838 -0.80429172 5.5070992 1.0388439 -485.94833 0 391900 -485.94834 -485.94834 0.92614765 1.7223301 -0.094812762 1.1509256 -485.94834 0 392000 -485.94834 -485.94834 -0.19249744 -0.24120253 -0.16634673 -0.16994304 -485.94834 0 392100 -485.94834 -485.94834 0.0016515522 -0.0042501144 0.0062342978 0.0029704732 -485.94834 0 392200 -485.94834 -485.94834 2.6319913e-05 -9.3475957e-06 6.1160802e-05 2.7146534e-05 -485.94834 0 392268 -485.94834 -485.94834 -3.2387909e-07 -1.0460655e-06 1.2938143e-07 -5.4953223e-08 -485.94834 0 Loop time of 13.9042 on 1 procs for 644 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 = -485.945377261 -485.948335823 -485.948335823 Force two-norm initial, final = 1.12674 1.27431e-09 Force max component initial, final = 0.917513 8.31296e-10 Final line search alpha, max atom move = 1 8.31296e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.142 | 12.142 | 12.142 | 0.0 | 87.32 Neigh | 0.74848 | 0.74848 | 0.74848 | 0.0 | 5.38 Comm | 0.17939 | 0.17939 | 0.17939 | 0.0 | 1.29 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.8328 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 392268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392268 -486.03398 -486.03398 -206.99533 523.4967 -260.33388 -884.1488 -486.03398 0 392300 -486.03556 -486.03556 -122.16427 94.715986 -206.87294 -254.33585 -486.03556 0 392400 -486.03573 -486.03573 -5.2726344 -4.6369148 -7.555834 -3.6251544 -486.03573 0 392500 -486.03574 -486.03574 2.7591115 4.0167718 2.4628491 1.7977137 -486.03574 0 392600 -486.03574 -486.03574 0.45703558 0.16938399 0.5681541 0.63356865 -486.03574 0 392700 -486.03574 -486.03574 -0.013100621 -0.0090273476 -0.014278714 -0.015995802 -486.03574 0 392800 -486.03574 -486.03574 -8.5650704e-05 -4.1122303e-05 -0.00013262984 -8.3199971e-05 -486.03574 0 392900 -486.03574 -486.03574 -1.9077672e-05 -2.2255915e-05 -1.4982488e-05 -1.9994614e-05 -486.03574 0 392961 -486.03574 -486.03574 -1.6803555e-08 -1.6369446e-08 -1.2915113e-08 -2.1126105e-08 -486.03574 0 Loop time of 14.698 on 1 procs for 693 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 = -486.033984049 -486.0357362 -486.0357362 Force two-norm initial, final = 0.873968 3.93839e-11 Force max component initial, final = 0.702828 1.67954e-11 Final line search alpha, max atom move = 1 1.67954e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 87.30 Neigh | 0.60789 | 0.60789 | 0.60789 | 0.0 | 4.14 Comm | 0.37616 | 0.37616 | 0.37616 | 0.0 | 2.56 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.01 Other | | 0.8806 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 392961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392961 -486.08422 -486.08422 -109.08378 366.14986 -209.7924 -483.60879 -486.08422 0 393000 -486.08476 -486.08476 -18.801861 -13.987511 -36.500282 -5.9177909 -486.08476 0 393100 -486.0848 -486.0848 -2.7614052 -3.6345138 -4.0313245 -0.61837718 -486.0848 0 393200 -486.0848 -486.0848 0.1696694 0.24836377 0.29341421 -0.032769783 -486.0848 0 393300 -486.0848 -486.0848 0.0085946654 0.020041409 -0.00057088329 0.0063134705 -486.0848 0 393400 -486.0848 -486.0848 -2.2074316e-07 -2.3360183e-07 -1.481841e-07 -2.8044356e-07 -486.0848 0 393485 -486.0848 -486.0848 2.318756e-08 4.0623806e-08 -2.6498221e-09 3.1588694e-08 -486.0848 0 Loop time of 11.23 on 1 procs for 524 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 = -486.084216412 -486.084798153 -486.084798153 Force two-norm initial, final = 0.527348 4.10534e-11 Force max component initial, final = 0.384383 3.22812e-11 Final line search alpha, max atom move = 1 3.22812e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9132 | 9.9132 | 9.9132 | 0.0 | 88.27 Neigh | 0.39361 | 0.39361 | 0.39361 | 0.0 | 3.50 Comm | 0.26525 | 0.26525 | 0.26525 | 0.0 | 2.36 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.6565 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 393485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393485 -486.08831 -486.08831 -20.356655 148.36836 -166.2961 -43.142222 -486.08831 0 393500 -486.08835 -486.08835 5.8319828 -8.1154733 13.776693 11.834729 -486.08835 0 393600 -486.08836 -486.08836 1.5307151 -2.8956488 2.2476179 5.2401761 -486.08836 0 393700 -486.08836 -486.08836 -0.91344346 -0.60944169 -2.3413049 0.21041622 -486.08836 0 393800 -486.08836 -486.08836 -0.27870842 -0.085982501 -0.46602658 -0.28411618 -486.08836 0 393900 -486.08836 -486.08836 0.026936492 0.055837133 0.087271803 -0.062299461 -486.08836 0 394000 -486.08836 -486.08836 -0.011594616 -0.0073195266 -0.014701772 -0.012762549 -486.08836 0 394100 -486.08836 -486.08836 -0.0011804768 -0.0017755865 -0.00071996339 -0.0010458806 -486.08836 0 394200 -486.08836 -486.08836 2.3317981e-08 -1.1812677e-05 -1.3436536e-05 2.5319167e-05 -486.08836 0 394300 -486.08836 -486.08836 4.5944358e-08 1.1523465e-07 3.1345463e-08 -8.7470396e-09 -486.08836 0 394395 -486.08836 -486.08836 1.6493265e-09 -3.7138216e-09 3.0566434e-09 5.6051575e-09 -486.08836 0 Loop time of 18.7296 on 1 procs for 910 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 = -486.088309541 -486.088358348 -486.088358348 Force two-norm initial, final = 0.184149 8.46258e-12 Force max component initial, final = 0.132167 4.45481e-12 Final line search alpha, max atom move = 1 4.45481e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 89.34 Neigh | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.87 Comm | 0.46255 | 0.46255 | 0.46255 | 0.0 | 2.47 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.10 Other | | 1.353 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 394395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394395 -486.04395 -486.04395 102.76456 -60.111778 -71.065433 439.47089 -486.04395 0 394400 -486.04425 -486.04425 -34.961195 -32.03486 -41.938385 -30.910339 -486.04425 0 394500 -486.04441 -486.04441 0.77061859 12.753081 -7.6256522 -2.8155729 -486.04441 0 394600 -486.04442 -486.04442 0.76595005 0.32661483 1.1197023 0.85153298 -486.04442 0 394700 -486.04442 -486.04442 -0.14736072 0.3708408 -0.42617248 -0.38675049 -486.04442 0 394800 -486.04442 -486.04442 0.027023864 0.08935724 -0.014542476 0.006256828 -486.04442 0 394876 -486.04442 -486.04442 0.020430211 -0.014356202 0.040952936 0.034693898 -486.04442 0 Loop time of 10.189 on 1 procs for 481 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 = -486.043953934 -486.04441537 -486.04441537 Force two-norm initial, final = 0.37824 4.4395e-05 Force max component initial, final = 0.349275 3.25502e-05 Final line search alpha, max atom move = 1 3.25502e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9254 | 8.9254 | 8.9254 | 0.0 | 87.60 Neigh | 0.39754 | 0.39754 | 0.39754 | 0.0 | 3.90 Comm | 0.2985 | 0.2985 | 0.2985 | 0.0 | 2.93 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.21 Other | | 0.5459 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 394876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394876 -485.95512 -485.95512 187.36145 -286.27837 -36.962387 885.32512 -485.95512 0 394900 -485.95667 -485.95667 15.954935 20.571738 11.40491 15.888158 -485.95667 0 395000 -485.95684 -485.95684 0.54478111 -2.7737058 0.54031291 3.8677362 -485.95684 0 395100 -485.95684 -485.95684 0.29679178 0.015338554 0.82744157 0.0475952 -485.95684 0 395200 -485.95684 -485.95684 0.061168051 -0.034500205 0.15257651 0.065427851 -485.95684 0 395300 -485.95684 -485.95684 -0.0025961256 -0.063566823 0.060491117 -0.0047126709 -485.95684 0 395400 -485.95684 -485.95684 -0.00014244457 -0.00025759979 -4.7091784e-05 -0.00012264215 -485.95684 0 395500 -485.95684 -485.95684 -1.1044999e-05 1.0751348e-05 -5.5910422e-06 -3.8295302e-05 -485.95684 0 395600 -485.95684 -485.95684 -4.9822254e-08 9.5683224e-09 -8.92852e-08 -6.9749883e-08 -485.95684 0 395700 -485.95684 -485.95684 -1.9949896e-09 1.3384094e-08 4.3053736e-09 -2.3674436e-08 -485.95684 0 395766 -485.95684 -485.95684 2.2661021e-09 1.0690745e-09 8.01909e-10 4.9273228e-09 -485.95684 0 Loop time of 18.6727 on 1 procs for 890 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 = -485.955121794 -485.956842551 -485.956842551 Force two-norm initial, final = 0.778577 5.65415e-12 Force max component initial, final = 0.703665 3.91583e-12 Final line search alpha, max atom move = 1 3.91583e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.396 | 16.396 | 16.396 | 0.0 | 87.81 Neigh | 0.47061 | 0.47061 | 0.47061 | 0.0 | 2.52 Comm | 0.55538 | 0.55538 | 0.55538 | 0.0 | 2.97 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.12 Other | | 1.228 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 395766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395766 -485.83072 -485.83072 285.11782 -471.74964 41.634544 1285.4686 -485.83072 0 395800 -485.83394 -485.83394 9.3093788 4.0486026 74.430962 -50.551428 -485.83394 0 395900 -485.83413 -485.83413 8.8378622 10.738891 12.164721 3.6099753 -485.83413 0 396000 -485.83413 -485.83413 -0.48634869 -2.3960055 0.028642103 0.90831736 -485.83413 0 396100 -485.83413 -485.83413 -1.7683155 -2.631642 -1.3178258 -1.3554787 -485.83413 0 396200 -485.83414 -485.83414 0.050806936 -0.11875831 0.39817408 -0.12699497 -485.83414 0 396300 -485.83414 -485.83414 -0.015672996 -0.026436783 -0.0027797209 -0.017802486 -485.83414 0 396400 -485.83414 -485.83414 -0.00021968439 -0.0010363102 0.00015439686 0.00022286014 -485.83414 0 396500 -485.83414 -485.83414 1.7932736e-07 8.860091e-06 -2.1645114e-05 1.3323005e-05 -485.83414 0 396552 -485.83414 -485.83414 -4.4953884e-10 5.1974677e-09 -6.2712156e-09 -2.7486859e-10 -485.83414 0 Loop time of 16.83 on 1 procs for 786 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 = -485.83072244 -485.834135131 -485.834135131 Force two-norm initial, final = 1.14096 1.31245e-11 Force max component initial, final = 1.02181 4.98548e-12 Final line search alpha, max atom move = 1 4.98548e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.393 | 14.393 | 14.393 | 0.0 | 85.52 Neigh | 0.86686 | 0.86686 | 0.86686 | 0.0 | 5.15 Comm | 0.44621 | 0.44621 | 0.44621 | 0.0 | 2.65 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.13 Other | | 1.101 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 396552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396552 -485.68282 -485.68282 331.53894 -636.14309 85.887659 1544.8723 -485.68282 0 396600 -485.68749 -485.68749 50.144481 -117.09155 139.08368 128.44131 -485.68749 0 396700 -485.68764 -485.68764 -0.74272699 0.38689928 -1.7990263 -0.8160539 -485.68764 0 396800 -485.68764 -485.68764 -0.81514958 -0.83957609 -2.1378035 0.53193081 -485.68764 0 396900 -485.68764 -485.68764 -0.31268919 -0.61871425 -0.30087846 -0.018474862 -485.68764 0 397000 -485.68764 -485.68764 -0.4725573 -0.27130408 -0.5467879 -0.59957994 -485.68764 0 397100 -485.68764 -485.68764 -0.00018710721 -0.00056534218 0.0005231409 -0.00051912035 -485.68764 0 397119 -485.68764 -485.68764 0.00076422046 0.0029670433 -0.00035952627 -0.00031485568 -485.68764 0 Loop time of 12.1151 on 1 procs for 567 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 = -485.682821038 -485.687638171 -485.687638171 Force two-norm initial, final = 1.39121 2.46637e-06 Force max component initial, final = 1.22822 2.35999e-06 Final line search alpha, max atom move = 1 2.35999e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 87.78 Neigh | 0.55504 | 0.55504 | 0.55504 | 0.0 | 4.58 Comm | 0.36365 | 0.36365 | 0.36365 | 0.0 | 3.00 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.5604 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 397119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397119 -485.52387 -485.52387 327.75426 -769.59325 102.00495 1650.8511 -485.52387 0 397200 -485.52936 -485.52936 9.8017759 14.711427 15.247558 -0.55365759 -485.52936 0 397300 -485.52941 -485.52941 -3.9380765 -9.7432155 2.9864687 -5.0574828 -485.52941 0 397400 -485.52941 -485.52941 0.53003819 1.6707287 -0.19236321 0.1117491 -485.52941 0 397500 -485.52941 -485.52941 -0.0089716005 -0.0020961108 -0.01205355 -0.01276514 -485.52941 0 397600 -485.52941 -485.52941 1.1055603e-05 5.4069737e-06 1.500307e-05 1.2756767e-05 -485.52941 0 397700 -485.52941 -485.52941 -7.0045799e-09 -2.4935981e-08 2.4975917e-08 -2.1053676e-08 -485.52941 0 397800 -485.52941 -485.52941 -2.253122e-08 -3.8936445e-08 -6.0824277e-09 -2.2574788e-08 -485.52941 0 397812 -485.52941 -485.52941 -1.6863147e-08 -1.900641e-08 -7.5826834e-09 -2.4000349e-08 -485.52941 0 Loop time of 14.766 on 1 procs for 693 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 = -485.523865275 -485.52940822 -485.52940822 Force two-norm initial, final = 1.51616 2.6853e-11 Force max component initial, final = 1.31274 1.90814e-11 Final line search alpha, max atom move = 1 1.90814e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.994 | 12.994 | 12.994 | 0.0 | 88.00 Neigh | 0.71216 | 0.71216 | 0.71216 | 0.0 | 4.82 Comm | 0.29632 | 0.29632 | 0.29632 | 0.0 | 2.01 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.15 Other | | 0.7408 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 397812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397812 -485.36499 -485.36499 352.495 -775.62742 153.20379 1679.9086 -485.36499 0 397900 -485.37052 -485.37052 -16.499861 -0.80811684 -5.1938114 -43.497656 -485.37052 0 398000 -485.37056 -485.37056 0.27647238 1.2746794 1.9224285 -2.3676908 -485.37056 0 398100 -485.37056 -485.37056 0.017079735 0.2400357 -0.24693888 0.058142382 -485.37056 0 398200 -485.37056 -485.37056 -0.45544307 -0.4902536 -0.23105404 -0.64502157 -485.37056 0 398300 -485.37056 -485.37056 -0.0010137625 0.037863197 -0.05571081 0.014806325 -485.37056 0 398400 -485.37056 -485.37056 -7.1643897e-05 -0.0019197382 0.012970856 -0.01126605 -485.37056 0 398500 -485.37056 -485.37056 0.00014702735 -0.00057110178 -0.00053347712 0.0015456609 -485.37056 0 398600 -485.37056 -485.37056 1.3295207e-07 -6.5480316e-07 -1.0445588e-07 1.1581152e-06 -485.37056 0 398700 -485.37056 -485.37056 -2.0263718e-08 -3.6454496e-08 -6.5220232e-09 -1.7814634e-08 -485.37056 0 398800 -485.37056 -485.37056 1.059843e-08 5.7597671e-09 2.8553781e-09 2.3180144e-08 -485.37056 0 398900 -485.37056 -485.37056 -2.9841273e-09 -1.1288207e-08 7.0205315e-09 -4.6847062e-09 -485.37056 0 398931 -485.37056 -485.37056 7.6068243e-09 1.9806751e-08 2.6061926e-09 4.0752934e-10 -485.37056 0 Loop time of 23.4444 on 1 procs for 1119 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 = -485.364993671 -485.370562299 -485.370562299 Force two-norm initial, final = 1.54243 1.60718e-11 Force max component initial, final = 1.33613 1.57615e-11 Final line search alpha, max atom move = 1 1.57615e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.69 | 20.69 | 20.69 | 0.0 | 88.25 Neigh | 0.71748 | 0.71748 | 0.71748 | 0.0 | 3.06 Comm | 0.50987 | 0.50987 | 0.50987 | 0.0 | 2.17 Output | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.00 Modify | 0.0033941 | 0.0033941 | 0.0033941 | 0.0 | 0.01 Other | | 1.522 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 398931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398931 -485.21547 -485.21547 323.63301 -755.89265 118.01077 1608.7809 -485.21547 0 399000 -485.22039 -485.22039 -16.116105 -36.306959 -19.229228 7.1878724 -485.22039 0 399100 -485.22044 -485.22044 -1.0868105 -4.2863106 -4.0933553 5.1192344 -485.22044 0 399200 -485.22044 -485.22044 0.052171001 -0.053502465 0.067661246 0.14235422 -485.22044 0 399300 -485.22044 -485.22044 0.0073349263 -0.0032639756 0.0021833709 0.023085384 -485.22044 0 399400 -485.22044 -485.22044 8.7306779e-07 -1.0378552e-06 2.3645846e-06 1.2924739e-06 -485.22044 0 399500 -485.22044 -485.22044 -1.5828298e-08 -3.9725815e-08 -1.2896662e-08 5.1375837e-09 -485.22044 0 399514 -485.22044 -485.22044 -6.7555044e-08 1.9138117e-08 -1.2080205e-07 -1.010012e-07 -485.22044 0 Loop time of 12.3516 on 1 procs for 583 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 = -485.215474433 -485.220436334 -485.220436334 Force two-norm initial, final = 1.47837 1.28533e-10 Force max component initial, final = 1.27985 9.61139e-11 Final line search alpha, max atom move = 1 9.61139e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 88.40 Neigh | 0.44667 | 0.44667 | 0.44667 | 0.0 | 3.62 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 1.35 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.01 Other | | 0.8177 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 399514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399514 -485.08265 -485.08265 284.89137 -685.0137 110.54586 1429.142 -485.08265 0 399600 -485.08652 -485.08652 -3.3063947 2.1853869 -8.8435286 -3.2610423 -485.08652 0 399700 -485.08656 -485.08656 0.18729151 0.11497141 0.23571601 0.2111871 -485.08656 0 399800 -485.08656 -485.08656 -0.49788974 -1.2953994 -0.74640997 0.54814017 -485.08656 0 399900 -485.08656 -485.08656 -0.016308652 0.2530292 -0.20748959 -0.094465571 -485.08656 0 400000 -485.08656 -485.08656 -1.2127053e-05 -0.00011182681 -9.0071761e-05 0.00016551741 -485.08656 0 400087 -485.08656 -485.08656 1.9383087e-07 2.2936428e-06 -1.5642285e-06 -1.4792166e-07 -485.08656 0 Loop time of 12.1489 on 1 procs for 573 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 = -485.082652679 -485.086556308 -485.086556308 Force two-norm initial, final = 1.31863 2.57159e-09 Force max component initial, final = 1.13719 1.82583e-09 Final line search alpha, max atom move = 1 1.82583e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 86.55 Neigh | 0.51924 | 0.51924 | 0.51924 | 0.0 | 4.27 Comm | 0.26443 | 0.26443 | 0.26443 | 0.0 | 2.18 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.18 Other | | 0.828 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 400087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400087 -484.97178 -484.97178 253.18581 -570.97458 102.75778 1227.7742 -484.97178 0 400100 -484.97409 -484.97409 -21.064442 -96.026473 -131.32608 164.15923 -484.97409 0 400200 -484.97457 -484.97457 -2.5336112 3.8181751 -5.4444692 -5.9745393 -484.97457 0 400300 -484.97458 -484.97458 0.14433056 0.42444059 -0.15623461 0.16478568 -484.97458 0 400400 -484.97458 -484.97458 -0.038192656 0.00086135403 -0.072859369 -0.042579952 -484.97458 0 400469 -484.97458 -484.97458 -0.01105261 0.050183355 -0.010630979 -0.072710205 -484.97458 0 Loop time of 8.34772 on 1 procs for 382 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 = -484.971781834 -484.974579202 -484.974579202 Force two-norm initial, final = 1.12557 7.15622e-05 Force max component initial, final = 0.977147 5.78626e-05 Final line search alpha, max atom move = 1 5.78626e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9995 | 6.9995 | 6.9995 | 0.0 | 83.85 Neigh | 0.6983 | 0.6983 | 0.6983 | 0.0 | 8.37 Comm | 0.3078 | 0.3078 | 0.3078 | 0.0 | 3.69 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.01 Other | | 0.3409 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 400469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400469 -484.8868 -484.8868 199.61096 -434.1057 77.759695 955.17889 -484.8868 0 400500 -484.88835 -484.88835 24.937418 -1.2653118 44.481452 31.596113 -484.88835 0 400600 -484.88846 -484.88846 -2.2368754 1.8245127 -0.8412261 -7.6939127 -484.88846 0 400700 -484.88846 -484.88846 2.5648543 4.7794527 0.96794449 1.9471657 -484.88846 0 400800 -484.88846 -484.88846 0.25898443 -1.4112828 1.0607147 1.1275214 -484.88846 0 400900 -484.88846 -484.88846 0.13364113 0.04036402 0.31105666 0.049502708 -484.88846 0 401000 -484.88846 -484.88846 0.026164579 0.0072033998 0.036056777 0.035233561 -484.88846 0 401100 -484.88846 -484.88846 -0.011702075 -0.010707952 -0.015501659 -0.0088966128 -484.88846 0 401200 -484.88846 -484.88846 -0.0019229919 -0.0022789203 -0.0022202511 -0.0012698043 -484.88846 0 401300 -484.88846 -484.88846 4.378498e-08 4.617555e-09 -3.1708135e-09 1.299082e-07 -484.88846 0 401400 -484.88846 -484.88846 6.422939e-09 -1.5771129e-08 3.1139859e-08 3.9000864e-09 -484.88846 0 401500 -484.88846 -484.88846 -3.6981256e-09 -8.0893106e-09 -7.932869e-09 4.927803e-09 -484.88846 0 401549 -484.88846 -484.88846 3.9208862e-09 2.7691133e-09 2.4457185e-09 6.5478268e-09 -484.88846 0 Loop time of 22.2885 on 1 procs for 1080 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 = -484.88679985 -484.888458205 -484.888458205 Force two-norm initial, final = 0.871882 7.59548e-12 Force max component initial, final = 0.760334 5.21181e-12 Final line search alpha, max atom move = 1 5.21181e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.164 | 20.164 | 20.164 | 0.0 | 90.47 Neigh | 0.40017 | 0.40017 | 0.40017 | 0.0 | 1.80 Comm | 0.53131 | 0.53131 | 0.53131 | 0.0 | 2.38 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.0025167 | 0.0025167 | 0.0025167 | 0.0 | 0.01 Other | | 1.19 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 401549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401549 -484.82984 -484.82984 153.05919 -279.89105 64.076304 674.99231 -484.82984 0 401600 -484.8306 -484.8306 4.6539757 4.8268781 6.1029246 3.0321244 -484.8306 0 401700 -484.83063 -484.83063 2.111709 -0.94023563 5.5894437 1.6859189 -484.83063 0 401800 -484.83064 -484.83064 0.534044 0.90452751 0.26149186 0.43611263 -484.83064 0 401900 -484.83064 -484.83064 0.26267348 0.44392978 0.011984538 0.3321061 -484.83064 0 402000 -484.83064 -484.83064 0.30009711 0.65269697 0.29031186 -0.042717495 -484.83064 0 402100 -484.83064 -484.83064 -0.0033708268 0.0068505996 -0.0058156751 -0.011147405 -484.83064 0 402200 -484.83064 -484.83064 -2.3933829e-05 -2.0284159e-05 -2.2228915e-05 -2.9288412e-05 -484.83064 0 402300 -484.83064 -484.83064 4.5860257e-08 -2.3205417e-06 -2.0593785e-06 4.517501e-06 -484.83064 0 402348 -484.83064 -484.83064 1.3233237e-07 1.5744693e-07 6.357218e-08 1.7597801e-07 -484.83064 0 Loop time of 16.6032 on 1 procs for 799 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 = -484.829842703 -484.830635442 -484.830635442 Force two-norm initial, final = 0.606646 1.95537e-10 Force max component initial, final = 0.537377 1.40095e-10 Final line search alpha, max atom move = 1 1.40095e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.706 | 14.706 | 14.706 | 0.0 | 88.57 Neigh | 0.44588 | 0.44588 | 0.44588 | 0.0 | 2.69 Comm | 0.42966 | 0.42966 | 0.42966 | 0.0 | 2.59 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.038538 | 0.038538 | 0.038538 | 0.0 | 0.23 Other | | 0.9826 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 402348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402348 -484.80252 -484.80252 58.008381 -152.35388 17.546857 308.83216 -484.80252 0 402400 -484.80269 -484.80269 -1.0253353 3.492294 -9.293475 2.725175 -484.80269 0 402500 -484.8027 -484.8027 0.17727334 0.98773626 -0.43019876 -0.02571748 -484.8027 0 402600 -484.8027 -484.8027 -0.0075550937 0.080072625 -0.29495223 0.19221433 -484.8027 0 402700 -484.8027 -484.8027 0.0026429628 0.0041662092 -0.00057110753 0.0043337868 -484.8027 0 402745 -484.8027 -484.8027 -1.4527633e-05 -0.00067613594 0.00062925953 3.2935177e-06 -484.8027 0 Loop time of 8.26149 on 1 procs for 397 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 = -484.80251504 -484.802701093 -484.802701093 Force two-norm initial, final = 0.286114 8.93455e-07 Force max component initial, final = 0.245894 5.38389e-07 Final line search alpha, max atom move = 1 5.38389e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3919 | 7.3919 | 7.3919 | 0.0 | 89.47 Neigh | 0.12841 | 0.12841 | 0.12841 | 0.0 | 1.55 Comm | 0.21376 | 0.21376 | 0.21376 | 0.0 | 2.59 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.01 Other | | 0.5263 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 402745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402745 -484.80545 -484.80545 6.2006975 33.448674 -0.088061552 -14.75852 -484.80545 0 402800 -484.80546 -484.80546 1.2683819 1.4867731 1.3179816 1.000391 -484.80546 0 402900 -484.80547 -484.80547 0.24794058 -0.076796215 0.20844804 0.61216991 -484.80547 0 403000 -484.80547 -484.80547 0.21058875 0.72470774 0.15281471 -0.24575621 -484.80547 0 403100 -484.80547 -484.80547 0.020052974 0.020147018 0.029962249 0.010049655 -484.80547 0 403200 -484.80547 -484.80547 -0.00016626398 8.0086445e-05 5.5636103e-05 -0.0006345145 -484.80547 0 403300 -484.80547 -484.80547 8.7399058e-08 -1.4353345e-07 2.4667589e-07 1.5905474e-07 -484.80547 0 403400 -484.80547 -484.80547 -4.2944541e-08 8.5569729e-08 -3.0746321e-07 9.3059861e-08 -484.80547 0 403468 -484.80547 -484.80547 3.5021788e-08 3.1856607e-08 2.2999217e-08 5.020954e-08 -484.80547 0 Loop time of 14.6447 on 1 procs for 723 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 = -484.805450251 -484.805465331 -484.805465331 Force two-norm initial, final = 0.0375974 5.47854e-11 Force max component initial, final = 0.0266332 3.99791e-11 Final line search alpha, max atom move = 1 3.99791e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.979 | 12.979 | 12.979 | 0.0 | 88.63 Neigh | 0.056146 | 0.056146 | 0.056146 | 0.0 | 0.38 Comm | 0.53059 | 0.53059 | 0.53059 | 0.0 | 3.62 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.15 Other | | 1.057 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403468 -484.83848 -484.83848 -56.312818 193.5837 -27.428221 -335.09393 -484.83848 0 403500 -484.8387 -484.8387 15.791654 -0.3025092 6.7299704 40.947502 -484.8387 0 403600 -484.83872 -484.83872 0.99143812 1.1960116 1.4750904 0.30321232 -484.83872 0 403700 -484.83872 -484.83872 0.076512808 1.0839353 0.63136612 -1.485763 -484.83872 0 403800 -484.83872 -484.83872 0.30609527 0.10928821 0.13341872 0.67557889 -484.83872 0 403900 -484.83872 -484.83872 0.0039540072 0.053138085 -0.024085072 -0.017190991 -484.83872 0 404000 -484.83872 -484.83872 -0.0022922529 -0.039133842 0.0049748773 0.027282206 -484.83872 0 404100 -484.83872 -484.83872 -5.3139279e-05 5.8381971e-05 0.00015740625 -0.00037520606 -484.83872 0 404200 -484.83872 -484.83872 -3.8165331e-08 -0.00013327838 0.00040539191 -0.00027222802 -484.83872 0 404300 -484.83872 -484.83872 1.2755734e-07 9.1031829e-08 -1.879567e-07 4.7959689e-07 -484.83872 0 404400 -484.83872 -484.83872 1.1320493e-08 -4.8890122e-09 1.7275215e-08 2.1575277e-08 -484.83872 0 404437 -484.83872 -484.83872 4.0106185e-09 1.6026839e-09 5.5605161e-09 4.8686554e-09 -484.83872 0 Loop time of 20.0344 on 1 procs for 969 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 = -484.838477747 -484.838723387 -484.838723387 Force two-norm initial, final = 0.32258 6.87082e-12 Force max component initial, final = 0.266816 4.42744e-12 Final line search alpha, max atom move = 1 4.42744e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.814 | 17.814 | 17.814 | 0.0 | 88.92 Neigh | 0.43711 | 0.43711 | 0.43711 | 0.0 | 2.18 Comm | 0.44061 | 0.44061 | 0.44061 | 0.0 | 2.20 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.063496 | 0.063496 | 0.063496 | 0.0 | 0.32 Other | | 1.279 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 404437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404437 -484.90071 -484.90071 -136.05165 319.42406 -56.497027 -671.08199 -484.90071 0 404500 -484.90155 -484.90155 8.0067655 9.0810715 4.9883076 9.9509175 -484.90155 0 404600 -484.90157 -484.90157 -0.20292666 -1.7064697 -1.8327823 2.930472 -484.90157 0 404700 -484.90157 -484.90157 -4.8316466 -2.2919337 -6.6230805 -5.5799256 -484.90157 0 404800 -484.90157 -484.90157 1.0090431 5.1529638 -4.6539249 2.5280904 -484.90157 0 404900 -484.90157 -484.90157 -0.18181282 -0.11614086 -0.18637114 -0.24292647 -484.90157 0 405000 -484.90157 -484.90157 -0.043962505 -0.15645731 0.10102528 -0.076455478 -484.90157 0 405100 -484.90157 -484.90157 -0.022081875 -0.025194908 -0.011617986 -0.029432732 -484.90157 0 405200 -484.90157 -484.90157 -0.0036134777 -0.0066360513 -0.00072611004 -0.0034782719 -484.90157 0 405300 -484.90157 -484.90157 -4.2491548e-07 4.5131882e-07 -1.1007285e-06 -6.2533679e-07 -484.90157 0 405400 -484.90157 -484.90157 -1.2262431e-08 -7.5624385e-09 -1.7187868e-08 -1.2036987e-08 -484.90157 0 405478 -484.90157 -484.90157 -3.0657494e-09 -2.5682481e-09 5.8763276e-09 -1.2505328e-08 -484.90157 0 Loop time of 21.5679 on 1 procs for 1041 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 = -484.900711534 -484.901574297 -484.901574297 Force two-norm initial, final = 0.617828 1.16295e-11 Force max component initial, final = 0.534321 9.95732e-12 Final line search alpha, max atom move = 1 9.95732e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 89.11 Neigh | 0.58309 | 0.58309 | 0.58309 | 0.0 | 2.70 Comm | 0.32703 | 0.32703 | 0.32703 | 0.0 | 1.52 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.01 Other | | 1.436 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 405478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405478 -484.99047 -484.99047 -202.57401 435.76472 -79.060485 -964.42627 -484.99047 0 405500 -484.99205 -484.99205 -48.351344 -45.396619 -158.34607 58.688656 -484.99205 0 405600 -484.99225 -484.99225 8.6073017 -0.90421986 9.522816 17.203309 -484.99225 0 405700 -484.99225 -484.99225 1.8627835 1.3655904 2.0163991 2.206361 -484.99225 0 405800 -484.99225 -484.99225 -0.067304492 -0.066032417 0.22693593 -0.36281699 -484.99225 0 405900 -484.99225 -484.99225 0.007737079 -0.022513644 0.029216439 0.016508442 -484.99225 0 406000 -484.99225 -484.99225 -0.00025604848 -0.00026558069 -0.00029812867 -0.00020443607 -484.99225 0 406100 -484.99225 -484.99225 -1.5378763e-08 1.3494698e-07 -5.9294049e-08 -1.2178922e-07 -484.99225 0 406164 -484.99225 -484.99225 6.1680336e-09 2.1466404e-08 -4.2372743e-08 3.9410439e-08 -484.99225 0 Loop time of 14.2083 on 1 procs for 686 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 = -484.990466673 -484.992251632 -484.992251632 Force two-norm initial, final = 0.879838 5.71073e-11 Force max component initial, final = 0.767808 3.37313e-11 Final line search alpha, max atom move = 1 3.37313e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.253 | 12.253 | 12.253 | 0.0 | 86.24 Neigh | 0.48757 | 0.48757 | 0.48757 | 0.0 | 3.43 Comm | 0.39147 | 0.39147 | 0.39147 | 0.0 | 2.76 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 1.075 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 406164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406164 -485.10511 -485.10511 -245.83783 556.00504 -86.026785 -1207.4918 -485.10511 0 406200 -485.10773 -485.10773 -24.318139 6.4567683 -27.915325 -51.495862 -485.10773 0 406300 -485.10796 -485.10796 7.3462919 -1.4374653 6.6654049 16.810936 -485.10796 0 406400 -485.10797 -485.10797 -0.046235016 -1.8259887 0.66696453 1.0203191 -485.10797 0 406500 -485.10797 -485.10797 0.018149215 -0.44544309 0.47106569 0.028825042 -485.10797 0 406600 -485.10797 -485.10797 0.0022891764 0.001764591 0.0033069589 0.0017959794 -485.10797 0 406700 -485.10797 -485.10797 2.7104007e-05 7.830144e-05 1.6602332e-05 -1.3591752e-05 -485.10797 0 406800 -485.10797 -485.10797 1.726158e-07 3.3077876e-07 -1.1907337e-07 3.0614201e-07 -485.10797 0 406802 -485.10797 -485.10797 2.1103498e-07 -8.3441573e-08 7.281699e-07 -1.1623381e-08 -485.10797 0 Loop time of 13.6233 on 1 procs for 638 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 = -485.105108984 -485.107968035 -485.107968035 Force two-norm initial, final = 1.10473 6.44162e-10 Force max component initial, final = 0.96118 5.79575e-10 Final line search alpha, max atom move = 1 5.79575e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.969 | 11.969 | 11.969 | 0.0 | 87.86 Neigh | 0.73148 | 0.73148 | 0.73148 | 0.0 | 5.37 Comm | 0.2822 | 0.2822 | 0.2822 | 0.0 | 2.07 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.01 Other | | 0.6387 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 83 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406802 -485.2406 -485.2406 -279.20124 659.71466 -97.253686 -1400.0647 -485.2406 0 406900 -485.24447 -485.24447 23.667037 7.8309312 -5.3533696 68.52355 -485.24447 0 407000 -485.24454 -485.24454 -6.4529659 -5.4009067 -11.903663 -2.0543278 -485.24454 0 407100 -485.24454 -485.24454 -5.2151634 -5.4405308 -7.6103276 -2.5946318 -485.24454 0 407200 -485.24454 -485.24454 0.62965067 -2.904791 2.5940188 2.1997242 -485.24454 0 407300 -485.24454 -485.24454 0.070984401 -0.24655696 0.15033466 0.30917551 -485.24454 0 407400 -485.24454 -485.24454 0.11571163 0.07732715 0.18909997 0.080707752 -485.24454 0 407474 -485.24454 -485.24454 0.0062223695 0.0050792972 0.01185126 0.0017365516 -485.24454 0 Loop time of 15.167 on 1 procs for 672 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 = -485.24059527 -485.244542553 -485.244542553 Force two-norm initial, final = 1.28632 1.16861e-05 Force max component initial, final = 1.11427 9.4311e-06 Final line search alpha, max atom move = 1 9.4311e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.139 | 12.139 | 12.139 | 0.0 | 80.04 Neigh | 1.6046 | 1.6046 | 1.6046 | 0.0 | 10.58 Comm | 0.38907 | 0.38907 | 0.38907 | 0.0 | 2.57 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.01 Other | | 1.032 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407474 -485.39149 -485.39149 -328.90727 692.25532 -114.95393 -1564.0232 -485.39149 0 407500 -485.39586 -485.39586 -147.02318 -1.0828635 -78.093101 -361.89356 -485.39586 0 407600 -485.39643 -485.39643 2.4263845 -5.4503096 3.1750772 9.5543858 -485.39643 0 407700 -485.39644 -485.39644 -0.94276796 -3.3504421 1.2923088 -0.77017061 -485.39644 0 407800 -485.39644 -485.39644 -0.0608002 -0.05118598 -0.37049866 0.23928404 -485.39644 0 407900 -485.39644 -485.39644 -0.0041572602 0.0021475198 -0.011874939 -0.0027443612 -485.39644 0 407984 -485.39644 -485.39644 -2.5522514e-06 2.5618101e-06 -8.8171861e-06 -1.4013782e-06 -485.39644 0 Loop time of 10.8833 on 1 procs for 510 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 = -485.391489829 -485.396437515 -485.396437515 Force two-norm initial, final = 1.4217 1.80774e-08 Force max component initial, final = 1.24452 7.01508e-09 Final line search alpha, max atom move = 1 7.01508e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2558 | 9.2558 | 9.2558 | 0.0 | 85.05 Neigh | 0.71835 | 0.71835 | 0.71835 | 0.0 | 6.60 Comm | 0.32363 | 0.32363 | 0.32363 | 0.0 | 2.97 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.01 Other | | 0.5841 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 86 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 : 407984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407984 -485.55052 -485.55052 -346.23924 711.88889 -129.43514 -1621.1715 -485.55052 0 408000 -485.55485 -485.55485 -461.8454 -367.98291 -567.85665 -449.69664 -485.55485 0 408100 -485.55594 -485.55594 -7.7835744 14.71885 -6.3796113 -31.689962 -485.55594 0 408200 -485.55594 -485.55594 -0.70510341 0.047505708 0.9327387 -3.0955547 -485.55594 0 408300 -485.55594 -485.55594 -0.12351982 -0.20428386 -0.23064683 0.06437122 -485.55594 0 408400 -485.55594 -485.55594 -0.0096386031 -0.0091734954 -0.0026755793 -0.017066735 -485.55594 0 408500 -485.55594 -485.55594 -5.0147568e-05 2.297157e-05 -0.00013288467 -4.0529603e-05 -485.55594 0 408600 -485.55594 -485.55594 -1.050251e-06 -1.1224647e-06 -2.1886746e-06 1.6038638e-07 -485.55594 0 408700 -485.55594 -485.55594 -3.2433049e-08 -7.1986e-08 -3.1597221e-08 6.2840728e-09 -485.55594 0 408800 -485.55594 -485.55594 6.0319062e-08 4.6810984e-08 5.7921561e-08 7.6224641e-08 -485.55594 0 408841 -485.55594 -485.55594 -4.1461924e-10 1.7048251e-09 2.370276e-09 -5.3189588e-09 -485.55594 0 Loop time of 16.7913 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.550515303 -485.555940769 -485.555940769 Force two-norm initial, final = 1.47299 7.79696e-12 Force max component initial, final = 1.28969 4.23206e-12 Final line search alpha, max atom move = 1 4.23206e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 88.23 Neigh | 0.43675 | 0.43675 | 0.43675 | 0.0 | 2.60 Comm | 0.53847 | 0.53847 | 0.53847 | 0.0 | 3.21 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.022317 | 0.022317 | 0.022317 | 0.0 | 0.13 Other | | 0.978 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 408841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408841 -485.70797 -485.70797 -327.33887 701.10781 -104.5412 -1578.5832 -485.70797 0 408900 -485.71305 -485.71305 -11.306771 15.762919 -1.2172059 -48.466026 -485.71305 0 409000 -485.71323 -485.71323 -1.2229263 -1.5585017 -1.0646575 -1.0456198 -485.71323 0 409100 -485.71323 -485.71323 0.097374186 1.8265102 -0.87561875 -0.65876887 -485.71323 0 409170 -485.71323 -485.71323 0.0089219716 -0.0022642412 -0.023003566 0.052033721 -485.71323 0 Loop time of 6.86728 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.707967126 -485.713233234 -485.713233234 Force two-norm initial, final = 1.43618 4.6636e-05 Force max component initial, final = 1.25552 4.13921e-05 Final line search alpha, max atom move = 1 4.13921e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6912 | 5.6912 | 5.6912 | 0.0 | 82.87 Neigh | 0.53711 | 0.53711 | 0.53711 | 0.0 | 7.82 Comm | 0.19212 | 0.19212 | 0.19212 | 0.0 | 2.80 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.446 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 409170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409170 -485.85237 -485.85237 -313.87933 562.21186 -70.600363 -1433.2495 -485.85237 0 409200 -485.85624 -485.85624 48.766523 268.5456 -56.763685 -65.482347 -485.85624 0 409300 -485.85677 -485.85677 -15.254692 -37.650005 0.060742923 -8.1748142 -485.85677 0 409400 -485.85679 -485.85679 0.012536565 1.5853224 -1.0939615 -0.45375121 -485.85679 0 409500 -485.85679 -485.85679 0.19339606 0.5138909 -0.10775284 0.17405012 -485.85679 0 409600 -485.85679 -485.85679 0.0030831178 0.01914719 0.020089582 -0.029987419 -485.85679 0 409700 -485.85679 -485.85679 3.5673791e-05 -0.00030681747 0.00021940558 0.00019443326 -485.85679 0 409711 -485.85679 -485.85679 -0.0002580738 -0.00011235512 -0.00069594747 3.408119e-05 -485.85679 0 Loop time of 11.0061 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.85236857 -485.85678653 -485.85678653 Force two-norm initial, final = 1.28172 5.97137e-07 Force max component initial, final = 1.13968 5.53336e-07 Final line search alpha, max atom move = 1 5.53336e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0037 | 9.0037 | 9.0037 | 0.0 | 81.81 Neigh | 0.79834 | 0.79834 | 0.79834 | 0.0 | 7.25 Comm | 0.27536 | 0.27536 | 0.27536 | 0.0 | 2.50 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.20 Other | | 0.9069 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409711 -485.97167 -485.97167 -261.4175 435.81279 -41.354273 -1178.711 -485.97167 0 409800 -485.97461 -485.97461 -36.074257 -21.603459 -124.87427 38.254957 -485.97461 0 409900 -485.97469 -485.97469 0.092582907 -6.8089677 5.7828909 1.3038255 -485.97469 0 410000 -485.9747 -485.9747 -0.81886241 -0.9043436 1.416443 -2.9686866 -485.9747 0 410100 -485.9747 -485.9747 -0.028320118 -0.10550584 0.037678778 -0.017133298 -485.9747 0 410200 -485.9747 -485.9747 -0.020261079 -0.030733698 -0.029619517 -0.00043002115 -485.9747 0 410300 -485.9747 -485.9747 -0.00017171621 0.00015665792 -0.0003711755 -0.00030063106 -485.9747 0 410400 -485.9747 -485.9747 -1.0089394e-06 -5.0256235e-06 1.2392875e-06 7.5951766e-07 -485.9747 0 410500 -485.9747 -485.9747 -7.0135511e-08 -1.0696857e-07 -3.2474232e-08 -7.0963731e-08 -485.9747 0 410559 -485.9747 -485.9747 7.0897514e-08 9.9027031e-08 6.9151405e-08 4.4514106e-08 -485.9747 0 Loop time of 16.7782 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.971673975 -485.974696112 -485.974696112 Force two-norm initial, final = 1.04642 1.03455e-10 Force max component initial, final = 0.937092 7.86987e-11 Final line search alpha, max atom move = 1 7.86987e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.91 | 14.91 | 14.91 | 0.0 | 88.86 Neigh | 0.70733 | 0.70733 | 0.70733 | 0.0 | 4.22 Comm | 0.29864 | 0.29864 | 0.29864 | 0.0 | 1.78 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0018713 | 0.0018713 | 0.0018713 | 0.0 | 0.01 Other | | 0.8604 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 85 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 : 410559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410559 -486.05457 -486.05457 -183.90634 239.30971 8.7197252 -799.74846 -486.05457 0 410600 -486.05588 -486.05588 -12.904179 -64.82465 58.589191 -32.477079 -486.05588 0 410700 -486.05601 -486.05601 13.485966 -1.1221615 12.161414 29.418645 -486.05601 0 410800 -486.05602 -486.05602 -1.7016816 -0.93526744 -3.3577634 -0.81201399 -486.05602 0 410900 -486.05602 -486.05602 -0.13913297 -0.23646624 -0.19477405 0.013841372 -486.05602 0 411000 -486.05602 -486.05602 0.00065630403 0.0020444813 -0.012626817 0.012551248 -486.05602 0 411100 -486.05602 -486.05602 -9.8643898e-05 -0.00032070818 -0.00046665396 0.00049143045 -486.05602 0 411200 -486.05602 -486.05602 -1.0324933e-05 -2.8913412e-05 -4.1290148e-06 2.0676275e-06 -486.05602 0 411300 -486.05602 -486.05602 1.4122071e-06 1.9499043e-06 1.8957189e-06 3.9099802e-07 -486.05602 0 411377 -486.05602 -486.05602 1.0002193e-08 5.6836723e-08 -9.5514767e-09 -1.7278667e-08 -486.05602 0 Loop time of 16.2052 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.054570883 -486.056015463 -486.056015463 Force two-norm initial, final = 0.697649 6.05336e-11 Force max component initial, final = 0.635709 4.51681e-11 Final line search alpha, max atom move = 1 4.51681e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.186 | 14.186 | 14.186 | 0.0 | 87.54 Neigh | 0.66369 | 0.66369 | 0.66369 | 0.0 | 4.10 Comm | 0.45958 | 0.45958 | 0.45958 | 0.0 | 2.84 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.018148 | 0.018148 | 0.018148 | 0.0 | 0.11 Other | | 0.8777 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 411377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411377 -486.09239 -486.09239 -77.40889 32.097675 86.391579 -350.71592 -486.09239 0 411400 -486.09266 -486.09266 -6.0436279 61.489655 -26.363646 -53.256892 -486.09266 0 411500 -486.0927 -486.0927 1.4144906 0.096131439 -2.2684923 6.4158328 -486.0927 0 411600 -486.0927 -486.0927 0.35145967 -1.9028268 1.5268405 1.4303653 -486.0927 0 411700 -486.0927 -486.0927 -0.069673535 -0.011487396 0.4661968 -0.66373001 -486.0927 0 411800 -486.0927 -486.0927 0.18704305 -0.76123796 1.0985657 0.22380142 -486.0927 0 411900 -486.0927 -486.0927 0.00053480523 0.0082286832 -0.0043243689 -0.0022998986 -486.0927 0 412000 -486.0927 -486.0927 0.000198634 -0.00042948493 0.00082499333 0.0002003936 -486.0927 0 412062 -486.0927 -486.0927 9.5936696e-06 1.5215249e-05 1.1564647e-05 2.0011128e-06 -486.0927 0 Loop time of 13.3409 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.092391277 -486.09270343 -486.09270343 Force two-norm initial, final = 0.30561 3.04638e-08 Force max component initial, final = 0.278747 1.20922e-08 Final line search alpha, max atom move = 1 1.20922e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.916 | 11.916 | 11.916 | 0.0 | 89.32 Neigh | 0.30914 | 0.30914 | 0.30914 | 0.0 | 2.32 Comm | 0.24952 | 0.24952 | 0.24952 | 0.0 | 1.87 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.16 Other | | 0.8435 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 412062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412062 -486.0815 -486.0815 37.570823 -166.46627 157.44448 121.73426 -486.0815 0 412100 -486.08158 -486.08158 -7.4780698 -12.571686 -7.2518792 -2.6106439 -486.08158 0 412200 -486.08159 -486.08159 0.41268822 1.4966051 -0.21670752 -0.041832924 -486.08159 0 412300 -486.08159 -486.08159 0.097898697 0.16230807 0.0083222797 0.12306574 -486.08159 0 412400 -486.08159 -486.08159 0.026625933 0.049654089 0.051610246 -0.021386538 -486.08159 0 412500 -486.08159 -486.08159 9.4442021e-07 4.9955481e-07 -3.2417391e-06 5.5754449e-06 -486.08159 0 412600 -486.08159 -486.08159 -3.7048405e-08 -3.6871561e-08 -3.707914e-08 -3.7194515e-08 -486.08159 0 412647 -486.08159 -486.08159 1.2444779e-08 2.0224714e-08 -1.303915e-08 3.0148773e-08 -486.08159 0 Loop time of 11.2274 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 = -486.08150442 -486.081585592 -486.081585592 Force two-norm initial, final = 0.211806 3.20464e-11 Force max component initial, final = 0.132301 2.39608e-11 Final line search alpha, max atom move = 1 2.39608e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.27 | 10.27 | 10.27 | 0.0 | 91.47 Neigh | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.91 Comm | 0.2396 | 0.2396 | 0.2396 | 0.0 | 2.13 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.19 Other | | 0.5935 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 412647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412647 -486.02497 -486.02497 131.5235 -400.42508 224.89696 570.09862 -486.02497 0 412700 -486.0257 -486.0257 14.5933 22.464919 -9.8175949 31.132576 -486.0257 0 412800 -486.02573 -486.02573 -0.49463926 -2.3283169 1.0035688 -0.15916964 -486.02573 0 412900 -486.02573 -486.02573 -0.46566982 -0.35479792 -1.6069586 0.56474704 -486.02573 0 413000 -486.02573 -486.02573 -0.14812401 1.3285787 -3.7284088 1.9554581 -486.02573 0 413100 -486.02573 -486.02573 -0.0018342038 0.00088959134 -0.0002214669 -0.0061707359 -486.02573 0 413109 -486.02573 -486.02573 0.0026161818 0.0017344878 0.0017233086 0.0043907489 -486.02573 0 Loop time of 9.1538 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.024965872 -486.025731917 -486.025731917 Force two-norm initial, final = 0.602482 6.18693e-06 Force max component initial, final = 0.453101 3.48942e-06 Final line search alpha, max atom move = 1 3.48942e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0715 | 8.0715 | 8.0715 | 0.0 | 88.18 Neigh | 0.22801 | 0.22801 | 0.22801 | 0.0 | 2.49 Comm | 0.28155 | 0.28155 | 0.28155 | 0.0 | 3.08 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.5715 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 413109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413109 -485.93109 -485.93109 190.49176 -601.78955 251.60607 921.65874 -485.93109 0 413200 -485.93304 -485.93304 8.1326728 -1.598973 27.712601 -1.7156095 -485.93304 0 413300 -485.93306 -485.93306 2.1132507 -0.65007084 3.9765342 3.0132888 -485.93306 0 413400 -485.93306 -485.93306 -1.7031855 -0.41190304 -4.4640821 -0.23357133 -485.93306 0 413500 -485.93306 -485.93306 0.30600891 0.55447038 -0.86323431 1.2267907 -485.93306 0 413600 -485.93306 -485.93306 -0.0068539547 -0.0094480155 -0.01623555 0.0051217016 -485.93306 0 413700 -485.93306 -485.93306 0.0031668792 0.0040160888 0.0030272551 0.0024572937 -485.93306 0 413800 -485.93306 -485.93306 -6.423102e-05 -5.1739913e-05 -7.2868302e-05 -6.8084845e-05 -485.93306 0 413900 -485.93306 -485.93306 6.5005122e-08 4.0022386e-08 9.3553242e-08 6.1439737e-08 -485.93306 0 413912 -485.93306 -485.93306 1.1295508e-08 1.1032207e-08 1.1378692e-08 1.1475624e-08 -485.93306 0 Loop time of 15.702 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.931092738 -485.933062091 -485.933062091 Force two-norm initial, final = 0.932946 2.46018e-11 Force max component initial, final = 0.732568 9.12016e-12 Final line search alpha, max atom move = 1 9.12016e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.773 | 13.773 | 13.773 | 0.0 | 87.71 Neigh | 0.50434 | 0.50434 | 0.50434 | 0.0 | 3.21 Comm | 0.46484 | 0.46484 | 0.46484 | 0.0 | 2.96 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.01 Other | | 0.9579 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 413912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413912 -485.81165 -485.81165 242.93551 -762.65003 278.11849 1213.3381 -485.81165 0 414000 -485.81479 -485.81479 3.9025608 -1.450411 -7.9292637 21.087357 -485.81479 0 414100 -485.81481 -485.81481 4.1136675 2.0463575 3.8873696 6.4072754 -485.81481 0 414200 -485.81481 -485.81481 1.0498028 1.9645471 1.2054752 -0.02061395 -485.81481 0 414300 -485.81481 -485.81481 0.15206126 0.78799551 -0.35225024 0.020438505 -485.81481 0 414400 -485.81481 -485.81481 0.026428051 0.36578879 -0.18175661 -0.10474803 -485.81481 0 414500 -485.81481 -485.81481 0.00050385291 0.0011394307 -0.00088073922 0.0012528672 -485.81481 0 414600 -485.81481 -485.81481 -7.4370296e-05 -9.7787291e-05 -4.6602063e-05 -7.8721535e-05 -485.81481 0 414620 -485.81481 -485.81481 -8.023217e-06 -0.00014584785 -4.6836855e-05 0.00016861505 -485.81481 0 Loop time of 13.8883 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.811647735 -485.814812825 -485.814812825 Force two-norm initial, final = 1.2055 1.82751e-07 Force max component initial, final = 0.964521 1.34017e-07 Final line search alpha, max atom move = 1 1.34017e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 85.30 Neigh | 0.48211 | 0.48211 | 0.48211 | 0.0 | 3.47 Comm | 0.33792 | 0.33792 | 0.33792 | 0.0 | 2.43 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.01 Other | | 1.22 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414620 -485.72825 -485.72825 187.90602 -5.8434826 -301.85603 871.41758 -485.72825 0 414700 -485.7298 -485.7298 6.791 10.867977 8.9861075 0.518915 -485.7298 0 414800 -485.72981 -485.72981 -3.0626935 -5.2670816 -2.7597733 -1.1612257 -485.72981 0 414900 -485.72981 -485.72981 0.088214545 0.080403121 0.11971806 0.064522451 -485.72981 0 415000 -485.72981 -485.72981 0.0019192576 0.0025003829 0.0022536851 0.0010037047 -485.72981 0 415100 -485.72981 -485.72981 6.6120995e-08 5.0473255e-07 1.3597911e-06 -1.6661607e-06 -485.72981 0 415120 -485.72981 -485.72981 5.28022e-09 4.6399387e-07 3.5379567e-07 -8.0194887e-07 -485.72981 0 Loop time of 9.8693 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.728246411 -485.729807693 -485.729807693 Force two-norm initial, final = 0.768574 1.02639e-09 Force max component initial, final = 0.692818 6.37527e-10 Final line search alpha, max atom move = 1 6.37527e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7556 | 8.7556 | 8.7556 | 0.0 | 88.72 Neigh | 0.3044 | 0.3044 | 0.3044 | 0.0 | 3.08 Comm | 0.23996 | 0.23996 | 0.23996 | 0.0 | 2.43 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.01 Other | | 0.5681 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 415120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415120 -485.58136 -485.58136 303.01136 -790.55982 199.99255 1499.6014 -485.58136 0 415200 -485.58592 -485.58592 -9.8727484 10.024382 -31.823716 -7.8189107 -485.58592 0 415300 -485.58596 -485.58596 1.5250733 0.32430619 2.6965235 1.5543903 -485.58596 0 415400 -485.58596 -485.58596 0.001246647 -0.38204659 -1.3847813 1.7705678 -485.58596 0 415500 -485.58596 -485.58596 -0.031656454 -0.48332097 -0.097360889 0.4857125 -485.58596 0 415600 -485.58596 -485.58596 6.6736593e-05 -0.00055339361 0.0015425617 -0.00078895833 -485.58596 0 415700 -485.58596 -485.58596 0.00027340657 0.00013767231 0.00049145196 0.00019109543 -485.58596 0 415800 -485.58596 -485.58596 6.4005369e-07 3.9550289e-07 7.5126664e-06 -5.9880082e-06 -485.58596 0 415900 -485.58596 -485.58596 -1.5087346e-07 -1.8025515e-07 -1.5374073e-07 -1.1862451e-07 -485.58596 0 415970 -485.58596 -485.58596 -2.5924239e-09 -4.4229899e-09 -7.7376482e-10 -2.5805169e-09 -485.58596 0 Loop time of 16.6161 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 = -485.581357448 -485.585963379 -485.585963379 Force two-norm initial, final = 1.41497 4.64872e-12 Force max component initial, final = 1.1924 3.51863e-12 Final line search alpha, max atom move = 1 3.51863e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.716 | 14.716 | 14.716 | 0.0 | 88.57 Neigh | 0.41648 | 0.41648 | 0.41648 | 0.0 | 2.51 Comm | 0.36641 | 0.36641 | 0.36641 | 0.0 | 2.21 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.01 Other | | 1.115 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 415970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415970 -485.43773 -485.43773 293.4686 -801.55612 191.56905 1490.3929 -485.43773 0 416000 -485.44191 -485.44191 -40.945139 -66.774654 59.004741 -115.06551 -485.44191 0 416100 -485.44223 -485.44223 2.0146257 7.3064635 1.2387279 -2.5013144 -485.44223 0 416200 -485.44223 -485.44223 -1.276921 -1.7194459 -3.471779 1.360462 -485.44223 0 416300 -485.44224 -485.44224 -0.14400676 -0.2819131 0.16842629 -0.31853347 -485.44224 0 416369 -485.44224 -485.44224 -0.01236365 -0.048309242 -0.028111743 0.039330035 -485.44224 0 Loop time of 8.17226 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.437725648 -485.442235112 -485.442235112 Force two-norm initial, final = 1.41208 5.69436e-05 Force max component initial, final = 1.1853 3.84384e-05 Final line search alpha, max atom move = 1 3.84384e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9436 | 6.9436 | 6.9436 | 0.0 | 84.96 Neigh | 0.56152 | 0.56152 | 0.56152 | 0.0 | 6.87 Comm | 0.23426 | 0.23426 | 0.23426 | 0.0 | 2.87 Output | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.25 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.01 Other | | 0.4114 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 416369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416369 -485.30398 -485.30398 295.33519 -736.58493 197.55709 1425.0334 -485.30398 0 416400 -485.30767 -485.30767 -2.1245138 -22.064626 -122.80297 138.49406 -485.30767 0 416500 -485.30794 -485.30794 -5.5949428 -7.0292326 -1.2544375 -8.5011582 -485.30794 0 416600 -485.30794 -485.30794 -0.30505839 0.47834819 -1.7059239 0.3124005 -485.30794 0 416700 -485.30794 -485.30794 0.33523626 0.5978494 0.095405106 0.31245429 -485.30794 0 416800 -485.30794 -485.30794 -0.00043729197 0.0048971665 -0.0054189143 -0.00079012818 -485.30794 0 416900 -485.30794 -485.30794 1.0245822e-06 9.1680337e-09 7.1249524e-07 2.3520835e-06 -485.30794 0 416980 -485.30794 -485.30794 -1.5565241e-08 6.0345408e-08 -2.5206281e-08 -8.183485e-08 -485.30794 0 Loop time of 12.2067 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.303979099 -485.307941835 -485.307941835 Force two-norm initial, final = 1.33907 8.3884e-11 Force max component initial, final = 1.13354 6.50873e-11 Final line search alpha, max atom move = 1 6.50873e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 86.15 Neigh | 0.53708 | 0.53708 | 0.53708 | 0.0 | 4.40 Comm | 0.20589 | 0.20589 | 0.20589 | 0.0 | 1.69 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.17 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.01 Other | | 0.9261 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 416980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416980 -485.18732 -485.18732 243.50065 -651.67698 135.81211 1246.3668 -485.18732 0 417000 -485.18995 -485.18995 -50.77045 -2.7429732 -26.608785 -122.95959 -485.18995 0 417100 -485.19033 -485.19033 -0.84401325 1.397076 -4.5931375 0.66402183 -485.19033 0 417200 -485.19033 -485.19033 -0.46902224 -0.17415768 0.045209377 -1.2781184 -485.19033 0 417300 -485.19033 -485.19033 -0.032742758 -0.17243163 -0.051581006 0.12578437 -485.19033 0 417400 -485.19033 -485.19033 -0.0036658804 -0.0036826475 -0.0034157848 -0.0038992089 -485.19033 0 417500 -485.19033 -485.19033 -0.0025751042 -0.0024907148 -0.0028888894 -0.0023457085 -485.19033 0 417555 -485.19033 -485.19033 3.6446139e-06 -4.1080423e-05 -3.815168e-05 9.0165945e-05 -485.19033 0 Loop time of 11.3967 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.187317029 -485.190330765 -485.190330765 Force two-norm initial, final = 1.17073 8.59173e-08 Force max component initial, final = 0.991618 7.17287e-08 Final line search alpha, max atom move = 1 7.17287e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9946 | 9.9946 | 9.9946 | 0.0 | 87.70 Neigh | 0.37822 | 0.37822 | 0.37822 | 0.0 | 3.32 Comm | 0.28678 | 0.28678 | 0.28678 | 0.0 | 2.52 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.01 Other | | 0.7355 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 417555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417555 -485.09283 -485.09283 223.49379 -516.49736 138.49099 1048.4877 -485.09283 0 417600 -485.0948 -485.0948 -59.40319 -114.62925 -100.1913 36.610974 -485.0948 0 417700 -485.09486 -485.09486 0.26044265 2.9616067 0.70846201 -2.8887407 -485.09486 0 417800 -485.09487 -485.09487 -0.36150772 -0.87182369 -1.0791716 0.86647215 -485.09487 0 417900 -485.09487 -485.09487 0.1811903 0.57535391 0.092668646 -0.12445165 -485.09487 0 418000 -485.09487 -485.09487 -0.0012861268 -0.0035029863 0.00093579518 -0.0012911894 -485.09487 0 418079 -485.09487 -485.09487 -6.2987757e-05 1.9842434e-05 -0.00016864029 -4.0165411e-05 -485.09487 0 Loop time of 10.524 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.092833378 -485.094865637 -485.094865637 Force two-norm initial, final = 0.973767 3.939e-07 Force max component initial, final = 0.834325 1.34204e-07 Final line search alpha, max atom move = 1 1.34204e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2737 | 9.2737 | 9.2737 | 0.0 | 88.12 Neigh | 0.63714 | 0.63714 | 0.63714 | 0.0 | 6.05 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 1.42 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.01 Other | | 0.4624 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 418079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418079 -485.02413 -485.02413 158.21107 -384.13544 101.64348 757.12517 -485.02413 0 418100 -485.02512 -485.02512 31.424164 55.613848 -20.727274 59.385919 -485.02512 0 418200 -485.02522 -485.02522 5.292035 1.3540301 18.291952 -3.7698771 -485.02522 0 418300 -485.02522 -485.02522 0.15868916 -0.88111057 3.6089861 -2.251808 -485.02522 0 418400 -485.02522 -485.02522 1.2892184 0.80506047 2.4448319 0.61776272 -485.02522 0 418500 -485.02522 -485.02522 -0.60143324 -0.87430648 -0.70308646 -0.22690677 -485.02522 0 418600 -485.02522 -485.02522 -0.094605729 -0.086972623 -0.14611085 -0.050733714 -485.02522 0 418699 -485.02522 -485.02522 0.0011297817 0.0020133355 0.0028293021 -0.0014532924 -485.02522 0 Loop time of 12.3711 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.024131954 -485.025220779 -485.025220779 Force two-norm initial, final = 0.707668 3.50603e-06 Force max component initial, final = 0.602569 2.25187e-06 Final line search alpha, max atom move = 1 2.25187e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.795 | 10.795 | 10.795 | 0.0 | 87.26 Neigh | 0.42818 | 0.42818 | 0.42818 | 0.0 | 3.46 Comm | 0.30405 | 0.30405 | 0.30405 | 0.0 | 2.46 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.042272 | 0.042272 | 0.042272 | 0.0 | 0.34 Other | | 0.8016 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 418699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418699 -484.98335 -484.98335 103.93595 -214.91504 59.642913 467.07999 -484.98335 0 418700 -484.98338 -484.98338 -76.805548 -98.350974 -35.049434 -97.016236 -484.98338 0 418800 -484.98375 -484.98375 -10.429689 -13.468405 -8.2054316 -9.6152308 -484.98375 0 418900 -484.98375 -484.98375 -1.471538 -0.03335616 -0.78932748 -3.5919305 -484.98375 0 419000 -484.98375 -484.98375 -0.66148661 -0.67133291 0.099341402 -1.4124683 -484.98375 0 419100 -484.98375 -484.98375 0.20175438 0.67553773 0.48362155 -0.55389615 -484.98375 0 419200 -484.98375 -484.98375 -0.030958028 -0.0065829475 -0.012736781 -0.073554356 -484.98375 0 419300 -484.98375 -484.98375 0.00010769083 -0.00011351892 -0.00010214031 0.00053873173 -484.98375 0 419400 -484.98375 -484.98375 6.5570694e-05 0.00034532425 0.00019039866 -0.00033901083 -484.98375 0 419436 -484.98375 -484.98375 1.6104185e-06 1.6355776e-06 1.5034877e-06 1.6921901e-06 -484.98375 0 Loop time of 14.5497 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.983345547 -484.983749889 -484.983749889 Force two-norm initial, final = 0.428402 6.27396e-09 Force max component initial, final = 0.371774 1.37739e-09 Final line search alpha, max atom move = 1 1.37739e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 89.28 Neigh | 0.44877 | 0.44877 | 0.44877 | 0.0 | 3.08 Comm | 0.30808 | 0.30808 | 0.30808 | 0.0 | 2.12 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.01 Other | | 0.8012 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 419436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419436 -484.97159 -484.97159 47.486547 -52.345849 23.186501 171.61899 -484.97159 0 419500 -484.97164 -484.97164 -0.028727162 2.6931181 -5.9483985 3.1690989 -484.97164 0 419600 -484.97164 -484.97164 -0.70368345 0.21477549 -1.6537282 -0.6720976 -484.97164 0 419700 -484.97164 -484.97164 -0.00095576225 -0.004632497 0.026791472 -0.025026262 -484.97164 0 419787 -484.97164 -484.97164 -5.2121681e-05 0.0027567016 0.002870447 -0.0057835136 -484.97164 0 Loop time of 7.10253 on 1 procs for 351 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 = -484.971588152 -484.971642807 -484.971642807 Force two-norm initial, final = 0.149769 8.44481e-06 Force max component initial, final = 0.136611 4.6037e-06 Final line search alpha, max atom move = 1 4.6037e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1699 | 6.1699 | 6.1699 | 0.0 | 86.87 Neigh | 0.081861 | 0.081861 | 0.081861 | 0.0 | 1.15 Comm | 0.26081 | 0.26081 | 0.26081 | 0.0 | 3.67 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.589 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419787 -484.98944 -484.98944 -34.784606 107.5036 -22.583382 -189.27403 -484.98944 0 419800 -484.9895 -484.9895 -2.6290699 21.501958 -12.366281 -17.022887 -484.9895 0 419900 -484.98952 -484.98952 -0.31127214 -0.17739878 -0.04755375 -0.70886389 -484.98952 0 420000 -484.98952 -484.98952 -1.3014894 -1.2460828 -1.6724271 -0.98595826 -484.98952 0 420100 -484.98952 -484.98952 -0.033293527 0.081211324 -0.068802294 -0.11228961 -484.98952 0 420200 -484.98952 -484.98952 0.0022716008 -0.019634695 0.010260737 0.016188761 -484.98952 0 420249 -484.98952 -484.98952 -0.0021920323 0.00014085973 0.0025737949 -0.0092907515 -484.98952 0 Loop time of 9.16967 on 1 procs for 462 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 = -484.989437216 -484.989519994 -484.989519994 Force two-norm initial, final = 0.182175 8.41001e-06 Force max component initial, final = 0.150669 7.39589e-06 Final line search alpha, max atom move = 1 7.39589e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2118 | 8.2118 | 8.2118 | 0.0 | 89.55 Neigh | 0.18397 | 0.18397 | 0.18397 | 0.0 | 2.01 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 2.06 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.5835 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 420249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420249 -485.03599 -485.03599 -89.013239 273.63274 -65.74134 -474.93111 -485.03599 0 420300 -485.03644 -485.03644 13.823497 -8.8229817 7.8556406 42.437832 -485.03644 0 420400 -485.03646 -485.03646 -0.50979218 -1.8852222 -2.3251607 2.6810064 -485.03646 0 420500 -485.03646 -485.03646 -1.5788195 0.22658278 -1.9513207 -3.0117205 -485.03646 0 420600 -485.03646 -485.03646 -0.35147061 -0.44297547 -0.56419621 -0.047240171 -485.03646 0 420700 -485.03646 -485.03646 0.97398646 1.7472238 0.3184196 0.85631596 -485.03646 0 420778 -485.03646 -485.03646 0.065063191 0.036635295 0.024605311 0.13394897 -485.03646 0 Loop time of 10.6427 on 1 procs for 529 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 = -485.035988897 -485.036463987 -485.036463987 Force two-norm initial, final = 0.457809 0.000123791 Force max component initial, final = 0.378052 0.00010663 Final line search alpha, max atom move = 1 0.00010663 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.418 | 9.418 | 9.418 | 0.0 | 88.49 Neigh | 0.24521 | 0.24521 | 0.24521 | 0.0 | 2.30 Comm | 0.31843 | 0.31843 | 0.31843 | 0.0 | 2.99 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 Other | | 0.6597 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 420778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420778 -485.10984 -485.10984 -167.62114 389.14111 -103.3529 -788.65164 -485.10984 0 420800 -485.11092 -485.11092 -6.1615716 -17.584514 6.6519158 -7.5521167 -485.11092 0 420900 -485.11105 -485.11105 -3.7581378 -4.0825663 5.7227874 -12.914635 -485.11105 0 421000 -485.11105 -485.11105 0.7441206 0.26112922 -0.29035515 2.2615877 -485.11105 0 421100 -485.11105 -485.11105 -0.0048102273 0.33078873 0.015029335 -0.36024875 -485.11105 0 421200 -485.11105 -485.11105 -0.0063901513 -0.017524941 -0.031791208 0.030145695 -485.11105 0 421300 -485.11105 -485.11105 -2.2601702e-05 -9.6069975e-07 -4.2822747e-05 -2.4021659e-05 -485.11105 0 421400 -485.11105 -485.11105 -2.9632625e-09 -7.4365201e-09 -3.547525e-09 2.0942577e-09 -485.11105 0 421404 -485.11105 -485.11105 -2.5346725e-09 6.4737069e-10 6.6541105e-09 -1.4905499e-08 -485.11105 0 Loop time of 12.4168 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.109838539 -485.111051935 -485.111051935 Force two-norm initial, final = 0.733208 1.80862e-11 Force max component initial, final = 0.627737 1.18649e-11 Final line search alpha, max atom move = 1 1.18649e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 87.23 Neigh | 0.42331 | 0.42331 | 0.42331 | 0.0 | 3.41 Comm | 0.37603 | 0.37603 | 0.37603 | 0.0 | 3.03 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.01 Other | | 0.785 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 421404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421404 -485.20846 -485.20846 -219.07835 519.15823 -137.01287 -1039.3804 -485.20846 0 421500 -485.21059 -485.21059 -13.246455 -28.467117 -30.108774 18.836526 -485.21059 0 421600 -485.2106 -485.2106 1.1751369 0.52713458 1.1323574 1.8659187 -485.2106 0 421700 -485.2106 -485.2106 -0.95577943 -1.243808 -1.2616145 -0.36191586 -485.2106 0 421800 -485.2106 -485.2106 0.039192453 -0.0067905185 0.016519365 0.10784851 -485.2106 0 421900 -485.2106 -485.2106 0.00045201128 -0.0088245517 -0.0086294585 0.018810044 -485.2106 0 421911 -485.2106 -485.2106 0.0056373977 0.021547577 0.0022527063 -0.0068880897 -485.2106 0 Loop time of 10.0696 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 = -485.208462288 -485.210599276 -485.210599276 Force two-norm initial, final = 0.968626 1.82509e-05 Force max component initial, final = 0.827211 1.71436e-05 Final line search alpha, max atom move = 1 1.71436e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8879 | 8.8879 | 8.8879 | 0.0 | 88.26 Neigh | 0.33623 | 0.33623 | 0.33623 | 0.0 | 3.34 Comm | 0.3006 | 0.3006 | 0.3006 | 0.0 | 2.99 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.5435 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 421911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421911 -485.32804 -485.32804 -253.02116 640.14249 -163.10501 -1236.1009 -485.32804 0 422000 -485.3311 -485.3311 5.9564594 6.8916201 8.7141641 2.2635939 -485.3311 0 422100 -485.33114 -485.33114 1.4236049 -0.78445872 3.7099207 1.3453526 -485.33114 0 422200 -485.33114 -485.33114 0.26401632 0.11416129 0.11159724 0.56629043 -485.33114 0 422300 -485.33114 -485.33114 0.024678853 0.04269603 0.016521877 0.014818652 -485.33114 0 422400 -485.33114 -485.33114 -0.0046338204 -0.0098208521 -0.0045180647 0.00043745561 -485.33114 0 422500 -485.33114 -485.33114 0.00022877566 0.00020708654 0.00017513148 0.00030410894 -485.33114 0 422600 -485.33114 -485.33114 -8.1139092e-06 9.9210007e-05 -1.2894918e-05 -0.00011065682 -485.33114 0 422676 -485.33114 -485.33114 -1.2992843e-07 -1.1378706e-07 -3.2731397e-07 5.1315735e-08 -485.33114 0 Loop time of 15.2437 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.328041003 -485.33114338 -485.33114338 Force two-norm initial, final = 1.16043 7.9852e-10 Force max component initial, final = 0.983625 2.60439e-10 Final line search alpha, max atom move = 1 2.60439e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.29 | 13.29 | 13.29 | 0.0 | 87.18 Neigh | 0.64481 | 0.64481 | 0.64481 | 0.0 | 4.23 Comm | 0.32393 | 0.32393 | 0.32393 | 0.0 | 2.13 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.9829 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 422676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422676 -485.46334 -485.46334 -287.59527 715.98698 -190.42834 -1388.3444 -485.46334 0 422700 -485.46683 -485.46683 0.14562439 -17.038845 -19.551712 37.027429 -485.46683 0 422800 -485.4673 -485.4673 -18.177917 -20.939872 -35.228312 1.6344327 -485.4673 0 422900 -485.46731 -485.46731 -0.093412431 0.95989643 -3.1634967 1.923363 -485.46731 0 423000 -485.46731 -485.46731 1.6568367 2.5489312 1.2783964 1.1431825 -485.46731 0 423100 -485.46731 -485.46731 0.015241605 -0.048779697 0.042207522 0.05229699 -485.46731 0 423200 -485.46731 -485.46731 0.0012801878 -0.0026730827 0.017093666 -0.01058002 -485.46731 0 423300 -485.46731 -485.46731 -0.01541988 -0.015785014 -0.016492828 -0.013981799 -485.46731 0 423400 -485.46731 -485.46731 -5.2972303e-06 0.00060792291 -0.00064677755 2.2962945e-05 -485.46731 0 423448 -485.46731 -485.46731 -1.0905309e-05 -2.0132737e-05 -7.6713954e-07 -1.1816051e-05 -485.46731 0 Loop time of 15.6715 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.463340565 -485.467309495 -485.467309495 Force two-norm initial, final = 1.3026 1.00125e-07 Force max component initial, final = 1.10458 1.96617e-08 Final line search alpha, max atom move = 1 1.96617e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.456 | 13.456 | 13.456 | 0.0 | 85.86 Neigh | 0.85481 | 0.85481 | 0.85481 | 0.0 | 5.45 Comm | 0.40014 | 0.40014 | 0.40014 | 0.0 | 2.55 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022094 | 0.022094 | 0.022094 | 0.0 | 0.14 Other | | 0.9379 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 104 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 : 423448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423448 -485.60721 -485.60721 -290.37206 755.42942 -189.88507 -1436.6605 -485.60721 0 423500 -485.61148 -485.61148 14.069683 -21.529803 36.290107 27.448745 -485.61148 0 423600 -485.61162 -485.61162 2.8190806 6.989356 0.09216032 1.3757253 -485.61162 0 423700 -485.61162 -485.61162 2.3440229 5.0946095 -3.106338 5.0437973 -485.61162 0 423800 -485.61162 -485.61162 0.18511683 0.032392155 0.54848112 -0.025522787 -485.61162 0 423900 -485.61162 -485.61162 -0.014924496 -0.00090307032 -0.016984379 -0.02688604 -485.61162 0 424000 -485.61162 -485.61162 -0.00030799387 -0.00043943707 -0.0002817106 -0.00020283393 -485.61162 0 424100 -485.61162 -485.61162 1.3179975e-06 3.8599438e-06 -6.6103744e-06 6.704423e-06 -485.61162 0 424178 -485.61162 -485.61162 -2.1402373e-07 -4.6634224e-07 -4.0357951e-08 -1.3537101e-07 -485.61162 0 Loop time of 14.8202 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.607214355 -485.611620776 -485.611620776 Force two-norm initial, final = 1.35379 6.5184e-10 Force max component initial, final = 1.14279 3.70772e-10 Final line search alpha, max atom move = 1 3.70772e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.532 | 12.532 | 12.532 | 0.0 | 84.56 Neigh | 0.78397 | 0.78397 | 0.78397 | 0.0 | 5.29 Comm | 0.47439 | 0.47439 | 0.47439 | 0.0 | 3.20 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.01 Other | | 1.028 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424178 -485.75006 -485.75006 -305.48713 730.13924 -204.43309 -1442.1676 -485.75006 0 424200 -485.7539 -485.7539 -37.789114 239.62185 -132.75042 -220.23878 -485.7539 0 424300 -485.75447 -485.75447 -0.22417114 -3.2710217 0.070291432 2.5282168 -485.75447 0 424400 -485.75447 -485.75447 1.3868775 -0.36088654 -1.7353552 6.2568741 -485.75447 0 424500 -485.75447 -485.75447 0.17944776 0.12918116 -0.053507128 0.46266926 -485.75447 0 424600 -485.75447 -485.75447 -0.25611927 -0.40054277 -0.26425228 -0.10356275 -485.75447 0 424700 -485.75447 -485.75447 -0.0041126831 0.00083863962 -0.0061027556 -0.0070739332 -485.75447 0 424800 -485.75447 -485.75447 -4.8119119e-05 2.2880644e-06 -0.00012604075 -2.0604675e-05 -485.75447 0 424900 -485.75447 -485.75447 4.35145e-07 7.5004235e-07 5.4676226e-07 8.6303904e-09 -485.75447 0 424982 -485.75447 -485.75447 3.2543616e-09 -8.591763e-09 7.4301294e-10 1.7611835e-08 -485.75447 0 Loop time of 15.9419 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.75006453 -485.754470005 -485.754470005 Force two-norm initial, final = 1.34861 1.66572e-11 Force max component initial, final = 1.14694 1.40088e-11 Final line search alpha, max atom move = 1 1.40088e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 87.71 Neigh | 0.58028 | 0.58028 | 0.58028 | 0.0 | 3.64 Comm | 0.31739 | 0.31739 | 0.31739 | 0.0 | 1.99 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 1.06 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 424982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424982 -485.88089 -485.88089 -298.38553 644.05051 -211.41618 -1327.7909 -485.88089 0 425000 -485.88398 -485.88398 34.858545 30.584599 71.37999 2.6110465 -485.88398 0 425100 -485.88459 -485.88459 -30.225219 -20.207666 -24.929049 -45.53894 -485.88459 0 425200 -485.88463 -485.88463 -4.7197087 -2.4943559 -2.3628301 -9.30194 -485.88463 0 425300 -485.88463 -485.88463 -0.69908265 -0.044841628 -2.4108147 0.35840837 -485.88463 0 425400 -485.88463 -485.88463 0.088244495 -0.25373058 0.093443406 0.42502065 -485.88463 0 425500 -485.88463 -485.88463 0.010753688 0.044500078 -0.0044189815 -0.0078200318 -485.88463 0 425600 -485.88463 -485.88463 0.17275115 0.16332249 0.24304979 0.11188116 -485.88463 0 425700 -485.88463 -485.88463 0.0039563307 0.033412968 -0.038072703 0.016528727 -485.88463 0 425800 -485.88463 -485.88463 0.00043620172 0.00053548604 0.00034117982 0.00043193929 -485.88463 0 425900 -485.88463 -485.88463 4.9034823e-09 3.1580061e-08 -1.896105e-09 -1.4973509e-08 -485.88463 0 426000 -485.88463 -485.88463 3.4004247e-09 -6.6937221e-10 2.4390765e-09 8.4315698e-09 -485.88463 0 426012 -485.88463 -485.88463 2.3457989e-09 -1.8763907e-09 3.6350291e-09 5.2787584e-09 -485.88463 0 Loop time of 21.0607 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.880891742 -485.884631135 -485.884631135 Force two-norm initial, final = 1.23369 8.93807e-12 Force max component initial, final = 1.05577 4.19795e-12 Final line search alpha, max atom move = 1 4.19795e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.976 | 17.976 | 17.976 | 0.0 | 85.35 Neigh | 1.2916 | 1.2916 | 1.2916 | 0.0 | 6.13 Comm | 0.41744 | 0.41744 | 0.41744 | 0.0 | 1.98 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.01 Other | | 1.373 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 426012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426012 -485.98762 -485.98762 -235.62469 514.51957 -175.87769 -1045.5159 -485.98762 0 426100 -485.99008 -485.99008 18.089368 25.07194 14.832618 14.363547 -485.99008 0 426200 -485.9901 -485.9901 -2.7712235 -7.0506568 1.2516635 -2.5146771 -485.9901 0 426300 -485.9901 -485.9901 -1.4120669 -2.1397668 -2.9160255 0.81959161 -485.9901 0 426400 -485.9901 -485.9901 0.011347178 0.051141633 0.021286777 -0.038386877 -485.9901 0 426500 -485.9901 -485.9901 0.0041354577 0.0067007634 0.00068422333 0.0050213864 -485.9901 0 426600 -485.9901 -485.9901 0.0012046708 0.0013123049 0.00058986362 0.0017118438 -485.9901 0 426700 -485.9901 -485.9901 1.0880602e-06 2.8595297e-06 2.6348594e-06 -2.2302084e-06 -485.9901 0 426800 -485.9901 -485.9901 4.3425188e-08 6.5884334e-08 1.2849044e-08 5.1542186e-08 -485.9901 0 426857 -485.9901 -485.9901 -3.7232086e-09 -2.6645258e-09 -1.6669936e-09 -6.8381065e-09 -485.9901 0 Loop time of 16.8126 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 = -485.987624585 -485.990103672 -485.990103672 Force two-norm initial, final = 0.977226 1.41824e-11 Force max component initial, final = 0.831169 5.43687e-12 Final line search alpha, max atom move = 1 5.43687e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.001 | 15.001 | 15.001 | 0.0 | 89.23 Neigh | 0.43622 | 0.43622 | 0.43622 | 0.0 | 2.59 Comm | 0.41059 | 0.41059 | 0.41059 | 0.0 | 2.44 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.038581 | 0.038581 | 0.038581 | 0.0 | 0.23 Other | | 0.9258 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 426857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426857 -486.05872 -486.05872 -139.2484 380.79992 -121.94708 -676.59803 -486.05872 0 426900 -486.05973 -486.05973 22.801104 11.76107 24.779387 31.862854 -486.05973 0 427000 -486.05979 -486.05979 2.1460289 1.7069088 3.4957808 1.2353972 -486.05979 0 427100 -486.05979 -486.05979 -0.11916716 0.27084912 -0.14246061 -0.48588998 -486.05979 0 427200 -486.05979 -486.05979 0.31086734 -0.14331869 1.327025 -0.25110427 -486.05979 0 427300 -486.05979 -486.05979 0.048538094 0.0053554982 0.058238467 0.082020318 -486.05979 0 427400 -486.05979 -486.05979 0.0014531339 -0.0019465008 0.0069788485 -0.00067294597 -486.05979 0 427491 -486.05979 -486.05979 -0.004007917 -0.0096033841 -0.0014553482 -0.00096501856 -486.05979 0 Loop time of 12.7103 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.058715041 -486.059794516 -486.059794516 Force two-norm initial, final = 0.651562 7.88548e-06 Force max component initial, final = 0.537804 7.63141e-06 Final line search alpha, max atom move = 1 7.63141e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.008 | 11.008 | 11.008 | 0.0 | 86.61 Neigh | 0.46622 | 0.46622 | 0.46622 | 0.0 | 3.67 Comm | 0.349 | 0.349 | 0.349 | 0.0 | 2.75 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.17 Other | | 0.8645 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 57 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 : 427491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427491 -486.08525 -486.08525 -58.20231 139.52311 -67.539005 -246.59103 -486.08525 0 427500 -486.08537 -486.08537 -91.613413 -39.413146 -129.52613 -105.90096 -486.08537 0 427600 -486.08542 -486.08542 1.9894431 9.111576 3.3424487 -6.4856954 -486.08542 0 427700 -486.08542 -486.08542 -1.3819296 -0.46830637 -1.3361397 -2.3413427 -486.08542 0 427800 -486.08542 -486.08542 -0.46527783 -0.96235018 -0.52271456 0.08923127 -486.08542 0 427900 -486.08543 -486.08543 0.25080474 -0.097090694 0.095674042 0.75383088 -486.08543 0 428000 -486.08543 -486.08543 0.022186203 -0.019846488 0.036811914 0.049593182 -486.08543 0 428100 -486.08543 -486.08543 0.0010334014 0.0028446823 -0.0007839599 0.0010394818 -486.08543 0 428200 -486.08543 -486.08543 -4.8807736e-08 -9.5760731e-05 -0.00016968963 0.00026530394 -486.08543 0 428300 -486.08543 -486.08543 -4.8153079e-08 -8.0499846e-08 -2.0278175e-07 1.3882236e-07 -486.08543 0 428400 -486.08543 -486.08543 -6.4346581e-09 -9.174976e-09 -1.4923908e-08 4.79491e-09 -486.08543 0 428407 -486.08543 -486.08543 2.3667499e-09 1.1139713e-09 2.2538515e-09 3.7324268e-09 -486.08543 0 Loop time of 17.9269 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.085248358 -486.085425308 -486.085425308 Force two-norm initial, final = 0.243549 5.66254e-12 Force max component initial, final = 0.195989 2.9666e-12 Final line search alpha, max atom move = 1 2.9666e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.016 | 16.016 | 16.016 | 0.0 | 89.34 Neigh | 0.20277 | 0.20277 | 0.20277 | 0.0 | 1.13 Comm | 0.47499 | 0.47499 | 0.47499 | 0.0 | 2.65 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022445 | 0.022445 | 0.022445 | 0.0 | 0.13 Other | | 1.21 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 428407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428407 -486.06318 -486.06318 52.746093 -71.416128 7.9720954 221.68231 -486.06318 0 428500 -486.06332 -486.06332 2.7330456 4.9780056 1.2169159 2.0042154 -486.06332 0 428600 -486.06333 -486.06333 -0.88941223 -3.0928084 -1.0496978 1.4742695 -486.06333 0 428700 -486.06333 -486.06333 -0.072124926 -0.1331762 -0.048757123 -0.034441455 -486.06333 0 428800 -486.06333 -486.06333 0.004359891 0.005508686 0.0037932543 0.0037777329 -486.06333 0 428900 -486.06333 -486.06333 2.8255061e-05 -1.313816e-05 2.5649204e-05 7.225414e-05 -486.06333 0 428985 -486.06333 -486.06333 -3.4936737e-08 1.5546898e-09 -2.8494423e-08 -7.7870479e-08 -486.06333 0 Loop time of 11.3018 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.063177356 -486.063326875 -486.063326875 Force two-norm initial, final = 0.19826 9.798e-11 Force max component initial, final = 0.176186 6.18873e-11 Final line search alpha, max atom move = 1 6.18873e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.145 | 10.145 | 10.145 | 0.0 | 89.77 Neigh | 0.25878 | 0.25878 | 0.25878 | 0.0 | 2.29 Comm | 0.26389 | 0.26389 | 0.26389 | 0.0 | 2.33 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.01 Other | | 0.6324 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 428985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428985 -485.99505 -485.99505 155.89309 -286.26561 69.565473 684.3794 -485.99505 0 429000 -485.9959 -485.9959 -30.296038 -25.886958 -11.939217 -53.061939 -485.9959 0 429100 -485.9961 -485.9961 -10.711462 -14.701603 -13.031813 -4.4009689 -485.9961 0 429200 -485.9961 -485.9961 -0.0015734823 -0.26416147 0.16728122 0.092159812 -485.9961 0 429300 -485.9961 -485.9961 0.0088782605 0.032993371 0.0011803999 -0.0075389898 -485.9961 0 429314 -485.9961 -485.9961 0.021987534 0.0063238065 0.057392658 0.0022461369 -485.9961 0 Loop time of 6.66984 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.995047144 -485.996098562 -485.996098562 Force two-norm initial, final = 0.621005 4.71866e-05 Force max component initial, final = 0.543939 4.56169e-05 Final line search alpha, max atom move = 1 4.56169e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6213 | 5.6213 | 5.6213 | 0.0 | 84.28 Neigh | 0.38927 | 0.38927 | 0.38927 | 0.0 | 5.84 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 2.16 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.01 Other | | 0.5144 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 429314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429314 -485.88867 -485.88867 237.82026 -481.77185 104.67947 1090.5532 -485.88867 0 429400 -485.89118 -485.89118 -8.0370915 -9.3414076 -6.0987391 -8.6711279 -485.89118 0 429500 -485.89119 -485.89119 -0.055680649 -0.80480499 -5.0054373 5.6432003 -485.89119 0 429600 -485.89119 -485.89119 -0.39775398 1.3014135 -1.0734789 -1.4211965 -485.89119 0 429700 -485.89119 -485.89119 -0.18332097 0.74885584 -0.04446177 -1.254357 -485.89119 0 429800 -485.89119 -485.89119 0.0013975146 0.020382649 -0.014692376 -0.0014977294 -485.89119 0 429900 -485.89119 -485.89119 2.3583749e-05 5.2887124e-05 1.0552986e-05 7.3111364e-06 -485.89119 0 430000 -485.89119 -485.89119 1.2939503e-07 5.2833777e-08 1.007253e-07 2.3462603e-07 -485.89119 0 430098 -485.89119 -485.89119 -2.8780908e-09 4.3289018e-09 -4.4189188e-09 -8.5442553e-09 -485.89119 0 Loop time of 15.6663 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.888673038 -485.891189376 -485.891189376 Force two-norm initial, final = 0.994532 2.41211e-11 Force max component initial, final = 0.866841 6.79064e-12 Final line search alpha, max atom move = 1 6.79064e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.799 | 13.799 | 13.799 | 0.0 | 88.08 Neigh | 0.52878 | 0.52878 | 0.52878 | 0.0 | 3.38 Comm | 0.34162 | 0.34162 | 0.34162 | 0.0 | 2.18 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.14 Other | | 0.9741 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 430098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430098 -485.75567 -485.75567 273.24645 -669.15383 136.54769 1352.3455 -485.75567 0 430100 -485.75607 -485.75607 281.79853 504.23995 302.57111 38.584533 -485.75607 0 430200 -485.7595 -485.7595 5.0273065 3.0841042 4.6411106 7.3567047 -485.7595 0 430300 -485.75952 -485.75952 0.11070988 -0.76743044 1.7504088 -0.65084871 -485.75952 0 430400 -485.75952 -485.75952 -0.62622809 -0.52385753 -0.34689474 -1.007932 -485.75952 0 430500 -485.75952 -485.75952 0.015851798 0.048268048 0.04821949 -0.048932143 -485.75952 0 430557 -485.75952 -485.75952 -0.011552781 -0.010689718 0.014382758 -0.038351384 -485.75952 0 Loop time of 9.50096 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.755674702 -485.759523369 -485.759523369 Force two-norm initial, final = 1.25819 4.81326e-05 Force max component initial, final = 1.07509 3.04835e-05 Final line search alpha, max atom move = 1 3.04835e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0959 | 8.0959 | 8.0959 | 0.0 | 85.21 Neigh | 0.694 | 0.694 | 0.694 | 0.0 | 7.30 Comm | 0.19926 | 0.19926 | 0.19926 | 0.0 | 2.10 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.01 Other | | 0.5105 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 77 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 : 430557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430557 -485.60845 -485.60845 303.67725 -770.61449 159.16747 1522.4788 -485.60845 0 430600 -485.61297 -485.61297 -43.095122 -75.62951 -5.4292698 -48.226588 -485.61297 0 430700 -485.6132 -485.6132 -2.9519405 1.7779351 9.7347417 -20.368498 -485.6132 0 430800 -485.61321 -485.61321 0.49317801 0.098932568 1.2192508 0.16135066 -485.61321 0 430900 -485.61321 -485.61321 -0.067417888 -0.015264631 -0.12026274 -0.066726293 -485.61321 0 431000 -485.61321 -485.61321 -0.02920639 -0.026384446 -0.035274764 -0.025959961 -485.61321 0 431100 -485.61321 -485.61321 8.9632653e-05 -0.00010724818 3.3031279e-05 0.00034311486 -485.61321 0 431200 -485.61321 -485.61321 -2.41978e-06 -3.0469838e-05 3.7295554e-05 -1.4085056e-05 -485.61321 0 431300 -485.61321 -485.61321 -2.0616237e-07 -2.372643e-07 -2.3210105e-07 -1.4912176e-07 -485.61321 0 431400 -485.61321 -485.61321 2.7898995e-08 2.8055731e-08 -4.7712394e-09 6.0412493e-08 -485.61321 0 431471 -485.61321 -485.61321 4.3833992e-09 3.2362014e-09 1.9304265e-09 7.9835696e-09 -485.61321 0 Loop time of 18.1309 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.608454697 -485.613205532 -485.613205532 Force two-norm initial, final = 1.42204 7.6682e-12 Force max component initial, final = 1.21054 6.34673e-12 Final line search alpha, max atom move = 1 6.34673e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.699 | 15.699 | 15.699 | 0.0 | 86.59 Neigh | 0.59903 | 0.59903 | 0.59903 | 0.0 | 3.30 Comm | 0.3678 | 0.3678 | 0.3678 | 0.0 | 2.03 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.01 Other | | 1.463 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 431471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431471 -485.45849 -485.45849 318.42861 -789.35431 168.39247 1576.2477 -485.45849 0 431500 -485.46308 -485.46308 13.145554 14.473628 13.796344 11.16669 -485.46308 0 431600 -485.46344 -485.46344 5.0458157 -14.625748 33.83121 -4.0680146 -485.46344 0 431700 -485.46344 -485.46344 -2.8614372 -4.8263339 -0.076832811 -3.681145 -485.46344 0 431800 -485.46344 -485.46344 0.0090401618 -1.5498087 -0.60009025 2.1770195 -485.46344 0 431900 -485.46344 -485.46344 0.16786836 0.31564041 0.024858576 0.16310608 -485.46344 0 431979 -485.46344 -485.46344 -0.018075029 0.044867012 0.003947275 -0.10303937 -485.46344 0 Loop time of 10.4814 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.45849457 -485.463441727 -485.463441727 Force two-norm initial, final = 1.46892 9.01875e-05 Force max component initial, final = 1.25353 8.19301e-05 Final line search alpha, max atom move = 1 8.19301e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8774 | 8.8774 | 8.8774 | 0.0 | 84.70 Neigh | 0.6792 | 0.6792 | 0.6792 | 0.0 | 6.48 Comm | 0.289 | 0.289 | 0.289 | 0.0 | 2.76 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.037797 | 0.037797 | 0.037797 | 0.0 | 0.36 Other | | 0.5978 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431979 -485.31556 -485.31556 311.02753 -766.54578 191.00468 1508.6237 -485.31556 0 432000 -485.31946 -485.31946 199.67402 54.717923 327.94932 216.35483 -485.31946 0 432100 -485.32005 -485.32005 8.9451367 3.3985037 13.257168 10.179738 -485.32005 0 432200 -485.32006 -485.32006 -2.4117047 -3.9663865 -6.0905528 2.8218253 -485.32006 0 432300 -485.32006 -485.32006 0.19726193 0.86483596 0.16918575 -0.44223592 -485.32006 0 432400 -485.32006 -485.32006 0.13716601 -0.34991298 0.79089874 -0.029487747 -485.32006 0 432500 -485.32006 -485.32006 -0.0033529086 -0.0015853279 -0.0028815182 -0.0055918798 -485.32006 0 432600 -485.32006 -485.32006 -0.00069115788 -0.002586586 -0.0003752805 0.00088839283 -485.32006 0 432700 -485.32006 -485.32006 -9.7758887e-07 9.1283613e-07 -4.6769772e-06 8.3137441e-07 -485.32006 0 432800 -485.32006 -485.32006 9.8428725e-10 -7.0144715e-10 9.6635152e-10 2.6879574e-09 -485.32006 0 432900 -485.32006 -485.32006 2.5675802e-08 2.9950435e-08 3.4640504e-08 1.2436467e-08 -485.32006 0 432902 -485.32006 -485.32006 -8.6113506e-10 -5.7331381e-09 -9.049401e-09 1.2199134e-08 -485.32006 0 Loop time of 18.3464 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.315558688 -485.320056259 -485.320056259 Force two-norm initial, final = 1.4125 1.69026e-11 Force max component initial, final = 1.2 9.70215e-12 Final line search alpha, max atom move = 1 9.70215e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.277 | 16.277 | 16.277 | 0.0 | 88.72 Neigh | 0.59949 | 0.59949 | 0.59949 | 0.0 | 3.27 Comm | 0.48766 | 0.48766 | 0.48766 | 0.0 | 2.66 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 0.01 Other | | 0.9795 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 432902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432902 -485.18743 -485.18743 284.95248 -690.99147 161.25261 1384.5963 -485.18743 0 433000 -485.19109 -485.19109 9.0151987 18.740588 -22.381656 30.686664 -485.19109 0 433100 -485.19111 -485.19111 4.0517579 6.2701336 3.0786086 2.8065316 -485.19111 0 433200 -485.19111 -485.19111 -0.23252044 -1.483359 0.24094171 0.54485594 -485.19111 0 433300 -485.19111 -485.19111 -0.060892533 -0.64711044 0.15185717 0.31257567 -485.19111 0 433400 -485.19111 -485.19111 -0.00039790663 0.001572276 0.0013724003 -0.0041383961 -485.19111 0 433500 -485.19111 -485.19111 -0.00019761367 -0.0015229558 -0.00016017337 0.0010902882 -485.19111 0 433600 -485.19111 -485.19111 -0.0001009028 0.00036602057 -0.00031263457 -0.00035609439 -485.19111 0 433700 -485.19111 -485.19111 2.7902787e-09 4.7210517e-09 7.0670009e-09 -3.4172166e-09 -485.19111 0 433800 -485.19111 -485.19111 1.5370757e-08 7.0122373e-09 1.953498e-08 1.9565054e-08 -485.19111 0 433802 -485.19111 -485.19111 -1.8165922e-09 -9.9545709e-10 -6.1313034e-09 1.676984e-09 -485.19111 0 Loop time of 17.8163 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.187431954 -485.191109432 -485.191109432 Force two-norm initial, final = 1.28921 6.40284e-12 Force max component initial, final = 1.10157 4.8784e-12 Final line search alpha, max atom move = 1 4.8784e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.837 | 15.837 | 15.837 | 0.0 | 88.89 Neigh | 0.43523 | 0.43523 | 0.43523 | 0.0 | 2.44 Comm | 0.35865 | 0.35865 | 0.35865 | 0.0 | 2.01 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0020368 | 0.0020368 | 0.0020368 | 0.0 | 0.01 Other | | 1.183 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 433802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433802 -485.08001 -485.08001 248.5797 -583.99023 152.32715 1177.4022 -485.08001 0 433900 -485.08261 -485.08261 -0.913049 13.17526 5.4869795 -21.401387 -485.08261 0 434000 -485.08262 -485.08262 -3.3262789 -5.1626956 -4.4479017 -0.36823943 -485.08262 0 434100 -485.08262 -485.08262 0.56178391 2.5197941 -1.8891517 1.0547093 -485.08262 0 434200 -485.08262 -485.08262 0.083417634 -0.18586815 -0.18690622 0.62302727 -485.08262 0 434300 -485.08262 -485.08262 -0.0068398976 -0.0065361382 -0.0046340562 -0.0093494984 -485.08262 0 434400 -485.08262 -485.08262 -0.00018330036 -0.00019425565 -0.00027662559 -7.9019831e-05 -485.08262 0 434484 -485.08262 -485.08262 -1.9932944e-07 -6.4589613e-07 7.7755619e-07 -7.2964836e-07 -485.08262 0 Loop time of 13.5588 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.080009974 -485.08261996 -485.08261996 Force two-norm initial, final = 1.09572 1.09071e-09 Force max component initial, final = 0.936906 6.18783e-10 Final line search alpha, max atom move = 1 6.18783e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 85.79 Neigh | 0.4928 | 0.4928 | 0.4928 | 0.0 | 3.63 Comm | 0.31669 | 0.31669 | 0.31669 | 0.0 | 2.34 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.16 Other | | 1.095 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 434484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434484 -484.99744 -484.99744 197.39367 -442.39376 107.79181 926.78295 -484.99744 0 434500 -484.9988 -484.9988 -107.59905 -38.343935 -224.79391 -59.659315 -484.9988 0 434600 -484.99902 -484.99902 -8.7818082 -10.132747 -10.627811 -5.5848666 -484.99902 0 434700 -484.99903 -484.99903 1.8323853 0.0005970936 1.8925807 3.603978 -484.99903 0 434800 -484.99903 -484.99903 0.45806335 1.8544599 0.24473057 -0.72500039 -484.99903 0 434900 -484.99903 -484.99903 -0.0025329733 -0.0021496478 -0.0067748515 0.0013255794 -484.99903 0 435000 -484.99903 -484.99903 -0.0010162106 -0.005800589 0.0018398379 0.00091211942 -484.99903 0 435100 -484.99903 -484.99903 -3.45381e-05 -2.7028622e-05 -3.7881605e-05 -3.8704073e-05 -484.99903 0 435200 -484.99903 -484.99903 -5.0842774e-08 -5.143257e-07 5.9997172e-07 -2.3817434e-07 -484.99903 0 435300 -484.99903 -484.99903 -7.2324196e-09 -1.4996239e-08 6.4437687e-09 -1.3144788e-08 -484.99903 0 435322 -484.99903 -484.99903 -1.024776e-08 1.5009317e-08 -3.3627198e-08 -1.2125401e-08 -484.99903 0 Loop time of 16.4185 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.997443181 -484.999026424 -484.999026424 Force two-norm initial, final = 0.854595 3.29664e-11 Force max component initial, final = 0.737604 2.67651e-11 Final line search alpha, max atom move = 1 2.67651e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.755 | 14.755 | 14.755 | 0.0 | 89.87 Neigh | 0.35639 | 0.35639 | 0.35639 | 0.0 | 2.17 Comm | 0.38102 | 0.38102 | 0.38102 | 0.0 | 2.32 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.022255 | 0.022255 | 0.022255 | 0.0 | 0.14 Other | | 0.9039 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435322 -484.9422 -484.9422 136.56657 -289.01732 70.416042 628.30098 -484.9422 0 435400 -484.94291 -484.94291 -0.69902001 6.5783041 -7.6018286 -1.0735355 -484.94291 0 435500 -484.94292 -484.94292 0.44236654 0.47987782 1.8811496 -1.0339278 -484.94292 0 435600 -484.94292 -484.94292 -0.08254104 -0.14994344 -0.099439903 0.001760222 -484.94292 0 435700 -484.94292 -484.94292 0.0040574074 -0.011655139 0.015783344 0.0080440172 -484.94292 0 435800 -484.94292 -484.94292 1.3235734e-07 -4.2673508e-07 5.6976883e-07 2.5403827e-07 -484.94292 0 435900 -484.94292 -484.94292 5.5710401e-08 -1.6466559e-08 2.2945005e-08 1.6065276e-07 -484.94292 0 435969 -484.94292 -484.94292 7.6316205e-09 2.0215339e-08 1.6310507e-09 1.048472e-09 -484.94292 0 Loop time of 12.7164 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.942198878 -484.94292031 -484.94292031 Force two-norm initial, final = 0.57543 1.85685e-11 Force max component initial, final = 0.500119 1.6094e-11 Final line search alpha, max atom move = 1 1.6094e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 88.14 Neigh | 0.32819 | 0.32819 | 0.32819 | 0.0 | 2.58 Comm | 0.30869 | 0.30869 | 0.30869 | 0.0 | 2.43 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.869 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 435969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435969 -484.91589 -484.91589 67.704207 -145.73189 39.215016 309.62949 -484.91589 0 436000 -484.91606 -484.91606 14.484104 -2.8096981 31.023589 15.238421 -484.91606 0 436100 -484.91607 -484.91607 -0.19232814 -1.9778627 -2.9374933 4.3383716 -484.91607 0 436200 -484.91608 -484.91608 -0.072936261 -0.084891879 -0.24917794 0.11526104 -484.91608 0 436300 -484.91608 -484.91608 0.00021570679 0.0027221712 -0.00067585011 -0.0013992007 -484.91608 0 436400 -484.91608 -484.91608 -5.131498e-07 -1.5195644e-05 4.8505227e-06 8.8056715e-06 -484.91608 0 436500 -484.91608 -484.91608 4.7996627e-09 -5.9253744e-09 2.0429602e-08 -1.0523985e-10 -484.91608 0 436510 -484.91608 -484.91608 2.501697e-08 2.653331e-08 2.4001142e-08 2.4516459e-08 -484.91608 0 Loop time of 10.4934 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.91589207 -484.916075167 -484.916075167 Force two-norm initial, final = 0.285154 3.68835e-11 Force max component initial, final = 0.246484 2.1124e-11 Final line search alpha, max atom move = 1 2.1124e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3958 | 9.3958 | 9.3958 | 0.0 | 89.54 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 1.55 Comm | 0.34632 | 0.34632 | 0.34632 | 0.0 | 3.30 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.5876 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436510 -484.91935 -484.91935 5.2050185 34.251643 -4.9446394 -13.691948 -484.91935 0 436600 -484.91936 -484.91936 -0.019217824 -0.1168549 0.13076823 -0.071566806 -484.91936 0 436700 -484.91936 -484.91936 -0.014786744 0.0068398336 -0.031083445 -0.020116622 -484.91936 0 436800 -484.91936 -484.91936 0.00080966259 0.0018933553 0.0018519027 -0.0013162702 -484.91936 0 436900 -484.91936 -484.91936 -8.5679984e-07 -1.8846914e-05 1.9340958e-05 -3.0644434e-06 -484.91936 0 437000 -484.91936 -484.91936 -4.5134197e-09 -4.6970348e-09 -1.728301e-09 -7.1149232e-09 -484.91936 0 437100 -484.91936 -484.91936 -3.5488523e-09 -6.2503715e-10 -5.2729631e-09 -4.7485567e-09 -484.91936 0 437113 -484.91936 -484.91936 -9.259179e-09 1.2362761e-08 -1.7798405e-08 -2.2341892e-08 -484.91936 0 Loop time of 11.5034 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.919347767 -484.919361517 -484.919361517 Force two-norm initial, final = 0.0378831 2.49642e-11 Force max component initial, final = 0.0272677 1.77864e-11 Final line search alpha, max atom move = 1 1.77864e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 92.48 Neigh | 0.04741 | 0.04741 | 0.04741 | 0.0 | 0.41 Comm | 0.21526 | 0.21526 | 0.21526 | 0.0 | 1.87 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.01 Other | | 0.6004 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 437113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437113 -484.95229 -484.95229 -63.82338 192.08762 -38.010954 -345.5468 -484.95229 0 437200 -484.95254 -484.95254 -0.40553453 -2.6646592 0.1032673 1.3447883 -484.95254 0 437300 -484.95254 -484.95254 0.96881649 1.1482875 0.43390307 1.3242589 -484.95254 0 437400 -484.95254 -484.95254 0.050204043 -0.15606592 -0.04966079 0.35633884 -484.95254 0 437500 -484.95254 -484.95254 -0.040913137 -0.094396068 0.11821102 -0.14655436 -484.95254 0 437600 -484.95254 -484.95254 -0.018144567 -0.048010744 0.025218922 -0.031641878 -484.95254 0 437700 -484.95254 -484.95254 -0.0037354019 -0.003325976 -0.003230701 -0.0046495287 -484.95254 0 437800 -484.95254 -484.95254 -0.00045632648 0.00026907818 -0.0031541942 0.0015161366 -484.95254 0 437900 -484.95254 -484.95254 3.5898727e-07 -5.8988216e-07 1.4156264e-06 2.5121756e-07 -484.95254 0 438000 -484.95254 -484.95254 1.2837543e-08 7.1047302e-09 -2.54425e-09 3.395215e-08 -484.95254 0 438087 -484.95254 -484.95254 -4.8901769e-09 -2.3607408e-09 -2.3038972e-10 -1.20794e-08 -484.95254 0 Loop time of 18.7147 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 = -484.952291586 -484.952539535 -484.952539535 Force two-norm initial, final = 0.329508 1.20401e-11 Force max component initial, final = 0.27509 9.61669e-12 Final line search alpha, max atom move = 1 9.61669e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 87.63 Neigh | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.81 Comm | 0.57212 | 0.57212 | 0.57212 | 0.0 | 3.06 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0021226 | 0.0021226 | 0.0021226 | 0.0 | 0.01 Other | | 1.588 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438087 -485.01375 -485.01375 -125.49211 341.2225 -75.470309 -642.22853 -485.01375 0 438100 -485.01442 -485.01442 -28.637706 9.6209007 -114.56548 19.031463 -485.01442 0 438200 -485.01458 -485.01458 -5.3048811 -42.310784 10.067955 16.328185 -485.01458 0 438300 -485.01458 -485.01458 -2.5406222 -1.5237418 -5.5140531 -0.58407176 -485.01458 0 438400 -485.01458 -485.01458 -0.60240693 -1.1180417 -1.0057752 0.31659603 -485.01458 0 438494 -485.01458 -485.01458 -0.00017499176 3.6062346e-05 -0.00028459155 -0.00027644609 -485.01458 0 Loop time of 8.3229 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.013753718 -485.014581692 -485.014581692 Force two-norm initial, final = 0.605932 1.13543e-06 Force max component initial, final = 0.511254 2.26775e-07 Final line search alpha, max atom move = 1 2.26775e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1384 | 7.1384 | 7.1384 | 0.0 | 85.77 Neigh | 0.55122 | 0.55122 | 0.55122 | 0.0 | 6.62 Comm | 0.21007 | 0.21007 | 0.21007 | 0.0 | 2.52 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.01 Other | | 0.4221 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 438494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438494 -485.10181 -485.10181 -197.95985 451.13415 -106.81436 -938.19934 -485.10181 0 438500 -485.10296 -485.10296 -104.57308 -199.56232 -88.76909 -25.387828 -485.10296 0 438600 -485.10351 -485.10351 -1.4773083 17.360392 -40.446989 18.654672 -485.10351 0 438700 -485.10352 -485.10352 -0.15470577 -0.84571253 0.30062315 0.080972079 -485.10352 0 438800 -485.10353 -485.10353 0.44433854 -0.49226868 0.36536481 1.4599195 -485.10353 0 438900 -485.10353 -485.10353 -0.019770265 -0.026472903 -0.014026884 -0.018811008 -485.10353 0 439000 -485.10353 -485.10353 -0.0013115252 0.0017486327 -0.00096956234 -0.004713646 -485.10353 0 439100 -485.10353 -485.10353 -1.0206767e-06 1.0843426e-05 -2.5043085e-06 -1.1401148e-05 -485.10353 0 439200 -485.10353 -485.10353 -9.6149256e-07 -9.3720096e-07 -9.096803e-07 -1.0375964e-06 -485.10353 0 439300 -485.10353 -485.10353 -3.2178973e-11 5.824132e-09 -3.3175896e-09 -2.6030793e-09 -485.10353 0 439371 -485.10353 -485.10353 -3.1125838e-10 -1.7025012e-09 1.4897304e-09 -7.2100436e-10 -485.10353 0 Loop time of 17.5567 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.101810392 -485.103525325 -485.103525325 Force two-norm initial, final = 0.866899 3.60767e-12 Force max component initial, final = 0.746797 1.3548e-12 Final line search alpha, max atom move = 1 1.3548e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 84.99 Neigh | 0.93375 | 0.93375 | 0.93375 | 0.0 | 5.32 Comm | 0.51326 | 0.51326 | 0.51326 | 0.0 | 2.92 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0019467 | 0.0019467 | 0.0019467 | 0.0 | 0.01 Other | | 1.186 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439371 -485.21347 -485.21347 -246.2356 568.16749 -133.56283 -1173.3115 -485.21347 0 439400 -485.21596 -485.21596 -14.665158 -4.8378722 -8.7013542 -30.456248 -485.21596 0 439500 -485.2162 -485.2162 -2.6067286 -1.9000668 -3.8059057 -2.1142134 -485.2162 0 439600 -485.2162 -485.2162 0.42351629 0.11297437 0.23380746 0.92376706 -485.2162 0 439700 -485.2162 -485.2162 0.036670251 0.065089467 0.055002464 -0.010081178 -485.2162 0 439800 -485.2162 -485.2162 -0.0026483573 -0.0027886719 -0.0030593669 -0.002097033 -485.2162 0 439900 -485.2162 -485.2162 -5.2885942e-08 -1.1716131e-08 -9.677478e-08 -5.0166916e-08 -485.2162 0 440000 -485.2162 -485.2162 -2.2788008e-08 -6.7345811e-09 -7.0417631e-09 -5.4587679e-08 -485.2162 0 440100 -485.2162 -485.2162 -1.7415181e-09 -2.8763924e-08 8.8583462e-09 1.4681024e-08 -485.2162 0 440133 -485.2162 -485.2162 -1.0253732e-08 -1.4406697e-08 9.3356145e-09 -2.5690114e-08 -485.2162 0 Loop time of 15.0173 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 = -485.213470947 -485.216199823 -485.216199823 Force two-norm initial, final = 1.08567 2.6149e-11 Force max component initial, final = 0.933813 2.04482e-11 Final line search alpha, max atom move = 1 2.04482e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.509 | 12.509 | 12.509 | 0.0 | 83.30 Neigh | 0.54354 | 0.54354 | 0.54354 | 0.0 | 3.62 Comm | 0.55984 | 0.55984 | 0.55984 | 0.0 | 3.73 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.01 Other | | 1.403 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 440133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440133 -485.34442 -485.34442 -268.15592 678.94821 -141.06486 -1342.3511 -485.34442 0 440200 -485.34803 -485.34803 21.737377 -45.371954 37.362152 73.221934 -485.34803 0 440300 -485.34811 -485.34811 0.57796957 -0.42655169 3.9238638 -1.7634034 -485.34811 0 440400 -485.34811 -485.34811 2.1800159 2.089063 1.1208563 3.3301284 -485.34811 0 440500 -485.34811 -485.34811 0.019241013 0.0060918903 -0.025899391 0.077530541 -485.34811 0 440600 -485.34811 -485.34811 -0.006211994 -0.0067540247 -0.0065459127 -0.0053360445 -485.34811 0 440700 -485.34811 -485.34811 -0.0005152332 -0.00047969287 -0.00055091482 -0.00051509192 -485.34811 0 440800 -485.34811 -485.34811 -1.9541169e-05 1.2955618e-05 -4.0837085e-05 -3.0742041e-05 -485.34811 0 440900 -485.34811 -485.34811 3.0752815e-06 3.2940144e-06 3.4244828e-06 2.5073473e-06 -485.34811 0 441000 -485.34811 -485.34811 -3.8211934e-08 -5.3502131e-08 -5.6826478e-08 -4.3071928e-09 -485.34811 0 441100 -485.34811 -485.34811 -1.8689328e-08 -7.7858483e-09 2.9550625e-08 -7.7832761e-08 -485.34811 0 441105 -485.34811 -485.34811 8.5119728e-09 9.3788097e-09 1.2453327e-08 3.7037813e-09 -485.34811 0 Loop time of 19.0468 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.344423716 -485.348108435 -485.348108435 Force two-norm initial, final = 1.252 1.81246e-11 Force max component initial, final = 1.06816 9.90877e-12 Final line search alpha, max atom move = 1 9.90877e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 87.67 Neigh | 0.61123 | 0.61123 | 0.61123 | 0.0 | 3.21 Comm | 0.42989 | 0.42989 | 0.42989 | 0.0 | 2.26 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.01 Other | | 1.304 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 441105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441105 -485.48874 -485.48874 -313.95565 711.90412 -172.97586 -1480.7952 -485.48874 0 441200 -485.49318 -485.49318 50.702816 100.33063 40.71256 11.06526 -485.49318 0 441300 -485.49324 -485.49324 -4.0258146 -0.13786618 -5.2807531 -6.6588246 -485.49324 0 441400 -485.49324 -485.49324 -3.272319 -4.5157278 -5.3916643 0.090434937 -485.49324 0 441500 -485.49324 -485.49324 0.24610443 0.26420246 0.067378147 0.40673269 -485.49324 0 441600 -485.49324 -485.49324 0.00092614234 0.0026659389 0.00082137537 -0.00070888727 -485.49324 0 441700 -485.49324 -485.49324 -0.00029790618 -0.00042222157 -0.00018446896 -0.00028702802 -485.49324 0 441799 -485.49324 -485.49324 -1.2800938e-05 -1.6864292e-05 -6.9061482e-06 -1.4632373e-05 -485.49324 0 Loop time of 13.8608 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 = -485.488744607 -485.493243077 -485.493243077 Force two-norm initial, final = 1.36889 2.14166e-08 Force max component initial, final = 1.17811 1.34108e-08 Final line search alpha, max atom move = 1 1.34108e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 87.56 Neigh | 0.57682 | 0.57682 | 0.57682 | 0.0 | 4.16 Comm | 0.25386 | 0.25386 | 0.25386 | 0.0 | 1.83 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.01 Other | | 0.8914 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 441799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441799 -485.63832 -485.63832 -333.60735 720.35657 -183.79903 -1537.3796 -485.63832 0 441800 -485.63872 -485.63872 242.26679 342.66268 108.11081 276.02689 -485.63872 0 441900 -485.64314 -485.64314 10.278332 20.303444 0.44212138 10.089431 -485.64314 0 442000 -485.64318 -485.64318 -0.81875134 -2.6661323 2.6263904 -2.4165121 -485.64318 0 442100 -485.64318 -485.64318 -1.0415947 -0.25055805 -2.9051074 0.030881274 -485.64318 0 442200 -485.64318 -485.64318 0.046776628 0.097533469 -0.031796831 0.074593247 -485.64318 0 442300 -485.64318 -485.64318 0.00023883385 0.00044887045 0.00018803698 7.9594125e-05 -485.64318 0 442400 -485.64318 -485.64318 -0.00023182829 -0.00036936131 -0.00012071857 -0.00020540501 -485.64318 0 442500 -485.64318 -485.64318 -7.0757553e-06 5.9225106e-07 -2.8161192e-06 -1.9003398e-05 -485.64318 0 442536 -485.64318 -485.64318 2.3418452e-07 -4.8605102e-08 -2.9778863e-06 3.7290449e-06 -485.64318 0 Loop time of 14.8074 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.638322286 -485.643181966 -485.643181966 Force two-norm initial, final = 1.41419 4.07496e-09 Force max component initial, final = 1.22287 2.96664e-09 Final line search alpha, max atom move = 1 2.96664e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 86.43 Neigh | 0.79074 | 0.79074 | 0.79074 | 0.0 | 5.34 Comm | 0.32 | 0.32 | 0.32 | 0.0 | 2.16 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.01 Other | | 0.8962 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 442536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442536 -485.78304 -485.78304 -299.74554 716.5439 -170.28669 -1445.4938 -485.78304 0 442600 -485.78738 -485.78738 7.8787303 -28.888042 12.771274 39.752959 -485.78738 0 442700 -485.78752 -485.78752 0.84131478 1.4303366 -2.9209447 4.0145524 -485.78752 0 442800 -485.78752 -485.78752 0.30825324 0.72278175 -1.1497659 1.3517438 -485.78752 0 442900 -485.78752 -485.78752 0.21572184 0.25382376 0.13964192 0.25369985 -485.78752 0 443000 -485.78752 -485.78752 0.074069581 -0.43005359 0.45015526 0.20210707 -485.78752 0 443100 -485.78752 -485.78752 0.0020996225 0.0085824901 -0.0060348332 0.0037512107 -485.78752 0 443200 -485.78752 -485.78752 0.00024899176 -0.00065403838 0.00089505026 0.00050596339 -485.78752 0 443300 -485.78752 -485.78752 8.6261868e-08 5.4093883e-07 5.1713136e-07 -7.9928458e-07 -485.78752 0 443400 -485.78752 -485.78752 2.8350116e-08 4.2965064e-08 -2.0059672e-09 4.409125e-08 -485.78752 0 443415 -485.78752 -485.78752 6.167011e-09 1.0798412e-08 2.1866545e-09 5.5159664e-09 -485.78752 0 Loop time of 17.1877 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.78303647 -485.787520312 -485.787520312 Force two-norm initial, final = 1.34417 1.54613e-11 Force max component initial, final = 1.14953 8.58319e-12 Final line search alpha, max atom move = 1 8.58319e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.134 | 15.134 | 15.134 | 0.0 | 88.05 Neigh | 0.55005 | 0.55005 | 0.55005 | 0.0 | 3.20 Comm | 0.40869 | 0.40869 | 0.40869 | 0.0 | 2.38 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.13 Other | | 1.072 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 443415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443415 -485.91128 -485.91128 -280.41828 574.44981 -152.28636 -1263.4183 -485.91128 0 443500 -485.91474 -485.91474 -93.984949 -48.480892 -154.75253 -78.721426 -485.91474 0 443600 -485.91478 -485.91478 1.4526541 1.9466915 2.0798475 0.33142346 -485.91478 0 443700 -485.91478 -485.91478 -0.28564102 0.53939356 0.67997951 -2.0762961 -485.91478 0 443800 -485.91478 -485.91478 0.011981337 0.072861689 0.092307634 -0.12922531 -485.91478 0 443900 -485.91478 -485.91478 0.020524173 0.033650124 -0.0024078498 0.030330245 -485.91478 0 444000 -485.91478 -485.91478 -0.00059556664 -0.007594422 0.003932686 0.0018750361 -485.91478 0 444005 -485.91478 -485.91478 -0.011838661 -0.024850262 0.0043592382 -0.01502496 -485.91478 0 Loop time of 12.1245 on 1 procs for 590 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 = -485.911275348 -485.91477901 -485.91477901 Force two-norm initial, final = 1.15911 2.37864e-05 Force max component initial, final = 1.00453 1.97497e-05 Final line search alpha, max atom move = 1 1.97497e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.721 | 10.721 | 10.721 | 0.0 | 88.42 Neigh | 0.58438 | 0.58438 | 0.58438 | 0.0 | 4.82 Comm | 0.38158 | 0.38158 | 0.38158 | 0.0 | 3.15 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.01 Other | | 0.4361 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 444005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444005 -486.01078 -486.01078 -221.10084 440.51505 -117.15169 -986.66588 -486.01078 0 444100 -486.0129 -486.0129 -0.97131649 2.9198119 -4.3071833 -1.5265781 -486.0129 0 444200 -486.01293 -486.01293 -2.8867501 -11.251559 -1.155532 3.7468405 -486.01293 0 444300 -486.01293 -486.01293 0.21074681 0.39749297 0.22351011 0.011237342 -486.01293 0 444400 -486.01293 -486.01293 0.0038111508 0.0088775513 2.1055821e-05 0.0025348452 -486.01293 0 444500 -486.01293 -486.01293 2.6557686e-05 -0.00016185064 0.00010949299 0.00013203071 -486.01293 0 444600 -486.01293 -486.01293 8.915917e-06 1.9112959e-05 -2.0044379e-06 9.6392303e-06 -486.01293 0 444700 -486.01293 -486.01293 3.3469957e-08 -3.2817702e-08 -3.3155811e-08 1.6638338e-07 -486.01293 0 444800 -486.01293 -486.01293 -2.5388998e-09 -6.7900577e-08 3.3877357e-08 2.640652e-08 -486.01293 0 444894 -486.01293 -486.01293 4.0981709e-09 9.6333237e-09 1.2385174e-08 -9.7239847e-09 -486.01293 0 Loop time of 17.6902 on 1 procs for 889 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 = -486.01078088 -486.012927165 -486.012927165 Force two-norm initial, final = 0.902044 1.55913e-11 Force max component initial, final = 0.784352 9.84509e-12 Final line search alpha, max atom move = 1 9.84509e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.686 | 15.686 | 15.686 | 0.0 | 88.67 Neigh | 0.56081 | 0.56081 | 0.56081 | 0.0 | 3.17 Comm | 0.41443 | 0.41443 | 0.41443 | 0.0 | 2.34 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.10 Other | | 1.01 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 62 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 : 444894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444894 -486.07097 -486.07097 -133.92973 239.81391 -64.649455 -576.95365 -486.07097 0 444900 -486.07147 -486.07147 -59.173004 -121.97371 -75.212509 19.667209 -486.07147 0 445000 -486.07174 -486.07174 -13.819404 -10.65315 -6.7237217 -24.081342 -486.07174 0 445100 -486.07175 -486.07175 0.31472371 0.57721569 -1.7779046 2.1448601 -486.07175 0 445200 -486.07175 -486.07175 0.41767769 0.10190316 -0.26466809 1.415798 -486.07175 0 445300 -486.07175 -486.07175 -0.010777845 0.014168337 -0.020542728 -0.025959146 -486.07175 0 445400 -486.07175 -486.07175 -0.00022468154 -0.00036911846 -7.1198974e-05 -0.0002337272 -486.07175 0 445500 -486.07175 -486.07175 -2.1928509e-08 -1.7899861e-07 -1.1717687e-07 2.3038995e-07 -486.07175 0 445594 -486.07175 -486.07175 4.6695211e-09 4.7385679e-10 -4.3041292e-09 1.7838836e-08 -486.07175 0 Loop time of 13.7979 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.070968444 -486.071750771 -486.071750771 Force two-norm initial, final = 0.523744 1.58556e-11 Force max component initial, final = 0.458587 1.41801e-11 Final line search alpha, max atom move = 1 1.41801e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.098 | 12.098 | 12.098 | 0.0 | 87.68 Neigh | 0.53659 | 0.53659 | 0.53659 | 0.0 | 3.89 Comm | 0.32249 | 0.32249 | 0.32249 | 0.0 | 2.34 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.01 Other | | 0.8385 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 445594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445594 -486.0844 -486.0844 -23.792932 34.519358 11.401946 -117.3001 -486.0844 0 445600 -486.08444 -486.08444 -19.398272 -25.11882 -45.517947 12.44195 -486.08444 0 445700 -486.08447 -486.08447 -4.0617361 -5.4487822 -6.9577303 0.22130428 -486.08447 0 445800 -486.08447 -486.08447 -3.6503972 -2.8309421 -3.1478375 -4.9724119 -486.08447 0 445900 -486.08447 -486.08447 -0.23353742 -0.90847907 -0.76927649 0.97714328 -486.08447 0 446000 -486.08447 -486.08447 -0.075402692 -1.4007022 0.1391429 1.0353512 -486.08447 0 446100 -486.08447 -486.08447 0.048144947 -0.01192464 0.092772382 0.063587098 -486.08447 0 446200 -486.08447 -486.08447 0.00056047742 -0.0011715029 0.010727753 -0.0078748174 -486.08447 0 446300 -486.08447 -486.08447 8.8023834e-06 8.9533927e-06 9.186571e-06 8.2671864e-06 -486.08447 0 446400 -486.08447 -486.08447 -1.0508881e-08 1.3374791e-08 -3.9481575e-08 -5.4198592e-09 -486.08447 0 446448 -486.08447 -486.08447 -7.4326692e-09 2.9997064e-08 -3.3200149e-08 -1.9094923e-08 -486.08447 0 Loop time of 16.3202 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.084400101 -486.084469024 -486.084469024 Force two-norm initial, final = 0.108848 4.04305e-11 Force max component initial, final = 0.0932277 2.63864e-11 Final line search alpha, max atom move = 1 2.63864e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.83 | 14.83 | 14.83 | 0.0 | 90.87 Neigh | 0.051577 | 0.051577 | 0.051577 | 0.0 | 0.32 Comm | 0.41877 | 0.41877 | 0.41877 | 0.0 | 2.57 Output | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.13 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.01 Other | | 0.9975 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446448 -486.04937 -486.04937 91.315331 -164.29025 81.541921 356.69432 -486.04937 0 446500 -486.04968 -486.04968 20.058255 9.789067 34.854211 15.531487 -486.04968 0 446600 -486.04969 -486.04969 -1.5268811 -4.4008214 0.55261036 -0.73243217 -486.04969 0 446700 -486.04969 -486.04969 -1.2216141 0.30979566 -2.2673029 -1.7073351 -486.04969 0 446800 -486.04969 -486.04969 -1.2441606 -0.79001898 -1.931284 -1.0111789 -486.04969 0 446900 -486.04969 -486.04969 0.22672202 0.2651282 0.29418573 0.12085214 -486.04969 0 447000 -486.04969 -486.04969 0.00602208 0.0066551577 0.0082097322 0.0032013499 -486.04969 0 447100 -486.04969 -486.04969 0.00011616871 -8.4409932e-05 0.00040424125 2.8674811e-05 -486.04969 0 447200 -486.04969 -486.04969 4.7412892e-07 1.232905e-06 1.8926634e-06 -1.7031816e-06 -486.04969 0 447300 -486.04969 -486.04969 6.7571735e-08 1.0517179e-07 4.6163243e-08 5.1380167e-08 -486.04969 0 447351 -486.04969 -486.04969 -1.2085716e-09 -8.0305371e-10 -9.8496708e-09 7.0270096e-09 -486.04969 0 Loop time of 16.9614 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.049370417 -486.049691085 -486.049691085 Force two-norm initial, final = 0.334755 1.0217e-11 Force max component initial, final = 0.283489 7.82827e-12 Final line search alpha, max atom move = 1 7.82827e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.447 | 15.447 | 15.447 | 0.0 | 91.07 Neigh | 0.26486 | 0.26486 | 0.26486 | 0.0 | 1.56 Comm | 0.35459 | 0.35459 | 0.35459 | 0.0 | 2.09 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.01 Other | | 0.8922 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 447351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447351 -485.97067 -485.97067 174.15365 -406.23424 137.52586 791.16932 -485.97067 0 447400 -485.97202 -485.97202 -44.928855 -13.184333 -29.486054 -92.116177 -485.97202 0 447500 -485.97206 -485.97206 0.11769233 -0.29680587 3.4902178 -2.840335 -485.97206 0 447600 -485.97206 -485.97206 -0.43917695 -0.78672371 -0.91862323 0.38781608 -485.97206 0 447700 -485.97206 -485.97206 0.039634767 -0.0089229892 -0.13026249 0.25808978 -485.97206 0 447800 -485.97206 -485.97206 0.024625407 0.037933746 0.0044466814 0.031495795 -485.97206 0 447900 -485.97206 -485.97206 0.00028091453 0.00015979678 0.00057265815 0.00011028867 -485.97206 0 448000 -485.97206 -485.97206 5.2052217e-07 4.208553e-06 -3.6108923e-06 9.6390575e-07 -485.97206 0 448004 -485.97206 -485.97206 8.9739394e-07 5.9458882e-06 -7.2743984e-06 4.020692e-06 -485.97206 0 Loop time of 12.9062 on 1 procs for 653 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 = -485.970670043 -485.972061881 -485.972061881 Force two-norm initial, final = 0.746808 8.19693e-09 Force max component initial, final = 0.628829 5.78186e-09 Final line search alpha, max atom move = 1 5.78186e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.391 | 11.391 | 11.391 | 0.0 | 88.26 Neigh | 0.39788 | 0.39788 | 0.39788 | 0.0 | 3.08 Comm | 0.35157 | 0.35157 | 0.35157 | 0.0 | 2.72 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.034095 | 0.034095 | 0.034095 | 0.0 | 0.26 Other | | 0.7318 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 448004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448004 -485.85779 -485.85779 256.38297 -575.29584 182.4782 1161.9665 -485.85779 0 448100 -485.86062 -485.86062 -17.740419 -28.540374 -37.266442 12.585558 -485.86062 0 448200 -485.86063 -485.86063 -0.79040582 -0.79409649 -1.2220951 -0.35502591 -485.86063 0 448300 -485.86063 -485.86063 0.7038482 0.69325429 0.32547981 1.0928105 -485.86063 0 448400 -485.86063 -485.86063 0.0099456616 0.036631384 0.01037103 -0.01716543 -485.86063 0 448500 -485.86063 -485.86063 0.00039463852 -7.2036593e-05 0.004455533 -0.0031995808 -485.86063 0 448600 -485.86063 -485.86063 8.2592456e-07 7.494991e-07 3.3022271e-06 -1.5739526e-06 -485.86063 0 448700 -485.86063 -485.86063 2.6837533e-06 2.1270935e-07 5.347866e-06 2.4906846e-06 -485.86063 0 448800 -485.86063 -485.86063 -2.112179e-08 -5.157274e-08 -4.0471007e-09 -7.7455285e-09 -485.86063 0 448805 -485.86063 -485.86063 -1.319712e-10 1.0491177e-09 -7.5927924e-10 -6.8575206e-10 -485.86063 0 Loop time of 15.5993 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.85778515 -485.860627056 -485.860627056 Force two-norm initial, final = 1.08556 7.64945e-12 Force max component initial, final = 0.923636 2.26559e-12 Final line search alpha, max atom move = 1 2.26559e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.505 | 13.505 | 13.505 | 0.0 | 86.57 Neigh | 0.54127 | 0.54127 | 0.54127 | 0.0 | 3.47 Comm | 0.38714 | 0.38714 | 0.38714 | 0.0 | 2.48 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 1.164 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448805 -485.72297 -485.72297 265.98306 -759.87261 196.98783 1360.834 -485.72297 0 448900 -485.72693 -485.72693 9.6565406 11.557481 5.64325 11.768891 -485.72693 0 449000 -485.72695 -485.72695 -0.14911697 -1.8489317 0.24154673 1.160034 -485.72695 0 449100 -485.72695 -485.72695 -0.067962947 0.41669784 0.33039468 -0.95098136 -485.72695 0 449200 -485.72695 -485.72695 -0.00024815654 0.013284847 -0.0095058482 -0.0045234685 -485.72695 0 449300 -485.72695 -485.72695 9.0155683e-05 4.5723606e-05 1.3270135e-05 0.00021147331 -485.72695 0 449400 -485.72695 -485.72695 8.7291021e-08 2.4062478e-07 5.7640358e-07 -5.551553e-07 -485.72695 0 449487 -485.72695 -485.72695 -7.2586512e-09 -1.3613143e-08 -6.8714305e-09 -1.29138e-09 -485.72695 0 Loop time of 13.3987 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.722972731 -485.72694928 -485.72694928 Force two-norm initial, final = 1.30241 1.2769e-11 Force max component initial, final = 1.08188 1.08277e-11 Final line search alpha, max atom move = 1 1.08277e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 89.60 Neigh | 0.35276 | 0.35276 | 0.35276 | 0.0 | 2.63 Comm | 0.25093 | 0.25093 | 0.25093 | 0.0 | 1.87 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.017786 | 0.017786 | 0.017786 | 0.0 | 0.13 Other | | 0.7718 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 449487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449487 -485.64247 -485.64247 179.6563 9.0222147 -330.06194 860.00863 -485.64247 0 449500 -485.64369 -485.64369 25.817281 -30.558253 46.935866 61.07423 -485.64369 0 449600 -485.64394 -485.64394 -27.756369 -30.482269 -10.604573 -42.182266 -485.64394 0 449700 -485.64395 -485.64395 1.4365741 1.9531982 -1.6683242 4.0248484 -485.64395 0 449800 -485.64395 -485.64395 0.016343337 0.15021987 -0.12592713 0.024737278 -485.64395 0 449900 -485.64395 -485.64395 0.0017080487 0.012364203 0.0098902611 -0.017130317 -485.64395 0 449965 -485.64395 -485.64395 -3.2081221e-06 -7.358723e-06 -6.5498727e-07 -1.6106561e-06 -485.64395 0 Loop time of 9.79472 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.642465771 -485.643948052 -485.643948052 Force two-norm initial, final = 0.766552 7.78149e-09 Force max component initial, final = 0.683832 5.85185e-09 Final line search alpha, max atom move = 1 5.85185e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1351 | 8.1351 | 8.1351 | 0.0 | 83.06 Neigh | 0.70596 | 0.70596 | 0.70596 | 0.0 | 7.21 Comm | 0.24233 | 0.24233 | 0.24233 | 0.0 | 2.47 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.01 Other | | 0.71 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449965 -485.48383 -485.48383 320.86195 -792.90606 142.66098 1612.8309 -485.48383 0 450000 -485.48878 -485.48878 -20.642212 172.97587 -268.63928 33.736772 -485.48878 0 450100 -485.48909 -485.48909 0.46425755 -3.0220862 -0.1686537 4.5835125 -485.48909 0 450200 -485.48909 -485.48909 0.1865418 0.94788512 -0.62700121 0.23874149 -485.48909 0 450300 -485.48909 -485.48909 0.24937702 -0.11726598 0.62523672 0.24016034 -485.48909 0 450400 -485.48909 -485.48909 -0.059163888 0.079118369 -0.24200056 -0.014609469 -485.48909 0 450500 -485.48909 -485.48909 -0.063100637 -0.60313292 0.35413629 0.059694723 -485.48909 0 450600 -485.48909 -485.48909 -0.067500219 -0.12883448 -0.019753078 -0.053913104 -485.48909 0 450640 -485.48909 -485.48909 -0.047051504 0.026612813 -0.10185943 -0.065907897 -485.48909 0 Loop time of 13.4338 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.483827296 -485.489090371 -485.489090371 Force two-norm initial, final = 1.49728 0.000111894 Force max component initial, final = 1.28258 8.10091e-05 Final line search alpha, max atom move = 1 8.10091e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.923 | 11.923 | 11.923 | 0.0 | 88.76 Neigh | 0.5674 | 0.5674 | 0.5674 | 0.0 | 4.22 Comm | 0.25588 | 0.25588 | 0.25588 | 0.0 | 1.90 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.01 Other | | 0.6854 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 450640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450640 -485.33235 -485.33235 341.27664 -766.99943 171.15555 1619.6738 -485.33235 0 450700 -485.33734 -485.33734 -5.7839317 170.80194 -76.193086 -111.96065 -485.33734 0 450800 -485.33745 -485.33745 -1.7051695 -3.0614046 -3.2947859 1.2406822 -485.33745 0 450900 -485.33746 -485.33746 -0.74147681 -1.303406 -1.841985 0.92096062 -485.33746 0 451000 -485.33746 -485.33746 -0.57308759 -0.46845354 -0.61455639 -0.63625285 -485.33746 0 451100 -485.33746 -485.33746 -0.04386588 0.029657343 -0.14376225 -0.017492734 -485.33746 0 451200 -485.33746 -485.33746 -0.081606445 -0.0088592108 -0.035824544 -0.20013558 -485.33746 0 451300 -485.33746 -485.33746 -0.070540238 -0.048827092 -0.11279392 -0.049999708 -485.33746 0 451400 -485.33746 -485.33746 -0.00025879671 -2.6761685e-05 -0.0005960909 -0.00015353756 -485.33746 0 451500 -485.33746 -485.33746 -6.0898151e-09 -4.190018e-06 5.5933431e-06 -1.4215946e-06 -485.33746 0 451549 -485.33746 -485.33746 -4.989063e-09 -1.093069e-09 -5.3493349e-11 -1.3820627e-08 -485.33746 0 Loop time of 17.7355 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.332353942 -485.337455833 -485.337455833 Force two-norm initial, final = 1.49366 2.64159e-11 Force max component initial, final = 1.28828 1.09913e-11 Final line search alpha, max atom move = 1 1.09913e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.837 | 15.837 | 15.837 | 0.0 | 89.29 Neigh | 0.48572 | 0.48572 | 0.48572 | 0.0 | 2.74 Comm | 0.36588 | 0.36588 | 0.36588 | 0.0 | 2.06 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.01 Other | | 1.045 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 451549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451549 -485.19342 -485.19342 288.58037 -741.70799 132.69921 1474.7499 -485.19342 0 451600 -485.19753 -485.19753 -216.07081 -99.442511 -274.8689 -273.90103 -485.19753 0 451700 -485.19767 -485.19767 -0.13208578 -2.9508262 -5.1712512 7.72582 -485.19767 0 451800 -485.19768 -485.19768 -3.4549024 -5.5455542 -2.1534477 -2.6657053 -485.19768 0 451900 -485.19768 -485.19768 0.10184632 -0.05255166 0.3081109 0.049979729 -485.19768 0 452000 -485.19768 -485.19768 -0.084065701 -0.14265749 -0.021457446 -0.088082167 -485.19768 0 452100 -485.19768 -485.19768 -0.093591238 -0.17122055 -0.074893011 -0.034660152 -485.19768 0 452200 -485.19768 -485.19768 0.0030939461 0.00054365942 -0.00038981394 0.0091279929 -485.19768 0 452300 -485.19768 -485.19768 0.00043362674 -8.4980666e-05 0.0010855018 0.00030035913 -485.19768 0 452400 -485.19768 -485.19768 7.5250604e-08 2.9920111e-08 1.3072593e-07 6.5105775e-08 -485.19768 0 452500 -485.19768 -485.19768 8.5563358e-10 -3.6782436e-09 7.1860558e-10 5.5265388e-09 -485.19768 0 452529 -485.19768 -485.19768 1.316035e-08 2.5675961e-08 2.0717592e-08 -6.9125035e-09 -485.19768 0 Loop time of 19.1543 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.193423658 -485.197675783 -485.197675783 Force two-norm initial, final = 1.37415 2.8225e-11 Force max component initial, final = 1.17327 2.04361e-11 Final line search alpha, max atom move = 1 2.04361e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.595 | 16.595 | 16.595 | 0.0 | 86.64 Neigh | 0.61325 | 0.61325 | 0.61325 | 0.0 | 3.20 Comm | 0.60114 | 0.60114 | 0.60114 | 0.0 | 3.14 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.10 Other | | 1.326 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 452529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452529 -485.07338 -485.07338 268.43331 -632.26399 127.14584 1310.4181 -485.07338 0 452600 -485.07658 -485.07658 -23.343712 -40.167908 -6.8001048 -23.063124 -485.07658 0 452700 -485.0766 -485.0766 4.2998904 5.7352949 9.6610874 -2.4967111 -485.0766 0 452800 -485.07661 -485.07661 -1.9576418 -1.0812003 -1.2872131 -3.504512 -485.07661 0 452900 -485.07661 -485.07661 -0.034020891 -0.14864517 -0.0091731807 0.055755678 -485.07661 0 453000 -485.07661 -485.07661 -0.0060857 0.089105225 -0.072087897 -0.035274428 -485.07661 0 453100 -485.07661 -485.07661 -6.5206487e-06 -7.7503631e-05 1.7523187e-05 4.0418498e-05 -485.07661 0 453200 -485.07661 -485.07661 -1.2346251e-05 -1.3172991e-05 -1.4397364e-05 -9.4683978e-06 -485.07661 0 453300 -485.07661 -485.07661 -2.7230176e-07 -1.1282029e-06 -3.0975857e-07 6.2105616e-07 -485.07661 0 453400 -485.07661 -485.07661 -1.8465047e-08 -2.2328525e-08 -4.0139796e-08 7.0731813e-09 -485.07661 0 453458 -485.07661 -485.07661 -2.5705913e-09 -3.5781718e-09 -2.2605117e-09 -1.8730903e-09 -485.07661 0 Loop time of 18.3291 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.073378899 -485.076605658 -485.076605658 Force two-norm initial, final = 1.21069 4.58423e-12 Force max component initial, final = 1.04274 2.84834e-12 Final line search alpha, max atom move = 1 2.84834e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.11 | 16.11 | 16.11 | 0.0 | 87.89 Neigh | 0.59458 | 0.59458 | 0.59458 | 0.0 | 3.24 Comm | 0.39902 | 0.39902 | 0.39902 | 0.0 | 2.18 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.12 Other | | 1.202 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 453458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453458 -484.97696 -484.97696 240.89227 -488.03332 115.03184 1095.6783 -484.97696 0 453500 -484.97904 -484.97904 40.503185 117.73316 -8.1235343 11.899933 -484.97904 0 453600 -484.97914 -484.97914 -1.0306093 -3.3487374 -0.024582715 0.28149215 -484.97914 0 453700 -484.97914 -484.97914 -1.2584863 -1.2687384 -0.66163606 -1.8450843 -484.97914 0 453800 -484.97914 -484.97914 -0.086248271 0.012958833 0.089944069 -0.36164772 -484.97914 0 453900 -484.97914 -484.97914 -0.0085527298 -0.012207217 -0.018087117 0.0046361445 -484.97914 0 454000 -484.97914 -484.97914 -0.0015542606 0.0071143222 -0.011541408 -0.00023569599 -484.97914 0 454100 -484.97914 -484.97914 -2.6993358e-05 2.5950076e-05 -0.00011676611 9.8359597e-06 -484.97914 0 454200 -484.97914 -484.97914 -5.588827e-06 -5.6461607e-06 -4.5828878e-06 -6.5374325e-06 -484.97914 0 454300 -484.97914 -484.97914 -4.8951311e-09 8.662492e-09 -1.7950776e-08 -5.3971088e-09 -484.97914 0 454323 -484.97914 -484.97914 -4.6993435e-08 -4.1163873e-08 -6.0762371e-08 -3.9054061e-08 -484.97914 0 Loop time of 17.0407 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.976964449 -484.979136788 -484.979136788 Force two-norm initial, final = 0.997481 6.91949e-11 Force max component initial, final = 0.872025 4.8364e-11 Final line search alpha, max atom move = 1 4.8364e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.991 | 14.991 | 14.991 | 0.0 | 87.97 Neigh | 0.50642 | 0.50642 | 0.50642 | 0.0 | 2.97 Comm | 0.43876 | 0.43876 | 0.43876 | 0.0 | 2.57 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.01 Other | | 1.102 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 454323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454323 -484.90733 -484.90733 156.96843 -371.65742 74.167741 768.39497 -484.90733 0 454400 -484.90843 -484.90843 4.9982824 8.0589761 33.07329 -26.137419 -484.90843 0 454500 -484.90844 -484.90844 1.1063824 0.28875726 1.9848104 1.0455795 -484.90844 0 454600 -484.90844 -484.90844 0.66230618 1.2527656 -1.4598848 2.1940377 -484.90844 0 454700 -484.90844 -484.90844 0.5489045 0.65029845 0.57449356 0.4219215 -484.90844 0 454755 -484.90844 -484.90844 -0.00076052214 0.0050792979 -0.011936785 0.004575921 -484.90844 0 Loop time of 8.47276 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.907328283 -484.908435949 -484.908435949 Force two-norm initial, final = 0.710189 2.33164e-05 Force max component initial, final = 0.61165 9.50242e-06 Final line search alpha, max atom move = 1 9.50242e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6352 | 7.6352 | 7.6352 | 0.0 | 90.11 Neigh | 0.25057 | 0.25057 | 0.25057 | 0.0 | 2.96 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 1.40 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.4674 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 454755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454755 -484.86631 -484.86631 108.79739 -206.71077 51.718027 481.38492 -484.86631 0 454800 -484.8667 -484.8667 -4.7727255 0.19559983 11.706206 -26.219983 -484.8667 0 454900 -484.86672 -484.86672 -1.486094 -2.7554508 -1.4547501 -0.24808101 -484.86672 0 455000 -484.86672 -484.86672 2.1930514 2.9782769 2.328309 1.2725684 -484.86672 0 455100 -484.86672 -484.86672 0.40516081 0.62871616 0.68722735 -0.1004611 -484.86672 0 455200 -484.86672 -484.86672 -0.070451099 -0.041278279 -0.083898085 -0.086176934 -484.86672 0 455300 -484.86672 -484.86672 0.0024548426 0.001082119 0.0097704005 -0.0034879918 -484.86672 0 455400 -484.86672 -484.86672 6.3780973e-05 0.00043157345 -0.00083548749 0.00059525696 -484.86672 0 455500 -484.86672 -484.86672 6.2253432e-07 -3.4999103e-06 -3.2304295e-06 8.5979428e-06 -484.86672 0 455510 -484.86672 -484.86672 4.5398806e-05 4.5492897e-05 4.6744492e-05 4.3959028e-05 -484.86672 0 Loop time of 14.6639 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.866305211 -484.866722235 -484.866722235 Force two-norm initial, final = 0.435833 6.28192e-08 Force max component initial, final = 0.383231 3.7215e-08 Final line search alpha, max atom move = 1 3.7215e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 89.61 Neigh | 0.24504 | 0.24504 | 0.24504 | 0.0 | 1.67 Comm | 0.42199 | 0.42199 | 0.42199 | 0.0 | 2.88 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.01 Other | | 0.8538 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 455510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455510 -484.85505 -484.85505 29.92344 -60.01285 4.5121154 145.27106 -484.85505 0 455600 -484.8551 -484.8551 -2.5344538 -2.1160263 -4.1077292 -1.3796058 -484.8551 0 455700 -484.8551 -484.8551 0.71564663 1.8536232 0.16421411 0.1291026 -484.8551 0 455800 -484.8551 -484.8551 0.10481584 0.070476909 0.019998791 0.22397181 -484.8551 0 455900 -484.8551 -484.8551 0.0016275474 -0.044702266 0.0042672528 0.045317655 -484.8551 0 456000 -484.8551 -484.8551 3.8898672e-06 -3.3140734e-06 7.2344223e-07 1.4260233e-05 -484.8551 0 456100 -484.8551 -484.8551 -1.9548136e-08 -1.4989303e-07 4.7575773e-08 4.3672845e-08 -484.8551 0 456191 -484.8551 -484.8551 -4.0800622e-08 -4.2732235e-08 -4.8358142e-08 -3.1311488e-08 -484.8551 0 Loop time of 13.1 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.855053599 -484.855099316 -484.855099316 Force two-norm initial, final = 0.131334 6.72546e-11 Force max component initial, final = 0.115659 3.85015e-11 Final line search alpha, max atom move = 1 3.85015e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 91.05 Neigh | 0.12395 | 0.12395 | 0.12395 | 0.0 | 0.95 Comm | 0.29158 | 0.29158 | 0.29158 | 0.0 | 2.23 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.01 Other | | 0.7555 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 456191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456191 -484.87382 -484.87382 -32.869516 116.04576 -14.125603 -200.52871 -484.87382 0 456200 -484.87388 -484.87388 -59.731373 -16.348151 -90.25907 -72.586897 -484.87388 0 456300 -484.87391 -484.87391 -1.5098304 -3.0174845 -3.787895 2.2758883 -484.87391 0 456400 -484.87391 -484.87391 0.68387125 -0.2743545 0.57931261 1.7466556 -484.87391 0 456500 -484.87391 -484.87391 0.84955682 0.93334653 0.61188975 1.0034342 -484.87391 0 456600 -484.87391 -484.87391 -0.0089491995 -0.00086545554 0.16655531 -0.19253746 -484.87391 0 456657 -484.87391 -484.87391 0.007622451 0.020755629 -0.00038903711 0.0025007611 -484.87391 0 Loop time of 9.19386 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.873816001 -484.873906492 -484.873906492 Force two-norm initial, final = 0.193048 1.67507e-05 Force max component initial, final = 0.159657 1.65242e-05 Final line search alpha, max atom move = 1 1.65242e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1735 | 8.1735 | 8.1735 | 0.0 | 88.90 Neigh | 0.28431 | 0.28431 | 0.28431 | 0.0 | 3.09 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 1.46 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.01 Other | | 0.6005 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 456657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456657 -484.92204 -484.92204 -93.310387 268.87386 -51.512636 -497.29239 -484.92204 0 456700 -484.92252 -484.92252 6.2474853 -2.3741619 -24.100806 45.217424 -484.92252 0 456800 -484.92255 -484.92255 2.5386568 5.112582 3.6767372 -1.1733488 -484.92255 0 456900 -484.92255 -484.92255 1.9548134 4.6748481 0.71938159 0.47021039 -484.92255 0 457000 -484.92255 -484.92255 0.081347542 -0.097886478 -0.57039111 0.91232022 -484.92255 0 457100 -484.92255 -484.92255 -0.048326354 -0.039805529 -0.048771084 -0.056402449 -484.92255 0 457200 -484.92255 -484.92255 -0.0003943872 -0.00095862431 -0.00079564523 0.00057110795 -484.92255 0 457217 -484.92255 -484.92255 1.0171405e-06 -8.3932829e-06 1.7745658e-06 9.6701385e-06 -484.92255 0 Loop time of 11.0402 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 = -484.922038549 -484.922548753 -484.922548753 Force two-norm initial, final = 0.471207 1.95894e-08 Force max component initial, final = 0.395923 7.69927e-09 Final line search alpha, max atom move = 1 7.69927e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8069 | 9.8069 | 9.8069 | 0.0 | 88.83 Neigh | 0.31451 | 0.31451 | 0.31451 | 0.0 | 2.85 Comm | 0.25133 | 0.25133 | 0.25133 | 0.0 | 2.28 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.01 Other | | 0.666 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 457217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457217 -484.99827 -484.99827 -173.62446 380.28945 -79.964215 -821.19862 -484.99827 0 457300 -484.99954 -484.99954 -6.8799704 1.4034098 -18.526124 -3.517197 -484.99954 0 457400 -484.99957 -484.99957 4.6867359 3.648847 5.2811442 5.1302165 -484.99957 0 457500 -484.99957 -484.99957 2.0513448 2.7565022 2.9112984 0.48623375 -484.99957 0 457600 -484.99957 -484.99957 0.48893637 0.88125475 -0.075061457 0.66061582 -484.99957 0 457700 -484.99957 -484.99957 0.0062539571 0.010438472 0.017478601 -0.0091552012 -484.99957 0 457800 -484.99957 -484.99957 7.5572042e-05 0.00019886237 -8.8390111e-05 0.00011624387 -484.99957 0 457900 -484.99957 -484.99957 6.4795759e-06 4.6386618e-06 -5.8175737e-07 1.5381823e-05 -484.99957 0 457983 -484.99957 -484.99957 6.7100101e-07 1.0162771e-05 -2.4207165e-05 1.6057397e-05 -484.99957 0 Loop time of 15.3985 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.998271844 -484.999566833 -484.999566833 Force two-norm initial, final = 0.752938 2.4627e-08 Force max component initial, final = 0.653759 1.927e-08 Final line search alpha, max atom move = 1 1.927e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.489 | 13.489 | 13.489 | 0.0 | 87.60 Neigh | 0.64009 | 0.64009 | 0.64009 | 0.0 | 4.16 Comm | 0.20256 | 0.20256 | 0.20256 | 0.0 | 1.32 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.01 Other | | 1.065 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 457983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457983 -485.10028 -485.10028 -227.3298 506.35811 -104.53199 -1083.8155 -485.10028 0 458000 -485.1022 -485.1022 7.6129368 126.65397 -184.68715 80.871998 -485.1022 0 458100 -485.10256 -485.10256 0.83475701 -0.88542925 13.105252 -9.7155519 -485.10256 0 458200 -485.10256 -485.10256 -0.6827401 1.5583329 -0.13252052 -3.4740327 -485.10256 0 458300 -485.10257 -485.10257 -1.4277816 -2.5029652 0.092028782 -1.8724084 -485.10257 0 458400 -485.10257 -485.10257 0.00066013653 -0.017112372 0.0016379493 0.017454832 -485.10257 0 458493 -485.10257 -485.10257 0.0001494834 7.3756787e-06 9.1445701e-05 0.00034962882 -485.10257 0 Loop time of 10.2709 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.10027711 -485.102565462 -485.102565462 Force two-norm initial, final = 0.995215 4.44599e-07 Force max component initial, final = 0.862722 2.78329e-07 Final line search alpha, max atom move = 1 2.78329e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7409 | 8.7409 | 8.7409 | 0.0 | 85.10 Neigh | 0.54187 | 0.54187 | 0.54187 | 0.0 | 5.28 Comm | 0.33138 | 0.33138 | 0.33138 | 0.0 | 3.23 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.6555 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 458493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458493 -485.22458 -485.22458 -248.03515 646.83905 -109.29348 -1281.651 -485.22458 0 458500 -485.22682 -485.22682 70.435251 -29.130227 152.832 87.603982 -485.22682 0 458600 -485.22789 -485.22789 -15.053166 -18.476299 -3.3467793 -23.336419 -485.22789 0 458700 -485.2279 -485.2279 -1.5030078 0.35721886 -0.14988426 -4.7163581 -485.2279 0 458800 -485.2279 -485.2279 -0.385362 -0.48321413 -0.76483516 0.091963283 -485.2279 0 458900 -485.2279 -485.2279 -0.27405472 -0.33894502 -0.19971715 -0.28350198 -485.2279 0 459000 -485.2279 -485.2279 -0.0030125621 -0.0036112365 0.0035392678 -0.0089657176 -485.2279 0 459100 -485.2279 -485.2279 -4.2003069e-05 -6.6004348e-05 -2.3326497e-05 -3.6678361e-05 -485.2279 0 459172 -485.2279 -485.2279 -1.9393411e-07 -1.8823961e-07 1.9278553e-07 -5.8634825e-07 -485.2279 0 Loop time of 13.5825 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.224583783 -485.227899208 -485.227899208 Force two-norm initial, final = 1.19332 1.40441e-09 Force max component initial, final = 1.02004 4.66716e-10 Final line search alpha, max atom move = 1 4.66716e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.698 | 11.698 | 0.0 | 86.13 Neigh | 0.70822 | 0.70822 | 0.70822 | 0.0 | 5.21 Comm | 0.43905 | 0.43905 | 0.43905 | 0.0 | 3.23 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.01 Other | | 0.7349 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 459172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459172 -485.3662 -485.3662 -302.13807 686.53737 -124.45249 -1468.4991 -485.3662 0 459200 -485.37011 -485.37011 125.77047 147.91312 149.75583 79.642452 -485.37011 0 459300 -485.3705 -485.3705 -19.678208 -34.712003 0.87873118 -25.201353 -485.3705 0 459400 -485.37053 -485.37053 -16.967341 -17.763287 -10.301512 -22.837223 -485.37053 0 459500 -485.37054 -485.37054 1.1882223 0.62157329 1.869048 1.0740457 -485.37054 0 459600 -485.37054 -485.37054 -0.014100474 -0.09171884 0.15348738 -0.10406996 -485.37054 0 459700 -485.37054 -485.37054 -0.015922977 -0.024872584 -0.013817648 -0.0090787006 -485.37054 0 459800 -485.37054 -485.37054 -0.00070042171 -0.00078180285 -0.00035543368 -0.0009640286 -485.37054 0 459900 -485.37054 -485.37054 5.5896753e-07 1.0093617e-06 7.2715197e-07 -5.9611026e-08 -485.37054 0 460000 -485.37054 -485.37054 -2.0452499e-08 7.6851299e-09 -1.7850259e-08 -5.1192366e-08 -485.37054 0 460004 -485.37054 -485.37054 -2.7569328e-08 -5.2370082e-08 -3.1263335e-08 9.2543384e-10 -485.37054 0 Loop time of 16.7708 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.366198061 -485.370543528 -485.370543528 Force two-norm initial, final = 1.3476 4.86869e-11 Force max component initial, final = 1.16854 4.16541e-11 Final line search alpha, max atom move = 1 4.16541e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.777 | 14.777 | 14.777 | 0.0 | 88.11 Neigh | 0.68315 | 0.68315 | 0.68315 | 0.0 | 4.07 Comm | 0.40962 | 0.40962 | 0.40962 | 0.0 | 2.44 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.038573 | 0.038573 | 0.038573 | 0.0 | 0.23 Other | | 0.8623 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 97 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 : 460004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460004 -485.51863 -485.51863 -346.03677 703.41928 -172.68994 -1568.8396 -485.51863 0 460100 -485.52362 -485.52362 26.208903 50.428125 45.086085 -16.8875 -485.52362 0 460200 -485.52367 -485.52367 -7.8173785 -5.0243432 -11.004019 -7.4237729 -485.52367 0 460300 -485.52367 -485.52367 -1.5913721 -0.76824787 -0.71215855 -3.29371 -485.52367 0 460400 -485.52367 -485.52367 0.21837233 1.4428539 -0.027754688 -0.75998222 -485.52367 0 460500 -485.52367 -485.52367 0.14000184 0.11313354 0.18049564 0.12637635 -485.52367 0 460600 -485.52367 -485.52367 0.09086654 0.090426089 0.20434303 -0.022169501 -485.52367 0 460700 -485.52367 -485.52367 0.0054871724 0.015541959 0.020151706 -0.019232147 -485.52367 0 460800 -485.52367 -485.52367 -0.00021930307 -0.00022516776 -0.00021967209 -0.00021306935 -485.52367 0 460900 -485.52367 -485.52367 -2.9564799e-07 -2.7458531e-07 -3.2823393e-07 -2.8412474e-07 -485.52367 0 460992 -485.52367 -485.52367 -5.3345709e-08 -7.8333677e-08 -4.6656827e-08 -3.5046623e-08 -485.52367 0 Loop time of 19.7671 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.518633772 -485.523668332 -485.523668332 Force two-norm initial, final = 1.43259 8.03353e-11 Force max component initial, final = 1.24812 6.22887e-11 Final line search alpha, max atom move = 1 6.22887e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.275 | 17.275 | 17.275 | 0.0 | 87.39 Neigh | 0.83193 | 0.83193 | 0.83193 | 0.0 | 4.21 Comm | 0.55548 | 0.55548 | 0.55548 | 0.0 | 2.81 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.01 Other | | 1.102 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 97 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 : 460992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460992 -485.67289 -485.67289 -325.75249 712.86317 -135.46774 -1554.6529 -485.67289 0 461000 -485.67627 -485.67627 16.210133 261.20612 31.816364 -244.39209 -485.67627 0 461100 -485.67798 -485.67798 5.9320785 23.148507 -0.36373866 -4.9885328 -485.67798 0 461200 -485.67799 -485.67799 -1.6164512 -0.079908493 -3.879716 -0.88972898 -485.67799 0 461300 -485.67799 -485.67799 0.14033053 -0.17087065 -0.13455655 0.72641879 -485.67799 0 461400 -485.67799 -485.67799 -0.0030084758 -0.0030834488 -0.0029622097 -0.002979769 -485.67799 0 461500 -485.67799 -485.67799 -2.867135e-08 2.7540637e-06 -2.8121983e-06 -2.7879487e-08 -485.67799 0 461600 -485.67799 -485.67799 4.3743945e-09 -9.434506e-09 5.8464513e-09 1.6711238e-08 -485.67799 0 461659 -485.67799 -485.67799 7.1361838e-09 3.9832584e-09 2.4420933e-08 -6.9956403e-09 -485.67799 0 Loop time of 13.4164 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.672885107 -485.677987447 -485.677987447 Force two-norm initial, final = 1.42301 2.09392e-11 Force max component initial, final = 1.23655 1.9422e-11 Final line search alpha, max atom move = 1 1.9422e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.61 | 11.61 | 11.61 | 0.0 | 86.54 Neigh | 0.6978 | 0.6978 | 0.6978 | 0.0 | 5.20 Comm | 0.33294 | 0.33294 | 0.33294 | 0.0 | 2.48 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.16 Other | | 0.7533 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 461659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461659 -485.81812 -485.81812 -308.2192 638.87347 -117.71188 -1445.8192 -485.81812 0 461700 -485.82228 -485.82228 -15.942957 44.58969 -85.396083 -7.0224793 -485.82228 0 461800 -485.8226 -485.8226 1.6963667 6.7076394 -0.69091522 -0.92762424 -485.8226 0 461900 -485.8226 -485.8226 2.4555443 2.5548851 1.1418819 3.669866 -485.8226 0 462000 -485.8226 -485.8226 -0.34473077 -0.80754823 -0.32774467 0.10110057 -485.8226 0 462100 -485.8226 -485.8226 -0.061477711 -0.062449676 -0.042890751 -0.079092707 -485.8226 0 462200 -485.8226 -485.8226 -0.0020470375 -0.011114778 0.0033149636 0.0016587016 -485.8226 0 462300 -485.8226 -485.8226 0.00054008103 0.00076375559 0.00098305634 -0.00012656884 -485.8226 0 462400 -485.8226 -485.8226 6.3292482e-07 6.949808e-06 -4.9332454e-06 -1.1778816e-07 -485.8226 0 462466 -485.8226 -485.8226 7.5068803e-09 2.1175299e-09 8.1394108e-09 1.22637e-08 -485.8226 0 Loop time of 15.9947 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.818119787 -485.822604449 -485.822604449 Force two-norm initial, final = 1.31589 2.09118e-11 Force max component initial, final = 1.14973 9.75384e-12 Final line search alpha, max atom move = 1 9.75384e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.039 | 14.039 | 14.039 | 0.0 | 87.77 Neigh | 0.60028 | 0.60028 | 0.60028 | 0.0 | 3.75 Comm | 0.42802 | 0.42802 | 0.42802 | 0.0 | 2.68 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.14 Other | | 0.905 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 462466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462466 -485.94228 -485.94228 -271.52575 500.79084 -98.478815 -1216.8893 -485.94228 0 462500 -485.94526 -485.94526 -36.186857 42.364663 -113.72632 -37.198914 -485.94526 0 462600 -485.94554 -485.94554 -8.7028447 -1.9357804 -8.4283393 -15.744414 -485.94554 0 462700 -485.94554 -485.94554 0.63631859 1.340645 0.60709259 -0.038781835 -485.94554 0 462800 -485.94554 -485.94554 -0.4206752 -1.1918285 0.75116929 -0.82136637 -485.94554 0 462900 -485.94554 -485.94554 -0.0043455023 0.02593027 -0.0030649512 -0.035901826 -485.94554 0 463000 -485.94554 -485.94554 -0.00097506477 -0.00093881849 -0.00092243918 -0.0010639366 -485.94554 0 463100 -485.94554 -485.94554 -2.812279e-05 -7.4029533e-05 -5.9804229e-05 4.9465392e-05 -485.94554 0 463200 -485.94554 -485.94554 4.8839431e-07 3.1714169e-07 5.4028142e-07 6.0775984e-07 -485.94554 0 463300 -485.94554 -485.94554 7.8996033e-09 -5.9637226e-09 -1.3718884e-08 4.3381416e-08 -485.94554 0 463369 -485.94554 -485.94554 1.6882889e-09 3.3947839e-09 5.7106766e-09 -4.0405939e-09 -485.94554 0 Loop time of 18.1255 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.942279296 -485.945544878 -485.945544878 Force two-norm initial, final = 1.0976 9.36857e-12 Force max component initial, final = 0.967489 4.53992e-12 Final line search alpha, max atom move = 1 4.53992e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 87.34 Neigh | 0.64494 | 0.64494 | 0.64494 | 0.0 | 3.56 Comm | 0.64662 | 0.64662 | 0.64662 | 0.0 | 3.57 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.12 Other | | 0.9799 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 463369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463369 -486.03357 -486.03357 -204.69599 341.48891 -51.680312 -903.89658 -486.03357 0 463400 -486.03515 -486.03515 10.597659 -7.9957983 -59.361424 99.150199 -486.03515 0 463500 -486.03537 -486.03537 6.7103007 10.906543 3.3399124 5.8844471 -486.03537 0 463600 -486.03537 -486.03537 1.6834419 -0.60091908 1.3346993 4.3165454 -486.03537 0 463700 -486.03537 -486.03537 0.96417419 0.9642401 2.1976998 -0.26941733 -486.03537 0 463800 -486.03537 -486.03537 -0.44002277 -1.4529634 0.48797824 -0.35508318 -486.03537 0 463900 -486.03537 -486.03537 -0.035685472 0.0077887126 -0.011430804 -0.10341432 -486.03537 0 464000 -486.03537 -486.03537 -0.04153041 -0.087705015 -0.040310852 0.0034246364 -486.03537 0 464100 -486.03537 -486.03537 0.01515618 0.0052845295 -0.0046181641 0.044802175 -486.03537 0 464132 -486.03537 -486.03537 0.00010738127 0.004235421 -0.0038315915 -8.1685669e-05 -486.03537 0 Loop time of 15.2052 on 1 procs for 763 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.033574676 -486.03537186 -486.03537186 Force two-norm initial, final = 0.805087 4.58852e-06 Force max component initial, final = 0.718523 3.36583e-06 Final line search alpha, max atom move = 1 3.36583e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.203 | 13.203 | 13.203 | 0.0 | 86.83 Neigh | 0.61741 | 0.61741 | 0.61741 | 0.0 | 4.06 Comm | 0.40095 | 0.40095 | 0.40095 | 0.0 | 2.64 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.15 Other | | 0.9617 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 464132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464132 -486.08233 -486.08233 -107.24438 127.00959 10.170924 -458.91364 -486.08233 0 464200 -486.08281 -486.08281 2.8061476 17.541832 -10.865249 1.7418596 -486.08281 0 464300 -486.08283 -486.08283 0.93739006 0.9761513 -0.1983349 2.0343538 -486.08283 0 464400 -486.08283 -486.08283 0.10325443 0.59953515 0.032002147 -0.32177402 -486.08283 0 464500 -486.08283 -486.08283 -0.73671187 -0.87693829 -0.63952155 -0.69367575 -486.08283 0 464552 -486.08283 -486.08283 0.12160425 0.22087036 0.0093219634 0.13462044 -486.08283 0 Loop time of 8.64399 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.082327249 -486.082833707 -486.082833707 Force two-norm initial, final = 0.39988 0.000206162 Force max component initial, final = 0.364754 0.000175529 Final line search alpha, max atom move = 1 0.000175529 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3607 | 7.3607 | 7.3607 | 0.0 | 85.15 Neigh | 0.54656 | 0.54656 | 0.54656 | 0.0 | 6.32 Comm | 0.33716 | 0.33716 | 0.33716 | 0.0 | 3.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.3985 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 464552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464552 -486.08285 -486.08285 2.4054407 -82.810331 86.485925 3.5407285 -486.08285 0 464600 -486.08289 -486.08289 1.114175 -0.3569911 2.4293612 1.2701549 -486.08289 0 464700 -486.08289 -486.08289 -0.90314738 0.76312063 1.6284652 -5.101028 -486.08289 0 464800 -486.08289 -486.08289 0.17174105 0.34206173 0.23366382 -0.060502389 -486.08289 0 464900 -486.08289 -486.08289 0.28008643 0.54842532 0.33921489 -0.047380916 -486.08289 0 465000 -486.08289 -486.08289 -0.00021728894 -0.00077624263 -0.00010488435 0.00022926014 -486.08289 0 465100 -486.08289 -486.08289 -3.1487331e-05 -2.1071692e-06 -5.2987122e-05 -3.9367702e-05 -486.08289 0 465200 -486.08289 -486.08289 -6.320811e-08 -7.3456712e-08 -4.5712256e-08 -7.0455361e-08 -486.08289 0 465300 -486.08289 -486.08289 7.1891987e-09 3.6942948e-08 -2.5139193e-08 9.7638414e-09 -486.08289 0 465345 -486.08289 -486.08289 -2.3325161e-09 -9.6478078e-09 -5.7166429e-09 8.3669023e-09 -486.08289 0 Loop time of 15.3031 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.082846491 -486.082888582 -486.082888582 Force two-norm initial, final = 0.101927 1.3361e-11 Force max component initial, final = 0.0687364 7.66806e-12 Final line search alpha, max atom move = 1 7.66806e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.99 | 13.99 | 13.99 | 0.0 | 91.42 Neigh | 0.093853 | 0.093853 | 0.093853 | 0.0 | 0.61 Comm | 0.32394 | 0.32394 | 0.32394 | 0.0 | 2.12 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 0.8929 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465345 -486.03605 -486.03605 111.31479 -292.85287 153.78969 473.00756 -486.03605 0 465400 -486.03657 -486.03657 -2.2351082 -6.0922728 -3.4808032 2.8677514 -486.03657 0 465500 -486.03658 -486.03658 1.5605362 0.37294222 3.2589074 1.0497591 -486.03658 0 465600 -486.03658 -486.03658 0.17477635 3.6519507 -0.7631873 -2.3644343 -486.03658 0 465700 -486.03658 -486.03658 0.11527548 0.15211785 0.13497203 0.058736556 -486.03658 0 465800 -486.03658 -486.03658 0.06986517 0.18069706 -0.058675812 0.087574263 -486.03658 0 465861 -486.03658 -486.03658 -0.002950453 -0.0036020708 -0.0030135163 -0.002235772 -486.03658 0 Loop time of 10.2855 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.036045128 -486.036583726 -486.036583726 Force two-norm initial, final = 0.477229 5.30458e-06 Force max component initial, final = 0.375932 2.86339e-06 Final line search alpha, max atom move = 1 2.86339e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1332 | 9.1332 | 9.1332 | 0.0 | 88.80 Neigh | 0.41783 | 0.41783 | 0.41783 | 0.0 | 4.06 Comm | 0.17936 | 0.17936 | 0.17936 | 0.0 | 1.74 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.5537 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 465861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465861 -485.94858 -485.94858 196.97986 -495.36042 204.12186 882.17813 -485.94858 0 465900 -485.9502 -485.9502 -6.3042057 8.3996095 25.422021 -52.734248 -485.9502 0 466000 -485.9503 -485.9503 -0.40559862 -0.94869223 0.72856463 -0.99666825 -485.9503 0 466100 -485.9503 -485.9503 -3.4084258 -6.4674348 -2.2536821 -1.5041607 -485.9503 0 466200 -485.9503 -485.9503 -0.22213685 -0.051727519 -0.53899084 -0.075692208 -485.9503 0 466300 -485.9503 -485.9503 0.14638339 0.11387756 0.05144909 0.27382351 -485.9503 0 466400 -485.9503 -485.9503 0.0002730733 0.00055008825 -0.00014732471 0.00041645637 -485.9503 0 466500 -485.9503 -485.9503 8.4738696e-05 0.00011355027 8.7873614e-05 5.2792204e-05 -485.9503 0 466600 -485.9503 -485.9503 -3.5464501e-06 -1.8144164e-05 1.1821228e-05 -4.3164133e-06 -485.9503 0 466700 -485.9503 -485.9503 -1.1829986e-08 -2.1247706e-08 6.3346313e-09 -2.0576884e-08 -485.9503 0 466721 -485.9503 -485.9503 1.3971308e-08 6.8077534e-09 1.7460256e-08 1.7645914e-08 -485.9503 0 Loop time of 17.0254 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 = -485.948579571 -485.950300413 -485.950300413 Force two-norm initial, final = 0.854316 2.11643e-11 Force max component initial, final = 0.701174 1.40238e-11 Final line search alpha, max atom move = 1 1.40238e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.887 | 14.887 | 14.887 | 0.0 | 87.44 Neigh | 0.5216 | 0.5216 | 0.5216 | 0.0 | 3.06 Comm | 0.53466 | 0.53466 | 0.53466 | 0.0 | 3.14 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 1.08 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 466721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466721 -485.83137 -485.83137 245.80742 -682.65571 231.95815 1188.1198 -485.83137 0 466800 -485.83438 -485.83438 -41.297158 7.4586486 -22.720345 -108.62978 -485.83438 0 466900 -485.8344 -485.8344 -0.15746347 0.024364492 -0.13772241 -0.3590325 -485.8344 0 467000 -485.8344 -485.8344 -0.35082641 0.83495503 0.26246774 -2.149902 -485.8344 0 467100 -485.8344 -485.8344 -0.039403637 -0.13731983 -0.031599222 0.050708138 -485.8344 0 467200 -485.8344 -485.8344 9.7852839e-05 0.0070211164 -0.0080071627 0.0012796048 -485.8344 0 467258 -485.8344 -485.8344 -5.6848246e-07 -1.2933488e-07 -3.3121133e-06 1.7360008e-06 -485.8344 0 Loop time of 10.8615 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.83137059 -485.834404646 -485.834404646 Force two-norm initial, final = 1.15014 2.20094e-08 Force max component initial, final = 0.944452 4.48346e-09 Final line search alpha, max atom move = 1 4.48346e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5534 | 9.5534 | 9.5534 | 0.0 | 87.96 Neigh | 0.4997 | 0.4997 | 0.4997 | 0.0 | 4.60 Comm | 0.26848 | 0.26848 | 0.26848 | 0.0 | 2.47 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.20 Other | | 0.518 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 65 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 : 467258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467258 -485.69669 -485.69669 295.01308 -776.79402 254.58484 1407.2484 -485.69669 0 467300 -485.70058 -485.70058 11.258426 13.275093 1.2674094 19.232774 -485.70058 0 467400 -485.70074 -485.70074 -2.7845403 9.3990463 -3.7624729 -13.990194 -485.70074 0 467500 -485.70074 -485.70074 -0.19774607 -0.88048103 -0.78730382 1.0745466 -485.70074 0 467600 -485.70074 -485.70074 0.1125953 0.27628869 0.0047958122 0.056701397 -485.70074 0 467700 -485.70074 -485.70074 0.097135607 0.079542 0.20068431 0.011180516 -485.70074 0 467800 -485.70074 -485.70074 5.7287024e-07 0.0016294657 -0.0033610241 0.0017332771 -485.70074 0 467870 -485.70074 -485.70074 -1.6944912e-05 0.0023412411 -0.00096716683 -0.001424909 -485.70074 0 Loop time of 12.153 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.696692689 -485.700740054 -485.700740054 Force two-norm initial, final = 1.34603 2.32849e-06 Force max component initial, final = 1.1188 1.86226e-06 Final line search alpha, max atom move = 1 1.86226e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 88.09 Neigh | 0.45067 | 0.45067 | 0.45067 | 0.0 | 3.71 Comm | 0.2449 | 0.2449 | 0.2449 | 0.0 | 2.02 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.01 Other | | 0.7501 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467870 -485.55648 -485.55648 291.04706 -817.15107 246.06669 1444.2256 -485.55648 0 467900 -485.56052 -485.56052 -2.3285211 -187.49188 169.95622 10.550094 -485.56052 0 468000 -485.56079 -485.56079 -9.1808823 -7.0826637 -13.904569 -6.5554139 -485.56079 0 468100 -485.56079 -485.56079 -0.31356271 -0.30343441 -0.43586892 -0.20138482 -485.56079 0 468200 -485.56079 -485.56079 -0.10532296 -0.38468385 -0.25257385 0.32128881 -485.56079 0 468300 -485.56079 -485.56079 -0.0025805186 -0.012365421 -0.0040243332 0.0086481983 -485.56079 0 468323 -485.56079 -485.56079 0.00049310747 -0.00046550532 0.004651742 -0.0027069143 -485.56079 0 Loop time of 9.07227 on 1 procs for 453 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 = -485.556482049 -485.560791331 -485.560791331 Force two-norm initial, final = 1.38927 8.14949e-06 Force max component initial, final = 1.14841 3.6991e-06 Final line search alpha, max atom move = 1 3.6991e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8419 | 7.8419 | 7.8419 | 0.0 | 86.44 Neigh | 0.39475 | 0.39475 | 0.39475 | 0.0 | 4.35 Comm | 0.25224 | 0.25224 | 0.25224 | 0.0 | 2.78 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.18 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.01 Other | | 0.5658 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 468323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468323 -485.42072 -485.42072 297.28944 -780.87201 236.9555 1435.7848 -485.42072 0 468400 -485.42477 -485.42477 2.5020175 -19.909204 2.4155618 24.999695 -485.42477 0 468500 -485.42481 -485.42481 0.26718847 0.81229788 0.20839761 -0.21913008 -485.42481 0 468600 -485.42481 -485.42481 -0.050058883 -0.51328623 0.18568332 0.17742626 -485.42481 0 468700 -485.42481 -485.42481 -0.085012634 0.020147755 -0.25521295 -0.019972708 -485.42481 0 468800 -485.42481 -485.42481 -0.00995866 -0.0160099 -0.014373095 0.00050701523 -485.42481 0 468900 -485.42481 -485.42481 -0.00020284626 -0.00065604454 -0.0013951968 0.0014427026 -485.42481 0 469000 -485.42481 -485.42481 -9.7134543e-06 -3.6618351e-05 -4.5444789e-05 5.2922778e-05 -485.42481 0 469065 -485.42481 -485.42481 3.2301249e-06 4.7748972e-06 6.0585851e-06 -1.1431077e-06 -485.42481 0 Loop time of 14.7243 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.420724953 -485.424809796 -485.424809796 Force two-norm initial, final = 1.36683 6.23689e-09 Force max component initial, final = 1.14191 4.8188e-09 Final line search alpha, max atom move = 1 4.8188e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 88.51 Neigh | 0.46722 | 0.46722 | 0.46722 | 0.0 | 3.17 Comm | 0.4929 | 0.4929 | 0.4929 | 0.0 | 3.35 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 0.7295 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 469065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469065 -485.29781 -485.29781 272.1057 -712.67936 220.14884 1308.8476 -485.29781 0 469100 -485.30097 -485.30097 70.910276 156.36637 86.794914 -30.430455 -485.30097 0 469200 -485.30116 -485.30116 -3.802111 6.7622201 -2.4477589 -15.720794 -485.30116 0 469300 -485.30116 -485.30116 -0.30371807 1.4979762 -3.4141254 1.0049951 -485.30116 0 469400 -485.30116 -485.30116 -0.52798121 -2.9787446 -1.8356106 3.2304116 -485.30116 0 469500 -485.30116 -485.30116 0.3075943 0.13295376 0.33190266 0.4579265 -485.30116 0 469558 -485.30116 -485.30116 -0.066322757 -0.063664341 -0.078785126 -0.056518803 -485.30116 0 Loop time of 10.2162 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.297813089 -485.30116336 -485.30116336 Force two-norm initial, final = 1.24665 9.26041e-05 Force max component initial, final = 1.04115 6.26751e-05 Final line search alpha, max atom move = 1 6.26751e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5402 | 8.5402 | 8.5402 | 0.0 | 83.59 Neigh | 0.6816 | 0.6816 | 0.6816 | 0.0 | 6.67 Comm | 0.33779 | 0.33779 | 0.33779 | 0.0 | 3.31 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.01 Other | | 0.6553 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469558 -485.19403 -485.19403 231.24507 -598.04517 173.83727 1117.9431 -485.19403 0 469600 -485.19631 -485.19631 -56.060475 -9.2319932 -87.98844 -70.960993 -485.19631 0 469700 -485.19643 -485.19643 -10.96727 -12.18202 -8.2622653 -12.457526 -485.19643 0 469800 -485.19644 -485.19644 -0.15472345 0.025471137 -0.60881427 0.11917277 -485.19644 0 469900 -485.19644 -485.19644 0.0039229749 -0.22501314 0.034094926 0.20268714 -485.19644 0 470000 -485.19644 -485.19644 -0.10211727 -0.08361466 0.017831241 -0.24056839 -485.19644 0 470005 -485.19644 -485.19644 0.049589593 0.017035967 0.072821445 0.058911368 -485.19644 0 Loop time of 9.04747 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.194026968 -485.196435591 -485.196435591 Force two-norm initial, final = 1.05886 8.40156e-05 Force max component initial, final = 0.889448 5.79416e-05 Final line search alpha, max atom move = 1 5.79416e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5587 | 7.5587 | 7.5587 | 0.0 | 83.55 Neigh | 0.59618 | 0.59618 | 0.59618 | 0.0 | 6.59 Comm | 0.30259 | 0.30259 | 0.30259 | 0.0 | 3.34 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.01 Other | | 0.5887 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 470005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470005 -485.114 -485.114 187.03578 -453.8212 133.60577 881.32276 -485.114 0 470100 -485.11544 -485.11544 1.3203765 -15.272274 6.6208162 12.612587 -485.11544 0 470200 -485.11546 -485.11546 -1.2911834 3.1619574 -8.1441383 1.1086306 -485.11546 0 470300 -485.11546 -485.11546 -0.47076007 -0.32940969 -0.54644408 -0.53642644 -485.11546 0 470400 -485.11546 -485.11546 0.0025825622 0.0020463585 0.0040285664 0.0016727616 -485.11546 0 470500 -485.11546 -485.11546 0.00021877098 0.00026186115 0.00018594905 0.00020850274 -485.11546 0 470600 -485.11546 -485.11546 -2.6574389e-06 -3.1917397e-06 -2.2700394e-06 -2.5105377e-06 -485.11546 0 470700 -485.11546 -485.11546 3.1132414e-08 4.1004115e-08 1.1173745e-08 4.1219382e-08 -485.11546 0 470772 -485.11546 -485.11546 5.0117351e-09 1.3022832e-08 1.5795418e-09 4.3283148e-10 -485.11546 0 Loop time of 15.1656 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 = -485.114001589 -485.115457333 -485.115457333 Force two-norm initial, final = 0.827317 1.34127e-11 Force max component initial, final = 0.701303 1.03655e-11 Final line search alpha, max atom move = 1 1.03655e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 87.23 Neigh | 0.47787 | 0.47787 | 0.47787 | 0.0 | 3.15 Comm | 0.32827 | 0.32827 | 0.32827 | 0.0 | 2.16 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.022139 | 0.022139 | 0.022139 | 0.0 | 0.15 Other | | 1.108 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 470772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470772 -485.06041 -485.06041 136.6308 -293.37224 92.86111 610.40353 -485.06041 0 470800 -485.06105 -485.06105 -32.461438 -46.406824 -40.666749 -10.310741 -485.06105 0 470900 -485.0611 -485.0611 0.56470508 7.4195903 -0.87100107 -4.854474 -485.0611 0 471000 -485.0611 -485.0611 -1.1195363 -0.32767132 -2.7478318 -0.28310593 -485.0611 0 471100 -485.0611 -485.0611 1.40993 1.257809 0.72120923 2.2507718 -485.0611 0 471200 -485.0611 -485.0611 -0.028812044 0.0063013055 0.02546986 -0.1182073 -485.0611 0 471300 -485.0611 -485.0611 -0.030818072 -0.20133028 -0.048763345 0.15763941 -485.0611 0 471400 -485.0611 -485.0611 -0.0021908611 -0.0025499326 0.0086862307 -0.012708881 -485.0611 0 471500 -485.0611 -485.0611 -5.795193e-05 -6.9807016e-05 -5.0600234e-05 -5.3448539e-05 -485.0611 0 471594 -485.0611 -485.0611 1.8621514e-07 2.0375267e-07 3.033522e-09 3.5185922e-07 -485.0611 0 Loop time of 15.9773 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.060409106 -485.061103274 -485.061103274 Force two-norm initial, final = 0.564859 4.55747e-10 Force max component initial, final = 0.485783 2.80013e-10 Final line search alpha, max atom move = 1 2.80013e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.104 | 14.104 | 14.104 | 0.0 | 88.27 Neigh | 0.40935 | 0.40935 | 0.40935 | 0.0 | 2.56 Comm | 0.43221 | 0.43221 | 0.43221 | 0.0 | 2.71 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 1.03 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 471594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471594 -485.03515 -485.03515 57.302348 -142.51614 40.489687 273.93349 -485.03515 0 471600 -485.03526 -485.03526 2.5525391 0.61424866 22.202299 -15.158931 -485.03526 0 471700 -485.03531 -485.03531 -3.4866591 -0.47473577 -4.7870637 -5.1981778 -485.03531 0 471800 -485.03531 -485.03531 -3.1953405 -2.0426576 -2.9128143 -4.6305496 -485.03531 0 471900 -485.03531 -485.03531 -0.0018716956 -0.15735905 0.083304391 0.068439577 -485.03531 0 472000 -485.03531 -485.03531 -0.0013498559 -0.0021094003 -0.001800628 -0.00013953947 -485.03531 0 472100 -485.03531 -485.03531 -2.2878341e-07 1.5379175e-07 6.2891706e-08 -9.030337e-07 -485.03531 0 472171 -485.03531 -485.03531 -6.2736887e-09 -2.0118652e-08 3.0416902e-08 -2.9119317e-08 -485.03531 0 Loop time of 11.0399 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 = -485.035149658 -485.035309216 -485.035309216 Force two-norm initial, final = 0.258775 4.06683e-11 Force max component initial, final = 0.218029 2.42099e-11 Final line search alpha, max atom move = 1 2.42099e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9631 | 9.9631 | 9.9631 | 0.0 | 90.25 Neigh | 0.13194 | 0.13194 | 0.13194 | 0.0 | 1.20 Comm | 0.25439 | 0.25439 | 0.25439 | 0.0 | 2.30 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.01 Other | | 0.689 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 472171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472171 -485.03902 -485.03902 8.5897768 42.436733 -13.869644 -2.7977582 -485.03902 0 472200 -485.03903 -485.03903 -0.16603257 -1.4448968 -0.69368542 1.6404845 -485.03903 0 472300 -485.03903 -485.03903 -1.1646272 -0.47291901 -2.4616069 -0.55935574 -485.03903 0 472400 -485.03903 -485.03903 -0.10225425 -0.00092858234 -0.27961853 -0.026215638 -485.03903 0 472500 -485.03903 -485.03903 -0.12177695 -0.09318499 -0.26881955 -0.0033263065 -485.03903 0 472600 -485.03903 -485.03903 0.0062561565 0.0015036744 0.0092325878 0.0080322072 -485.03903 0 472700 -485.03903 -485.03903 3.4412822e-05 0.00010060693 -9.6043397e-06 1.2235879e-05 -485.03903 0 472800 -485.03903 -485.03903 2.3687909e-08 7.7190306e-09 2.9466947e-08 3.3877748e-08 -485.03903 0 472802 -485.03903 -485.03903 5.5967484e-07 1.028414e-06 1.8993245e-07 4.6067811e-07 -485.03903 0 Loop time of 12.0229 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.03901947 -485.039034894 -485.039034894 Force two-norm initial, final = 0.0430047 9.2921e-10 Force max component initial, final = 0.0337776 8.1856e-10 Final line search alpha, max atom move = 1 8.1856e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.125 | 11.125 | 11.125 | 0.0 | 92.53 Neigh | 0.024682 | 0.024682 | 0.024682 | 0.0 | 0.21 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 1.40 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.01 Other | | 0.7038 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 472802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472802 -485.07179 -485.07179 -71.153058 188.22281 -53.222303 -348.45969 -485.07179 0 472900 -485.07203 -485.07203 -3.6105041 4.6628342 -3.0796459 -12.414701 -485.07203 0 473000 -485.07203 -485.07203 -2.3493858 -1.2428442 -5.8295291 0.024215908 -485.07203 0 473100 -485.07203 -485.07203 2.6117749 1.2841352 3.961789 2.5894006 -485.07203 0 473200 -485.07203 -485.07203 -0.28763409 0.31589574 -0.50648385 -0.67231416 -485.07203 0 473300 -485.07203 -485.07203 -0.0021593208 -0.0088744202 0.0090120181 -0.0066155602 -485.07203 0 473322 -485.07203 -485.07203 -0.0019626723 -0.0037348924 -0.0018670379 -0.00028608655 -485.07203 0 Loop time of 10.6239 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.071786893 -485.072034308 -485.072034308 Force two-norm initial, final = 0.331091 3.63309e-06 Force max component initial, final = 0.277358 2.97249e-06 Final line search alpha, max atom move = 1 2.97249e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9971 | 8.9971 | 8.9971 | 0.0 | 84.69 Neigh | 0.70666 | 0.70666 | 0.70666 | 0.0 | 6.65 Comm | 0.25704 | 0.25704 | 0.25704 | 0.0 | 2.42 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.01 Other | | 0.6616 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 88 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 : 473322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473322 -485.13224 -485.13224 -118.4096 359.43189 -96.600887 -618.05979 -485.13224 0 473400 -485.13303 -485.13303 -9.537933 -9.5164576 16.92957 -36.026911 -485.13303 0 473500 -485.13304 -485.13304 -0.47771654 -0.26004343 -1.0435628 -0.12954342 -485.13304 0 473600 -485.13304 -485.13304 0.043132279 0.046540618 -0.16025873 0.24311494 -485.13304 0 473693 -485.13304 -485.13304 -0.055507874 0.015039689 -0.14208877 -0.03947454 -485.13304 0 Loop time of 7.56885 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.132238076 -485.133040619 -485.133040619 Force two-norm initial, final = 0.597496 0.000118479 Force max component initial, final = 0.491923 0.000113086 Final line search alpha, max atom move = 1 0.000113086 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6166 | 6.6166 | 6.6166 | 0.0 | 87.42 Neigh | 0.47817 | 0.47817 | 0.47817 | 0.0 | 6.32 Comm | 0.12895 | 0.12895 | 0.12895 | 0.0 | 1.70 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.3442 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 473693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473693 -485.21831 -485.21831 -184.63183 485.59805 -137.35691 -902.13662 -485.21831 0 473700 -485.21941 -485.21941 43.46853 -17.284335 98.893553 48.796372 -485.21941 0 473800 -485.21991 -485.21991 14.712277 4.945633 5.6801432 33.511055 -485.21991 0 473900 -485.21994 -485.21994 -2.7680422 -0.91760535 -2.5620448 -4.8244763 -485.21994 0 474000 -485.21994 -485.21994 0.89622185 3.5676456 0.78625342 -1.6652335 -485.21994 0 474100 -485.21994 -485.21994 0.071608218 0.145807 0.092850411 -0.023832757 -485.21994 0 474200 -485.21994 -485.21994 0.0032155109 0.04557568 -0.006532453 -0.029396695 -485.21994 0 474300 -485.21994 -485.21994 0.00082696976 0.0075087138 -0.00095867346 -0.004069131 -485.21994 0 474400 -485.21994 -485.21994 -0.00014106641 -0.00014927824 -0.00013864753 -0.00013527346 -485.21994 0 474428 -485.21994 -485.21994 -4.6406265e-05 -4.6042495e-05 -4.7391768e-05 -4.5784532e-05 -485.21994 0 Loop time of 14.9166 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.218312574 -485.219936617 -485.219936617 Force two-norm initial, final = 0.855107 7.68851e-08 Force max component initial, final = 0.717959 3.77143e-08 Final line search alpha, max atom move = 1 3.77143e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 82.61 Neigh | 0.93805 | 0.93805 | 0.93805 | 0.0 | 6.29 Comm | 0.53835 | 0.53835 | 0.53835 | 0.0 | 3.61 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 1.116 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 118 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 : 474428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474428 -485.32665 -485.32665 -229.93589 601.60581 -169.6077 -1121.8058 -485.32665 0 474500 -485.32913 -485.32913 -1.7600274 19.194755 3.2186362 -27.693473 -485.32913 0 474600 -485.3292 -485.3292 6.71903 7.0306436 2.0364857 11.089961 -485.3292 0 474700 -485.3292 -485.3292 0.56347061 0.21076915 8.4295063 -6.9498636 -485.3292 0 474800 -485.3292 -485.3292 -0.024436046 0.20018541 -0.20017211 -0.073321435 -485.3292 0 474900 -485.3292 -485.3292 -0.15172343 0.17430133 -0.29856983 -0.33090179 -485.3292 0 475000 -485.3292 -485.3292 0.010008192 -0.0065462789 0.0022447828 0.034326072 -485.3292 0 475100 -485.3292 -485.3292 0.0095091747 0.0088665885 0.0063193374 0.013341598 -485.3292 0 475200 -485.3292 -485.3292 -0.00021371822 -0.00027920322 -0.00029824193 -6.3709497e-05 -485.3292 0 475300 -485.3292 -485.3292 -2.3780411e-07 -2.798434e-07 -2.4293594e-07 -1.9063298e-07 -485.3292 0 475386 -485.3292 -485.3292 2.891066e-09 7.6257167e-09 -7.9974366e-10 1.8472249e-09 -485.3292 0 Loop time of 19.4184 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.326646597 -485.329198397 -485.329198397 Force two-norm initial, final = 1.06252 7.24263e-12 Force max component initial, final = 0.892666 6.06593e-12 Final line search alpha, max atom move = 1 6.06593e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 85.94 Neigh | 1.2212 | 1.2212 | 1.2212 | 0.0 | 6.29 Comm | 0.30191 | 0.30191 | 0.30191 | 0.0 | 1.55 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 0.01 Other | | 1.204 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475386 -485.45249 -485.45249 -272.51527 687.60092 -218.31429 -1286.8324 -485.45249 0 475400 -485.45526 -485.45526 262.2224 308.90034 116.37731 361.38955 -485.45526 0 475500 -485.45589 -485.45589 -16.345336 1.1668971 -12.251462 -37.951443 -485.45589 0 475600 -485.45593 -485.45593 -0.064861254 0.72537724 -0.39622153 -0.52373948 -485.45593 0 475700 -485.45593 -485.45593 -0.086333262 -0.14922143 -2.6503598 2.5405814 -485.45593 0 475800 -485.45593 -485.45593 -1.8024776 -2.840207 -0.52700668 -2.0402191 -485.45593 0 475900 -485.45593 -485.45593 -0.0081803797 -0.02157013 -0.040121369 0.03715036 -485.45593 0 476000 -485.45593 -485.45593 0.0030005946 -0.0085548287 0.0080184059 0.0095382066 -485.45593 0 476100 -485.45593 -485.45593 -9.6301525e-06 -0.00014353255 -0.00011704165 0.00023168374 -485.45593 0 476200 -485.45593 -485.45593 8.9475482e-09 1.1203231e-08 2.0370796e-08 -4.7313827e-09 -485.45593 0 476300 -485.45593 -485.45593 1.6822237e-08 1.3914627e-08 2.0311092e-08 1.624099e-08 -485.45593 0 476336 -485.45593 -485.45593 -2.3542615e-09 -4.2091474e-09 -2.3034656e-09 -5.5017154e-10 -485.45593 0 Loop time of 18.846 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.452489709 -485.455934972 -485.455934972 Force two-norm initial, final = 1.22077 7.04677e-12 Force max component initial, final = 1.02382 3.34743e-12 Final line search alpha, max atom move = 1 3.34743e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.42 | 16.42 | 16.42 | 0.0 | 87.13 Neigh | 0.72184 | 0.72184 | 0.72184 | 0.0 | 3.83 Comm | 0.51698 | 0.51698 | 0.51698 | 0.0 | 2.74 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 1.185 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 97 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 : 476336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476336 -485.58951 -485.58951 -281.13582 748.02901 -212.03161 -1379.4049 -485.58951 0 476400 -485.59342 -485.59342 -23.451273 -65.634669 -25.398512 20.679361 -485.59342 0 476500 -485.59353 -485.59353 -2.475625 -1.5522446 -9.7942895 3.9196591 -485.59353 0 476600 -485.59353 -485.59353 -0.72711645 0.080670811 -2.1916185 -0.070401671 -485.59353 0 476700 -485.59353 -485.59353 0.046369668 0.03105276 0.13943835 -0.031382107 -485.59353 0 476800 -485.59353 -485.59353 -0.0015312277 0.0035133209 0.015308716 -0.02341572 -485.59353 0 476875 -485.59353 -485.59353 0.0049482979 0.011463423 -0.0010520042 0.0044334752 -485.59353 0 Loop time of 10.9465 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.589513008 -485.593531499 -485.593531499 Force two-norm initial, final = 1.31023 9.85312e-06 Force max component initial, final = 1.09726 9.11447e-06 Final line search alpha, max atom move = 1 9.11447e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2326 | 9.2326 | 9.2326 | 0.0 | 84.34 Neigh | 0.69474 | 0.69474 | 0.69474 | 0.0 | 6.35 Comm | 0.34 | 0.34 | 0.34 | 0.0 | 3.11 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.01 Other | | 0.6778 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 476875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476875 -485.72862 -485.72862 -298.3396 747.99611 -232.21689 -1410.798 -485.72862 0 476900 -485.73245 -485.73245 2.5052321 -31.108922 16.243742 22.380876 -485.73245 0 477000 -485.73282 -485.73282 5.3985228 22.518199 12.455904 -18.778535 -485.73282 0 477100 -485.73283 -485.73283 -1.9894909 -1.9550768 -4.9491095 0.93571338 -485.73283 0 477200 -485.73283 -485.73283 0.36755945 0.51448086 0.70878662 -0.12058914 -485.73283 0 477290 -485.73283 -485.73283 -0.012387866 0.080681926 -0.074017974 -0.043827549 -485.73283 0 Loop time of 8.47371 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.728615988 -485.732827641 -485.732827641 Force two-norm initial, final = 1.33435 0.00010695 Force max component initial, final = 1.12202 6.41356e-05 Final line search alpha, max atom move = 1 6.41356e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1149 | 7.1149 | 7.1149 | 0.0 | 83.96 Neigh | 0.63057 | 0.63057 | 0.63057 | 0.0 | 7.44 Comm | 0.17828 | 0.17828 | 0.17828 | 0.0 | 2.10 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.5488 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 477290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477290 -485.85953 -485.85953 -274.57555 714.48005 -233.77233 -1304.4344 -485.85953 0 477300 -485.86245 -485.86245 -114.13382 -215.41629 29.181833 -156.16701 -485.86245 0 477400 -485.86321 -485.86321 15.435716 18.806229 28.434214 -0.93329517 -485.86321 0 477500 -485.86324 -485.86324 0.60424542 4.8514972 1.6113842 -4.6501451 -485.86324 0 477600 -485.86324 -485.86324 6.3173189 4.981077 6.5335095 7.4373702 -485.86324 0 477700 -485.86324 -485.86324 -0.66655818 -1.6390353 0.97005291 -1.3306921 -485.86324 0 477800 -485.86324 -485.86324 -0.10908768 -0.088972221 -0.035047981 -0.20324282 -485.86324 0 477900 -485.86324 -485.86324 -0.00062441795 0.0068503255 -0.0034479232 -0.0052756562 -485.86324 0 477930 -485.86324 -485.86324 -0.00072825433 -0.0045422426 0.0085429445 -0.0061854649 -485.86324 0 Loop time of 13.4488 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 = -485.859525188 -485.863240295 -485.863240295 Force two-norm initial, final = 1.24491 9.73134e-06 Force max component initial, final = 1.03723 6.79269e-06 Final line search alpha, max atom move = 1 6.79269e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 76.47 Neigh | 1.1655 | 1.1655 | 1.1655 | 0.0 | 8.67 Comm | 0.53109 | 0.53109 | 0.53109 | 0.0 | 3.95 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.16 Other | | 1.446 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477930 -485.97043 -485.97043 -232.43917 604.2161 -217.72248 -1083.8111 -485.97043 0 478000 -485.97303 -485.97303 -42.469644 -12.333396 -71.966066 -43.10947 -485.97303 0 478100 -485.97308 -485.97308 -1.5775183 4.4326325 -3.2503851 -5.9148024 -485.97308 0 478200 -485.97308 -485.97308 0.36731743 0.26750932 -0.20994079 1.0443838 -485.97308 0 478300 -485.97308 -485.97308 0.0020982379 -0.042951616 0.049660915 -0.00041458454 -485.97308 0 478400 -485.97308 -485.97308 0.0050769593 0.0071513437 0.0042713142 0.0038082199 -485.97308 0 478500 -485.97308 -485.97308 3.9637128e-06 0.00018393196 -0.00022218736 5.0146542e-05 -485.97308 0 478600 -485.97308 -485.97308 -1.8870985e-06 -4.6504638e-06 -1.6340159e-06 6.2318413e-07 -485.97308 0 478622 -485.97308 -485.97308 -1.1131241e-06 -1.4227633e-06 -1.2533912e-06 -6.6321781e-07 -485.97308 0 Loop time of 13.5271 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 = -485.970428297 -485.973076987 -485.973076987 Force two-norm initial, final = 1.04219 1.84194e-09 Force max component initial, final = 0.861639 1.13064e-09 Final line search alpha, max atom move = 1 1.13064e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 87.11 Neigh | 0.40627 | 0.40627 | 0.40627 | 0.0 | 3.00 Comm | 0.42647 | 0.42647 | 0.42647 | 0.0 | 3.15 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 0.9093 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 478622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478622 -486.04918 -486.04918 -183.11652 429.33385 -192.25681 -786.42661 -486.04918 0 478700 -486.05054 -486.05054 10.879376 22.507606 3.536842 6.5936788 -486.05054 0 478800 -486.05055 -486.05055 1.039301 4.6489611 -2.7294659 1.1984079 -486.05055 0 478900 -486.05056 -486.05056 -0.77298598 -2.241955 0.42636323 -0.50336613 -486.05056 0 479000 -486.05056 -486.05056 0.3593418 0.29940075 -0.79355433 1.572179 -486.05056 0 479100 -486.05056 -486.05056 0.002745714 0.0058852694 -0.0039202855 0.006272158 -486.05056 0 479200 -486.05056 -486.05056 -9.7722022e-05 0.00041047323 -0.0003780272 -0.0003256121 -486.05056 0 479244 -486.05056 -486.05056 -0.00032593752 -0.0005129465 4.648037e-05 -0.00051134642 -486.05056 0 Loop time of 12.2737 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 = -486.04917547 -486.050555657 -486.050555657 Force two-norm initial, final = 0.757112 5.81491e-07 Force max component initial, final = 0.625123 4.0761e-07 Final line search alpha, max atom move = 1 4.0761e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 88.74 Neigh | 0.43888 | 0.43888 | 0.43888 | 0.0 | 3.58 Comm | 0.34026 | 0.34026 | 0.34026 | 0.0 | 2.77 Output | 0.016617 | 0.016617 | 0.016617 | 0.0 | 0.14 Modify | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.18 Other | | 0.5644 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 479244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479244 -486.08585 -486.08585 -86.193155 234.61661 -140.95293 -352.24314 -486.08585 0 479300 -486.08616 -486.08616 -17.548465 -14.204291 -40.259858 1.8187548 -486.08616 0 479400 -486.08618 -486.08618 2.9540422 3.3530881 2.8624862 2.6465524 -486.08618 0 479500 -486.08618 -486.08618 -0.83952899 -0.4642096 -1.3800679 -0.67430949 -486.08618 0 479600 -486.08618 -486.08618 -2.9318839 -4.890984 -2.3302745 -1.5743931 -486.08618 0 479700 -486.08618 -486.08618 -0.19317058 -0.30486233 -0.15462031 -0.12002908 -486.08618 0 479800 -486.08618 -486.08618 -0.026091867 -0.078442703 0.006739975 -0.0065728723 -486.08618 0 479900 -486.08618 -486.08618 -0.031271327 -0.054185002 -0.030428562 -0.0092004168 -486.08618 0 480000 -486.08618 -486.08618 -0.0043203326 -0.0048251737 -0.0038643717 -0.0042714526 -486.08618 0 480100 -486.08618 -486.08618 -4.5838273e-07 -1.7750894e-07 -8.4482545e-07 -3.5281379e-07 -486.08618 0 480200 -486.08618 -486.08618 2.1227833e-08 1.6491158e-08 2.4242087e-08 2.2950252e-08 -486.08618 0 480229 -486.08618 -486.08618 -1.6445682e-09 1.7253425e-09 1.9589281e-09 -8.6179752e-09 -486.08618 0 Loop time of 18.7697 on 1 procs for 985 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.085849881 -486.086177002 -486.086177002 Force two-norm initial, final = 0.368551 1.05089e-11 Force max component initial, final = 0.279964 6.84989e-12 Final line search alpha, max atom move = 1 6.84989e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.691 | 16.691 | 16.691 | 0.0 | 88.93 Neigh | 0.13672 | 0.13672 | 0.13672 | 0.0 | 0.73 Comm | 0.56004 | 0.56004 | 0.56004 | 0.0 | 2.98 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0021286 | 0.0021286 | 0.0021286 | 0.0 | 0.01 Other | | 1.379 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 480229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480229 -486.07465 -486.07465 30.738117 42.466557 -69.936309 119.6841 -486.07465 0 480300 -486.07472 -486.07472 3.1533698 2.0094829 3.0459411 4.4046854 -486.07472 0 480400 -486.07472 -486.07472 -1.0543575 -1.0631584 0.7140766 -2.8139907 -486.07472 0 480500 -486.07472 -486.07472 0.035130891 -0.093802184 0.0028378394 0.19635702 -486.07472 0 480600 -486.07472 -486.07472 4.8702601e-05 0.0003861456 -0.00017695768 -6.3080115e-05 -486.07472 0 480606 -486.07472 -486.07472 -0.033968198 -0.02055186 -0.046047027 -0.035305708 -486.07472 0 Loop time of 7.2395 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.074652684 -486.074721482 -486.074721482 Force two-norm initial, final = 0.12481 4.90463e-05 Force max component initial, final = 0.0951206 3.65981e-05 Final line search alpha, max atom move = 1 3.65981e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2846 | 6.2846 | 6.2846 | 0.0 | 86.81 Neigh | 0.11802 | 0.11802 | 0.11802 | 0.0 | 1.63 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 2.39 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.01 Other | | 0.6626 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 480606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480606 -486.01588 -486.01588 136.44174 -163.52743 -11.844919 584.69756 -486.01588 0 480700 -486.01666 -486.01666 11.709695 17.946987 9.2250535 7.9570439 -486.01666 0 480800 -486.01666 -486.01666 -0.74101278 0.72976469 -3.2506568 0.2978538 -486.01666 0 480900 -486.01666 -486.01666 -0.14826368 1.1426464 -0.6241137 -0.96332376 -486.01666 0 481000 -486.01666 -486.01666 -0.42486257 -0.92576147 -0.81161801 0.46279176 -486.01666 0 481100 -486.01666 -486.01666 0.039110586 0.055959447 0.061580215 -0.00020790498 -486.01666 0 481200 -486.01666 -486.01666 -0.0045158959 -0.0033500036 -0.011832848 0.0016351637 -486.01666 0 481300 -486.01666 -486.01666 0.0085245824 0.013136574 0.013747027 -0.0013098544 -486.01666 0 481400 -486.01666 -486.01666 5.6117284e-08 -1.3022491e-07 1.4576325e-08 2.8400044e-07 -486.01666 0 481500 -486.01666 -486.01666 -5.3804121e-08 -9.3886605e-08 -2.4141267e-08 -4.338449e-08 -486.01666 0 481600 -486.01666 -486.01666 -1.8174107e-08 -1.8301527e-08 -3.0587772e-09 -3.3162018e-08 -486.01666 0 481643 -486.01666 -486.01666 -1.1994162e-08 -1.7697764e-08 -2.2734242e-08 4.4495194e-09 -486.01666 0 Loop time of 20.0223 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.015882313 -486.01666367 -486.01666367 Force two-norm initial, final = 0.509193 2.54211e-11 Force max component initial, final = 0.464705 1.80698e-11 Final line search alpha, max atom move = 1 1.80698e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.639 | 17.639 | 17.639 | 0.0 | 88.10 Neigh | 0.45078 | 0.45078 | 0.45078 | 0.0 | 2.25 Comm | 0.53087 | 0.53087 | 0.53087 | 0.0 | 2.65 Output | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.08 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.382 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 481643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481643 -485.91578 -485.91578 207.66534 -412.63107 33.926211 1001.7009 -485.91578 0 481700 -485.9179 -485.9179 100.55328 39.817493 165.69787 96.144478 -485.9179 0 481800 -485.91798 -485.91798 -5.3649352 -3.177659 -4.9279924 -7.9891542 -485.91798 0 481900 -485.91798 -485.91798 0.48798846 0.076079229 0.96103982 0.42684632 -485.91798 0 482000 -485.91798 -485.91798 -0.0083628726 -0.050160032 -0.0062543757 0.03132579 -485.91798 0 482100 -485.91798 -485.91798 2.6892306e-05 -0.00010354734 0.00014343362 4.0790639e-05 -485.91798 0 482200 -485.91798 -485.91798 -8.427739e-08 -3.6654962e-07 3.3165777e-07 -2.1794032e-07 -485.91798 0 482236 -485.91798 -485.91798 -4.8652323e-09 -9.1442291e-09 -5.9406917e-09 4.8922381e-10 -485.91798 0 Loop time of 11.6487 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.915780423 -485.917978058 -485.917978058 Force two-norm initial, final = 0.903401 1.31111e-11 Force max component initial, final = 0.796193 7.27054e-12 Final line search alpha, max atom move = 1 7.27054e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.348 | 10.348 | 10.348 | 0.0 | 88.84 Neigh | 0.45867 | 0.45867 | 0.45867 | 0.0 | 3.94 Comm | 0.25135 | 0.25135 | 0.25135 | 0.0 | 2.16 Output | 0.020686 | 0.020686 | 0.020686 | 0.0 | 0.18 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 0.5685 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 482236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482236 -485.78506 -485.78506 271.31313 -591.99908 81.807831 1324.1306 -485.78506 0 482300 -485.78871 -485.78871 110.81871 161.92697 68.145946 102.38322 -485.78871 0 482400 -485.78876 -485.78876 -0.94684183 -0.62608642 -1.3773508 -0.83708828 -485.78876 0 482500 -485.78876 -485.78876 0.19872055 0.089993472 0.20327012 0.30289806 -485.78876 0 482600 -485.78876 -485.78876 -0.50015731 -0.63564093 -0.68419596 -0.18063503 -485.78876 0 482700 -485.78877 -485.78877 0.068821675 0.14174795 -0.04417226 0.10888933 -485.78877 0 482800 -485.78877 -485.78877 0.039561008 0.098780529 -0.042677128 0.062579622 -485.78877 0 482900 -485.78877 -485.78877 0.01894632 0.0016972123 0.0012965936 0.053845155 -485.78877 0 483000 -485.78877 -485.78877 -0.0026740257 -0.0026008263 -0.0027943582 -0.0026268927 -485.78877 0 483085 -485.78877 -485.78877 -0.00017548218 -0.00018123133 -0.00015933865 -0.00018587656 -485.78877 0 Loop time of 16.4848 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.785057715 -485.788765012 -485.788765012 Force two-norm initial, final = 1.2089 2.48139e-07 Force max component initial, final = 1.05261 1.47738e-07 Final line search alpha, max atom move = 1 1.47738e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.063 | 15.063 | 15.063 | 0.0 | 91.37 Neigh | 0.44721 | 0.44721 | 0.44721 | 0.0 | 2.71 Comm | 0.37394 | 0.37394 | 0.37394 | 0.0 | 2.27 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.01 Other | | 0.5988 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483085 -485.63591 -485.63591 327.38612 -718.57262 136.22797 1564.503 -485.63591 0 483100 -485.63998 -485.63998 -37.895904 -19.38386 -0.48040813 -93.823443 -485.63998 0 483200 -485.64082 -485.64082 1.456251 1.0850702 -2.4981797 5.7818624 -485.64082 0 483300 -485.64083 -485.64083 -3.9913222 -11.26104 -1.5105967 0.79767035 -485.64083 0 483400 -485.64083 -485.64083 0.21495425 0.27435909 0.22630276 0.1442009 -485.64083 0 483500 -485.64083 -485.64083 0.012468485 0.14720518 -0.12118087 0.011381149 -485.64083 0 483502 -485.64083 -485.64083 0.036103072 0.030046959 0.047674883 0.030587373 -485.64083 0 Loop time of 8.52958 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.635913977 -485.64082755 -485.64082755 Force two-norm initial, final = 1.43362 6.21878e-05 Force max component initial, final = 1.2439 3.79086e-05 Final line search alpha, max atom move = 1 3.79086e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2928 | 7.2928 | 7.2928 | 0.0 | 85.50 Neigh | 0.45459 | 0.45459 | 0.45459 | 0.0 | 5.33 Comm | 0.32128 | 0.32128 | 0.32128 | 0.0 | 3.77 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.4598 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 71 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 : 483502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483502 -485.55963 -485.55963 181.18786 -8.1219184 -279.03433 830.71981 -485.55963 0 483600 -485.561 -485.561 -7.8112409 41.949227 -49.288678 -16.094272 -485.561 0 483700 -485.561 -485.561 -0.563522 2.3313593 1.7357559 -5.7576812 -485.561 0 483800 -485.561 -485.561 0.86120403 0.86476932 0.67254228 1.0463005 -485.561 0 483900 -485.561 -485.561 -0.40980332 -0.21353503 -0.5378336 -0.47804134 -485.561 0 483980 -485.561 -485.561 -0.0017240823 -0.0059365355 -0.0077095843 0.0084738729 -485.561 0 Loop time of 9.55901 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.559628136 -485.561004641 -485.561004641 Force two-norm initial, final = 0.730357 1.97924e-05 Force max component initial, final = 0.66062 6.7382e-06 Final line search alpha, max atom move = 1 6.7382e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0724 | 8.0724 | 8.0724 | 0.0 | 84.45 Neigh | 0.57342 | 0.57342 | 0.57342 | 0.0 | 6.00 Comm | 0.35748 | 0.35748 | 0.35748 | 0.0 | 3.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.18 Other | | 0.5382 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 483980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483980 -485.39024 -485.39024 365.239 -769.00808 116.89135 1747.8337 -485.39024 0 484000 -485.39566 -485.39566 -107.71441 -200.03634 -85.620804 -37.486076 -485.39566 0 484100 -485.39627 -485.39627 4.2830665 8.5062338 -8.5291021 12.872068 -485.39627 0 484200 -485.39628 -485.39628 0.88263227 2.1725065 0.4803416 -0.0049512576 -485.39628 0 484300 -485.39628 -485.39628 0.1008499 0.44781117 0.44519474 -0.59045621 -485.39628 0 484400 -485.39628 -485.39628 0.12830789 0.1730879 -0.39760088 0.60943664 -485.39628 0 484500 -485.39628 -485.39628 0.040036032 0.0089598234 0.055671769 0.055476504 -485.39628 0 484563 -485.39628 -485.39628 -0.021701918 -0.027173718 -0.010033382 -0.027898653 -485.39628 0 Loop time of 11.6569 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.390243862 -485.39627907 -485.39627907 Force two-norm initial, final = 1.59018 5.04216e-05 Force max component initial, final = 1.3901 2.21849e-05 Final line search alpha, max atom move = 1 2.21849e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.079 | 10.079 | 10.079 | 0.0 | 86.46 Neigh | 0.54318 | 0.54318 | 0.54318 | 0.0 | 4.66 Comm | 0.34692 | 0.34692 | 0.34692 | 0.0 | 2.98 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.01 Other | | 0.6863 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 484563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484563 -485.23205 -485.23205 338.38494 -763.3802 92.147302 1686.3877 -485.23205 0 484600 -485.23725 -485.23725 33.005283 106.91609 -37.824544 29.924303 -485.23725 0 484700 -485.23756 -485.23756 -0.061573142 0.05563279 0.79938215 -1.0397344 -485.23756 0 484800 -485.23756 -485.23756 1.7852789 3.7396103 2.0230185 -0.40679224 -485.23756 0 484900 -485.23756 -485.23756 0.19370685 0.32516525 0.084022096 0.1719332 -485.23756 0 485000 -485.23756 -485.23756 0.01511843 -0.0090230575 0.026618058 0.027760289 -485.23756 0 485100 -485.23756 -485.23756 0.00055403384 -0.00036964431 0.0037381749 -0.0017064291 -485.23756 0 485200 -485.23756 -485.23756 4.8937517e-05 -0.00014476321 6.1010295e-05 0.00023056546 -485.23756 0 485300 -485.23756 -485.23756 -1.5493993e-05 -2.2104661e-05 -8.1305382e-06 -1.6246779e-05 -485.23756 0 485335 -485.23756 -485.23756 4.0707149e-08 4.8524437e-08 3.1264368e-08 4.2332642e-08 -485.23756 0 Loop time of 15.1335 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 = -485.232051685 -485.237563623 -485.237563623 Force two-norm initial, final = 1.54023 1.28154e-10 Force max component initial, final = 1.34155 3.86206e-11 Final line search alpha, max atom move = 1 3.86206e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.398 | 13.398 | 13.398 | 0.0 | 88.53 Neigh | 0.54959 | 0.54959 | 0.54959 | 0.0 | 3.63 Comm | 0.46971 | 0.46971 | 0.46971 | 0.0 | 3.10 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.01 Other | | 0.7143 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 485335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485335 -485.0884 -485.0884 321.24171 -703.59931 98.084477 1569.24 -485.0884 0 485400 -485.09291 -485.09291 5.6477635 -1.5569695 10.712617 7.787643 -485.09291 0 485500 -485.093 -485.093 -1.443404 -1.4710845 1.0599577 -3.9190851 -485.093 0 485600 -485.09301 -485.09301 -1.3542349 0.73822078 -3.1709152 -1.6300104 -485.09301 0 485700 -485.09301 -485.09301 -0.0030081243 -0.046310554 0.046358703 -0.0090725217 -485.09301 0 485800 -485.09301 -485.09301 -0.0028125963 -0.0029549595 -0.002273506 -0.0032093234 -485.09301 0 485900 -485.09301 -485.09301 -1.4857277e-05 -1.173752e-05 -1.6259763e-05 -1.6574549e-05 -485.09301 0 486000 -485.09301 -485.09301 1.0791584e-07 2.6551094e-07 2.2543236e-08 3.5693362e-08 -485.09301 0 486053 -485.09301 -485.09301 1.0511756e-08 7.0485324e-09 7.0538852e-09 1.743285e-08 -485.09301 0 Loop time of 14.2514 on 1 procs for 718 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 = -485.08839518 -485.093005197 -485.093005197 Force two-norm initial, final = 1.42969 2.22517e-11 Force max component initial, final = 1.24864 1.38694e-11 Final line search alpha, max atom move = 1 1.38694e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.854 | 11.854 | 11.854 | 0.0 | 83.18 Neigh | 0.6326 | 0.6326 | 0.6326 | 0.0 | 4.44 Comm | 0.56572 | 0.56572 | 0.56572 | 0.0 | 3.97 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.01 Other | | 1.197 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 486053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486053 -484.96543 -484.96543 268.57108 -622.72281 86.515905 1341.9202 -484.96543 0 486100 -484.96872 -484.96872 -51.638826 -47.420548 -25.460374 -82.035556 -484.96872 0 486200 -484.96882 -484.96882 8.7741194 4.1496001 11.344421 10.828337 -484.96882 0 486300 -484.96883 -484.96883 3.6257505 2.6954268 1.5741638 6.607661 -484.96883 0 486400 -484.96883 -484.96883 -0.01691803 -0.028644574 -0.027034351 0.0049248333 -484.96883 0 486500 -484.96883 -484.96883 -1.8525157e-06 -1.2984368e-06 -1.5225e-05 1.0965889e-05 -484.96883 0 486600 -484.96883 -484.96883 -2.7400307e-07 -9.1863144e-08 -4.5132462e-07 -2.7882143e-07 -484.96883 0 486640 -484.96883 -484.96883 -3.8664228e-08 1.4100598e-08 -1.0412826e-07 -2.5965026e-08 -484.96883 0 Loop time of 11.7173 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.965434726 -484.968828668 -484.968828668 Force two-norm initial, final = 1.22986 9.18179e-11 Force max component initial, final = 1.06799 8.2881e-11 Final line search alpha, max atom move = 1 8.2881e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 87.71 Neigh | 0.42537 | 0.42537 | 0.42537 | 0.0 | 3.63 Comm | 0.30526 | 0.30526 | 0.30526 | 0.0 | 2.61 Output | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.14 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.01 Other | | 0.6917 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 486640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486640 -484.86734 -484.86734 233.50973 -483.96639 73.81952 1110.676 -484.86734 0 486700 -484.86949 -484.86949 3.6713602 26.165937 -2.1761934 -12.975663 -484.86949 0 486800 -484.86956 -484.86956 -0.10101185 1.2206632 0.024650617 -1.5483493 -484.86956 0 486900 -484.86956 -484.86956 0.03891271 -2.8858855 0.56833691 2.4342867 -484.86956 0 487000 -484.86956 -484.86956 0.012177708 0.019140232 0.027457789 -0.010064896 -484.86956 0 487100 -484.86956 -484.86956 -0.04235184 -0.026183735 -0.039545559 -0.061326225 -484.86956 0 487200 -484.86956 -484.86956 7.8602693e-05 9.3435653e-05 5.3445114e-05 8.8927313e-05 -484.86956 0 487300 -484.86956 -484.86956 -2.1842348e-07 -4.4246603e-06 7.3649344e-07 3.0328964e-06 -484.86956 0 487400 -484.86956 -484.86956 1.2233518e-08 1.3541693e-08 4.5161977e-08 -2.2003118e-08 -484.86956 0 487471 -484.86956 -484.86956 -5.9161302e-10 9.4393853e-11 1.8857949e-09 -3.7550278e-09 -484.86956 0 Loop time of 16.4556 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 = -484.867341901 -484.869556815 -484.869556815 Force two-norm initial, final = 1.00598 6.66454e-12 Force max component initial, final = 0.884118 2.98884e-12 Final line search alpha, max atom move = 1 2.98884e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.254 | 14.254 | 14.254 | 0.0 | 86.62 Neigh | 0.66125 | 0.66125 | 0.66125 | 0.0 | 4.02 Comm | 0.4964 | 0.4964 | 0.4964 | 0.0 | 3.02 Output | 0.020771 | 0.020771 | 0.020771 | 0.0 | 0.13 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.13 Other | | 1.001 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487471 -484.79686 -484.79686 167.59413 -356.38934 59.946577 799.22515 -484.79686 0 487500 -484.79793 -484.79793 11.413969 29.426815 6.655054 -1.839963 -484.79793 0 487600 -484.79801 -484.79801 9.0973738 14.120858 -2.6715855 15.842849 -484.79801 0 487700 -484.79802 -484.79802 -0.50409842 1.6019185 -4.5081694 1.3939556 -484.79802 0 487800 -484.79802 -484.79802 0.058555895 0.0020349656 0.1647408 0.0088919201 -484.79802 0 487900 -484.79802 -484.79802 -0.0117045 -0.024288118 -0.028621247 0.017795866 -484.79802 0 487970 -484.79802 -484.79802 -0.0027996608 -0.010372216 -0.01118147 0.013154704 -484.79802 0 Loop time of 10.5037 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.796860651 -484.798018304 -484.798018304 Force two-norm initial, final = 0.726993 1.62136e-05 Force max component initial, final = 0.636302 1.04726e-05 Final line search alpha, max atom move = 1 1.04726e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5569 | 8.5569 | 8.5569 | 0.0 | 81.47 Neigh | 0.94771 | 0.94771 | 0.94771 | 0.0 | 9.02 Comm | 0.28313 | 0.28313 | 0.28313 | 0.0 | 2.70 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.01 Other | | 0.7146 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 114 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 : 487970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487970 -484.75573 -484.75573 97.265001 -208.45492 28.49917 471.75075 -484.75573 0 488000 -484.75611 -484.75611 1.0957581 -8.100854 16.075628 -4.6874994 -484.75611 0 488100 -484.75614 -484.75614 -0.93739756 0.56182246 -5.5267241 2.1527089 -484.75614 0 488200 -484.75614 -484.75614 0.097996392 0.61333748 0.51284064 -0.83218894 -484.75614 0 488300 -484.75614 -484.75614 -0.11003828 -0.15803001 -0.022317617 -0.1497672 -484.75614 0 488400 -484.75614 -484.75614 -0.18493882 -0.017170128 -0.37375467 -0.16389166 -484.75614 0 488500 -484.75614 -484.75614 -0.0004555261 -0.00014628496 0.0010189271 -0.0022392204 -484.75614 0 488600 -484.75614 -484.75614 -0.00010845835 -1.1086965e-05 -0.00019065258 -0.00012363549 -484.75614 0 488700 -484.75614 -484.75614 4.0656162e-05 5.9583962e-05 4.3793718e-05 1.8590806e-05 -484.75614 0 488752 -484.75614 -484.75614 3.0382841e-08 3.0538792e-08 3.8250802e-08 2.2358929e-08 -484.75614 0 Loop time of 15.103 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.755729785 -484.756138995 -484.756138995 Force two-norm initial, final = 0.428338 5.012e-11 Force max component initial, final = 0.375629 3.04583e-11 Final line search alpha, max atom move = 1 3.04583e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.528 | 13.528 | 13.528 | 0.0 | 89.57 Neigh | 0.17567 | 0.17567 | 0.17567 | 0.0 | 1.16 Comm | 0.47246 | 0.47246 | 0.47246 | 0.0 | 3.13 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.038477 | 0.038477 | 0.038477 | 0.0 | 0.25 Other | | 0.8876 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 488752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488752 -484.74495 -484.74495 32.83007 -48.061052 4.1503275 142.40094 -484.74495 0 488800 -484.745 -484.745 3.0731348 9.0492742 -1.1597221 1.3298524 -484.745 0 488900 -484.745 -484.745 0.31090741 0.16236374 0.80376464 -0.03340614 -484.745 0 489000 -484.745 -484.745 0.015167848 0.02638657 0.032739858 -0.013622884 -484.745 0 489100 -484.745 -484.745 0.0046824939 0.014262357 0.0036682961 -0.0038831711 -484.745 0 489200 -484.745 -484.745 7.5991406e-06 -1.907462e-05 3.7927772e-05 3.9442694e-06 -484.745 0 489300 -484.745 -484.745 2.6938524e-07 1.0510618e-07 4.6258459e-07 2.4046495e-07 -484.745 0 489400 -484.745 -484.745 -5.4468206e-09 -7.3333572e-09 1.7972289e-09 -1.0804333e-08 -484.745 0 489500 -484.745 -484.745 -3.1754262e-09 -2.2128814e-11 -6.8869185e-09 -2.6172314e-09 -484.745 0 489533 -484.745 -484.745 1.4212506e-09 1.832758e-09 8.1304511e-10 1.6179487e-09 -484.745 0 Loop time of 15.0389 on 1 procs for 781 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 = -484.744952916 -484.744997178 -484.744997178 Force two-norm initial, final = 0.125978 2.60394e-12 Force max component initial, final = 0.113394 1.45948e-12 Final line search alpha, max atom move = 1 1.45948e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.694 | 13.694 | 13.694 | 0.0 | 91.06 Neigh | 0.036875 | 0.036875 | 0.036875 | 0.0 | 0.25 Comm | 0.37698 | 0.37698 | 0.37698 | 0.0 | 2.51 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.01 Other | | 0.9286 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 489533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489533 -484.76462 -484.76462 -34.985786 113.72481 -12.594338 -206.08783 -484.76462 0 489600 -484.76471 -484.76471 -1.9737745 -2.5271598 -2.5557373 -0.83842633 -484.76471 0 489700 -484.76471 -484.76471 1.948967 1.5064996 1.5508246 2.7895769 -484.76471 0 489800 -484.76471 -484.76471 -0.36224666 -1.1760519 0.082971236 0.0063406377 -484.76471 0 489900 -484.76471 -484.76471 -0.016158956 0.0026072338 0.0036275485 -0.05471165 -484.76471 0 490000 -484.76471 -484.76471 0.0049841585 0.017681393 -0.0052848183 0.0025559013 -484.76471 0 490100 -484.76471 -484.76471 7.9265943e-06 4.3360556e-05 -0.00011536483 9.5784056e-05 -484.76471 0 490200 -484.76471 -484.76471 -2.6802898e-06 -1.8743799e-05 -1.222161e-05 2.2924539e-05 -484.76471 0 490300 -484.76471 -484.76471 1.3075278e-07 -1.3323242e-07 -4.5861979e-07 9.8411053e-07 -484.76471 0 490332 -484.76471 -484.76471 4.0479334e-08 5.3900211e-08 3.9092127e-08 2.8445663e-08 -484.76471 0 Loop time of 15.3543 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.764615008 -484.764713328 -484.764713328 Force two-norm initial, final = 0.196665 7.11966e-11 Force max component initial, final = 0.164111 4.29192e-11 Final line search alpha, max atom move = 1 4.29192e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.995 | 13.995 | 13.995 | 0.0 | 91.15 Neigh | 0.14548 | 0.14548 | 0.14548 | 0.0 | 0.95 Comm | 0.32924 | 0.32924 | 0.32924 | 0.0 | 2.14 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.022185 | 0.022185 | 0.022185 | 0.0 | 0.14 Other | | 0.8618 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 490332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490332 -484.8144 -484.8144 -97.379084 267.83301 -34.961748 -525.00851 -484.8144 0 490400 -484.81494 -484.81494 -20.318899 -31.711719 -1.8805797 -27.364398 -484.81494 0 490500 -484.81495 -484.81495 -0.98702128 -0.84410539 -1.1322487 -0.98470978 -484.81495 0 490600 -484.81495 -484.81495 -0.57758312 -2.0166444 -0.095595859 0.37949087 -484.81495 0 490700 -484.81495 -484.81495 -0.056352412 -0.22604207 -0.070031581 0.12701641 -484.81495 0 490800 -484.81495 -484.81495 0.053869871 0.033261422 0.063133768 0.065214421 -484.81495 0 490900 -484.81495 -484.81495 -0.0024821198 -0.0025859883 -0.0043392768 -0.00052109427 -484.81495 0 490954 -484.81495 -484.81495 0.00034436942 0.00058603892 0.00086006946 -0.00041300013 -484.81495 0 Loop time of 12.2369 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.814399809 -484.814947728 -484.814947728 Force two-norm initial, final = 0.489917 9.04268e-07 Force max component initial, final = 0.418062 6.84843e-07 Final line search alpha, max atom move = 1 6.84843e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.876 | 10.876 | 10.876 | 0.0 | 88.88 Neigh | 0.34615 | 0.34615 | 0.34615 | 0.0 | 2.83 Comm | 0.35018 | 0.35018 | 0.35018 | 0.0 | 2.86 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.01 Other | | 0.6625 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 490954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490954 -484.89285 -484.89285 -179.21471 372.34924 -58.323707 -851.66967 -484.89285 0 491000 -484.89416 -484.89416 12.289853 21.629909 -18.99675 34.236399 -484.89416 0 491100 -484.89422 -484.89422 4.6463253 6.8866707 6.056512 0.99579334 -484.89422 0 491200 -484.89422 -484.89422 0.65786021 -0.35756192 2.932932 -0.60178947 -484.89422 0 491300 -484.89422 -484.89422 0.68529585 0.039164812 0.20459084 1.8121319 -484.89422 0 491400 -484.89422 -484.89422 0.24229264 0.1376182 0.17876246 0.41049725 -484.89422 0 491451 -484.89422 -484.89422 -0.0050581189 0.010726967 -0.021469228 -0.0044320963 -484.89422 0 Loop time of 9.93471 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.892847137 -484.894221053 -484.894221053 Force two-norm initial, final = 0.772384 2.00316e-05 Force max component initial, final = 0.678132 1.70933e-05 Final line search alpha, max atom move = 1 1.70933e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5576 | 8.5576 | 8.5576 | 0.0 | 86.14 Neigh | 0.38152 | 0.38152 | 0.38152 | 0.0 | 3.84 Comm | 0.30045 | 0.30045 | 0.30045 | 0.0 | 3.02 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.01 Other | | 0.6938 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 491451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491451 -484.99804 -484.99804 -227.2646 500.41415 -63.225661 -1118.9823 -484.99804 0 491500 -485.00035 -485.00035 36.04253 -20.851454 -81.00274 209.98178 -485.00035 0 491600 -485.00046 -485.00046 -3.8340739 -4.3005295 -0.72685762 -6.4748347 -485.00046 0 491700 -485.00046 -485.00046 -1.0865181 -1.0708389 -1.3777931 -0.81092245 -485.00046 0 491800 -485.00046 -485.00046 0.77650964 0.38237364 0.84170224 1.1054531 -485.00046 0 491900 -485.00046 -485.00046 0.075301507 -0.0010457898 0.47612398 -0.24917366 -485.00046 0 492000 -485.00046 -485.00046 -0.14902326 -0.1089522 -0.16778518 -0.17033241 -485.00046 0 492100 -485.00046 -485.00046 -0.0058704806 -0.0063734505 -0.036565202 0.02532721 -485.00046 0 492200 -485.00046 -485.00046 -0.00078601372 -0.0012881799 -0.0010259027 -4.3958538e-05 -485.00046 0 492300 -485.00046 -485.00046 5.5732227e-08 -8.5389691e-07 1.0606663e-06 -3.9572729e-08 -485.00046 0 Loop time of 16.7036 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.998044095 -485.000461588 -485.000461588 Force two-norm initial, final = 1.01814 1.09955e-09 Force max component initial, final = 0.890861 8.4435e-10 Final line search alpha, max atom move = 1 8.4435e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.912 | 14.912 | 14.912 | 0.0 | 89.28 Neigh | 0.37181 | 0.37181 | 0.37181 | 0.0 | 2.23 Comm | 0.49945 | 0.49945 | 0.49945 | 0.0 | 2.99 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.12 Modify | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.13 Other | | 0.8769 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 492300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492300 -485.12669 -485.12669 -258.67112 631.98785 -71.688423 -1336.3128 -485.12669 0 492400 -485.13022 -485.13022 -12.14988 -7.1841985 -20.075513 -9.1899301 -485.13022 0 492500 -485.13025 -485.13025 3.8433621 1.3761865 7.121886 3.032014 -485.13025 0 492600 -485.13025 -485.13025 0.12309191 0.12969236 0.065275392 0.17430799 -485.13025 0 492700 -485.13025 -485.13025 -0.0086837324 -0.01899387 -0.021859527 0.0148022 -485.13025 0 492800 -485.13025 -485.13025 2.2660043e-05 -3.7382765e-05 8.934998e-05 1.6012912e-05 -485.13025 0 492900 -485.13025 -485.13025 -4.0933894e-09 -1.8517488e-08 -1.7909456e-09 8.0282655e-09 -485.13025 0 492945 -485.13025 -485.13025 2.6590632e-08 4.6165221e-08 -3.9404139e-09 3.7547089e-08 -485.13025 0 Loop time of 13.1195 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.126694734 -485.130248899 -485.130248899 Force two-norm initial, final = 1.22767 5.03366e-11 Force max component initial, final = 1.06371 3.67334e-11 Final line search alpha, max atom move = 1 3.67334e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.155 | 11.155 | 11.155 | 0.0 | 85.02 Neigh | 0.81187 | 0.81187 | 0.81187 | 0.0 | 6.19 Comm | 0.4343 | 0.4343 | 0.4343 | 0.0 | 3.31 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.16 Modify | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.17 Other | | 0.6762 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 492945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492945 -485.27415 -485.27415 -323.77155 664.47551 -90.514222 -1545.276 -485.27415 0 493000 -485.27872 -485.27872 58.006273 90.380888 -88.10315 171.74108 -485.27872 0 493100 -485.27889 -485.27889 3.834958 -1.1319887 6.6519558 5.9849069 -485.27889 0 493200 -485.27889 -485.27889 -0.90241604 -0.711766 -3.0424955 1.0470133 -485.27889 0 493300 -485.27889 -485.27889 0.24744006 0.32922773 0.092630772 0.32046166 -485.27889 0 493400 -485.27889 -485.27889 -0.00037246157 0.00068683248 -0.0012500791 -0.00055413805 -485.27889 0 493418 -485.27889 -485.27889 -0.0015928486 0.0027831575 -0.0040345433 -0.0035271602 -485.27889 0 Loop time of 9.6727 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.274145071 -485.278892407 -485.278892407 Force two-norm initial, final = 1.39733 1.08648e-05 Force max component initial, final = 1.22981 3.21047e-06 Final line search alpha, max atom move = 1 3.21047e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1743 | 8.1743 | 8.1743 | 0.0 | 84.51 Neigh | 0.63393 | 0.63393 | 0.63393 | 0.0 | 6.55 Comm | 0.18307 | 0.18307 | 0.18307 | 0.0 | 1.89 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.01 Other | | 0.6801 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 493418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493418 -485.43452 -485.43452 -347.36934 706.03227 -97.363861 -1650.7764 -485.43452 0 493500 -485.43995 -485.43995 -50.811545 -74.259785 -34.590701 -43.584149 -485.43995 0 493600 -485.44004 -485.44004 -3.3444317 -1.2381708 -5.6482358 -3.1468886 -485.44004 0 493700 -485.44005 -485.44005 -0.10789292 -0.41292884 0.10065908 -0.011408994 -485.44005 0 493800 -485.44005 -485.44005 0.011425867 -0.015890524 -0.22298155 0.27314967 -485.44005 0 493900 -485.44005 -485.44005 -0.00046823917 0.00082745965 -0.0015832105 -0.00064896666 -485.44005 0 494000 -485.44005 -485.44005 -2.1174241e-05 -5.3288454e-06 -3.6052704e-05 -2.2141173e-05 -485.44005 0 494100 -485.44005 -485.44005 5.3489983e-10 2.5077722e-08 -2.0482916e-08 -2.990107e-09 -485.44005 0 494200 -485.44005 -485.44005 -1.2014457e-08 -4.3957722e-08 -1.189106e-08 1.9805411e-08 -485.44005 0 494254 -485.44005 -485.44005 -5.2803804e-09 -9.7426977e-09 -1.9254471e-09 -4.1729963e-09 -485.44005 0 Loop time of 16.7009 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 = -485.43451913 -485.440045806 -485.440045806 Force two-norm initial, final = 1.49208 1.06578e-11 Force max component initial, final = 1.31347 7.7481e-12 Final line search alpha, max atom move = 1 7.7481e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 86.44 Neigh | 0.8096 | 0.8096 | 0.8096 | 0.0 | 4.85 Comm | 0.39536 | 0.39536 | 0.39536 | 0.0 | 2.37 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0425 | 0.0425 | 0.0425 | 0.0 | 0.25 Other | | 1.017 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 494254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494254 -485.59921 -485.59921 -364.78413 694.96877 -100.08442 -1689.2367 -485.59921 0 494300 -485.60459 -485.60459 20.96567 -28.848205 -145.06788 236.81309 -485.60459 0 494400 -485.60504 -485.60504 -1.8900851 -30.726768 -8.1687279 33.225241 -485.60504 0 494500 -485.60505 -485.60505 -1.4497116 1.33927 -2.0773967 -3.6110079 -485.60505 0 494600 -485.60505 -485.60505 -2.7485733 -0.81383665 -2.5257161 -4.9061672 -485.60505 0 494700 -485.60505 -485.60505 -0.074169435 -0.1340851 -0.10462156 0.016198355 -485.60505 0 494800 -485.60505 -485.60505 -0.2022908 -0.23064032 -0.12944192 -0.24679015 -485.60505 0 494900 -485.60505 -485.60505 -0.022469975 -0.031715189 -0.0073373485 -0.028357387 -485.60505 0 495000 -485.60505 -485.60505 5.349784e-05 0.0013438763 0.00093839451 -0.0021217772 -485.60505 0 495089 -485.60505 -485.60505 -7.5952294e-08 1.9342502e-07 -7.535854e-07 3.323035e-07 -485.60505 0 Loop time of 16.9326 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 = -485.599211135 -485.605049129 -485.605049129 Force two-norm initial, final = 1.51797 7.60352e-10 Force max component initial, final = 1.34376 5.99383e-10 Final line search alpha, max atom move = 1 5.99383e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.74 | 14.74 | 14.74 | 0.0 | 87.05 Neigh | 0.84648 | 0.84648 | 0.84648 | 0.0 | 5.00 Comm | 0.46856 | 0.46856 | 0.46856 | 0.0 | 2.77 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.13 Other | | 0.8554 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 100 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 : 495089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495089 -485.75788 -485.75788 -328.24427 627.20317 -49.970579 -1561.9654 -485.75788 0 495100 -485.76184 -485.76184 104.7205 -82.34661 302.0167 94.4914 -485.76184 0 495200 -485.76312 -485.76312 -59.376305 -67.808132 -20.287043 -90.033741 -485.76312 0 495300 -485.76318 -485.76318 -0.45260209 0.30445775 -0.012965829 -1.6492982 -485.76318 0 495400 -485.76318 -485.76318 0.57526215 0.36655334 0.42710634 0.93212677 -485.76318 0 495500 -485.76318 -485.76318 -0.0020580193 -0.00684181 0.003001926 -0.002334174 -485.76318 0 495600 -485.76318 -485.76318 -1.7467794e-05 2.3489444e-05 -0.0001779119 0.00010201907 -485.76318 0 495700 -485.76318 -485.76318 1.8145307e-07 1.1111076e-07 2.4504143e-07 1.8820702e-07 -485.76318 0 495760 -485.76318 -485.76318 -2.2177934e-07 -3.3566335e-07 -1.5731266e-07 -1.72362e-07 -485.76318 0 Loop time of 13.839 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.757881543 -485.763184846 -485.763184846 Force two-norm initial, final = 1.40122 3.26976e-10 Force max component initial, final = 1.24221 2.66819e-10 Final line search alpha, max atom move = 1 2.66819e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 84.82 Neigh | 0.79409 | 0.79409 | 0.79409 | 0.0 | 5.74 Comm | 0.30021 | 0.30021 | 0.30021 | 0.0 | 2.17 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 1.004 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 106 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 : 495760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495760 -485.8986 -485.8986 -297.55313 494.14743 -13.243254 -1373.5636 -485.8986 0 495800 -485.90233 -485.90233 -89.261785 -221.90056 -39.937723 -5.9470722 -485.90233 0 495900 -485.90272 -485.90272 18.999145 29.85166 13.155275 13.9905 -485.90272 0 496000 -485.90274 -485.90274 0.93995881 1.1376306 -0.56193767 2.2441835 -485.90274 0 496100 -485.90274 -485.90274 -1.8142553 -2.0073928 0.11247695 -3.5478501 -485.90274 0 496200 -485.90274 -485.90274 -0.043734525 -0.0063076439 -0.031517006 -0.093378926 -485.90274 0 496300 -485.90274 -485.90274 0.00037649159 -0.00031489166 0.00083881373 0.0006055527 -485.90274 0 496400 -485.90274 -485.90274 6.7372252e-06 1.4298459e-05 1.1008277e-05 -5.0950598e-06 -485.90274 0 496500 -485.90274 -485.90274 -1.1312384e-08 -1.4251962e-08 -9.4659682e-09 -1.0219221e-08 -485.90274 0 496501 -485.90274 -485.90274 1.282724e-08 -1.1682945e-08 -8.2085412e-09 5.8373206e-08 -485.90274 0 Loop time of 15.2241 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 = -485.898601072 -485.902738919 -485.902738919 Force two-norm initial, final = 1.21655 5.00234e-11 Force max component initial, final = 1.09214 4.64209e-11 Final line search alpha, max atom move = 1 4.64209e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.046 | 13.046 | 13.046 | 0.0 | 85.70 Neigh | 0.87026 | 0.87026 | 0.87026 | 0.0 | 5.72 Comm | 0.36331 | 0.36331 | 0.36331 | 0.0 | 2.39 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.01 Other | | 0.9421 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 496501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496501 -486.00933 -486.00933 -244.14702 331.78551 26.199766 -1090.4264 -486.00933 0 496600 -486.01188 -486.01188 -26.438802 15.219757 -60.718107 -33.818055 -486.01188 0 496700 -486.01192 -486.01192 -0.86698121 -5.750561 5.9770787 -2.8274613 -486.01192 0 496800 -486.01192 -486.01192 1.9497386 2.4281878 2.5278269 0.89320129 -486.01192 0 496900 -486.01192 -486.01192 -0.033610779 -0.1950881 0.62519181 -0.53093605 -486.01192 0 497000 -486.01192 -486.01192 0.3771825 0.21409218 0.4152875 0.5021678 -486.01192 0 497100 -486.01192 -486.01192 0.031714745 -0.084088162 0.15789944 0.021332959 -486.01192 0 497191 -486.01192 -486.01192 -0.023439321 -0.10289972 0.012599973 0.019981783 -486.01192 0 Loop time of 14.0916 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 = -486.009330726 -486.011921803 -486.011921803 Force two-norm initial, final = 0.950594 8.68395e-05 Force max component initial, final = 0.866849 8.17755e-05 Final line search alpha, max atom move = 1 8.17755e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.261 | 12.261 | 12.261 | 0.0 | 87.01 Neigh | 0.69159 | 0.69159 | 0.69159 | 0.0 | 4.91 Comm | 0.28814 | 0.28814 | 0.28814 | 0.0 | 2.04 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.15 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.16 Other | | 0.8083 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 94 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 : 497191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497191 -486.07962 -486.07962 -154.73428 119.6733 85.720667 -669.59681 -486.07962 0 497200 -486.08036 -486.08036 -276.25931 -276.72678 -222.6202 -329.43095 -486.08036 0 497300 -486.08064 -486.08064 -4.6134577 -12.450309 21.791345 -23.181409 -486.08064 0 497400 -486.08065 -486.08065 -0.36833633 2.9183259 -3.6014555 -0.42187938 -486.08065 0 497500 -486.08065 -486.08065 -0.55289667 -3.2952989 1.9332049 -0.29659601 -486.08065 0 497600 -486.08065 -486.08065 -0.35855893 0.43687793 -0.39211825 -1.1204365 -486.08065 0 497700 -486.08065 -486.08065 0.0020896352 -0.0060118954 0.0068577443 0.0054230565 -486.08065 0 497777 -486.08065 -486.08065 -0.0067407986 -0.0045135716 -0.0037755301 -0.011933294 -486.08065 0 Loop time of 12.1283 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.079624524 -486.080651537 -486.080651537 Force two-norm initial, final = 0.574753 1.06831e-05 Force max component initial, final = 0.532226 9.48591e-06 Final line search alpha, max atom move = 1 9.48591e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 85.16 Neigh | 0.7169 | 0.7169 | 0.7169 | 0.0 | 5.91 Comm | 0.36946 | 0.36946 | 0.36946 | 0.0 | 3.05 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.7118 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 497777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497777 -486.10256 -486.10256 -47.4212 -94.411786 163.63628 -211.48809 -486.10256 0 497800 -486.10268 -486.10268 -38.840433 -67.352913 -21.129071 -28.039314 -486.10268 0 497900 -486.1027 -486.1027 0.31101557 0.9020409 -0.16137773 0.19238356 -486.1027 0 498000 -486.1027 -486.1027 -0.12026789 -0.89228254 0.39476558 0.13671331 -486.1027 0 498100 -486.1027 -486.1027 -0.054409172 0.27050595 -0.18702753 -0.24670593 -486.1027 0 498200 -486.1027 -486.1027 -0.0003330282 0.00031628047 -0.0010938375 -0.00022152759 -486.1027 0 498300 -486.1027 -486.1027 -5.2164189e-07 -3.2447414e-06 2.9649966e-06 -1.2851809e-06 -486.1027 0 498348 -486.1027 -486.1027 -1.951196e-07 -5.9419535e-07 6.839735e-07 -6.7513697e-07 -486.1027 0 Loop time of 11.2874 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.102561647 -486.102704142 -486.102704142 Force two-norm initial, final = 0.235231 9.12912e-10 Force max component initial, final = 0.168085 5.43556e-10 Final line search alpha, max atom move = 1 5.43556e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9002 | 9.9002 | 9.9002 | 0.0 | 87.71 Neigh | 0.22528 | 0.22528 | 0.22528 | 0.0 | 2.00 Comm | 0.32549 | 0.32549 | 0.32549 | 0.0 | 2.88 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.01 Other | | 0.8349 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 498348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498348 -486.07736 -486.07736 62.526443 -305.59477 232.03291 261.14119 -486.07736 0 498400 -486.07757 -486.07757 -7.05595 -9.2864817 -5.3271759 -6.5541924 -486.07757 0 498500 -486.07757 -486.07757 -2.8507622 -0.59513337 -6.461064 -1.4960892 -486.07757 0 498600 -486.07757 -486.07757 -0.24916001 0.38924786 -1.6816134 0.5448855 -486.07757 0 498700 -486.07757 -486.07757 -0.077320631 0.075376706 -0.32526439 0.017925796 -486.07757 0 498800 -486.07757 -486.07757 4.4224854e-05 0.00079534311 -0.00075697104 9.4302493e-05 -486.07757 0 498900 -486.07757 -486.07757 1.0398757e-07 6.5937086e-07 7.4189406e-07 -1.0893022e-06 -486.07757 0 499000 -486.07757 -486.07757 -3.0308118e-08 -5.3725308e-08 -1.2713996e-08 -2.448505e-08 -486.07757 0 499080 -486.07757 -486.07757 -7.0675453e-09 -3.4089464e-09 -2.01509e-08 2.3572107e-09 -486.07757 0 Loop time of 14.2841 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.077364047 -486.077574893 -486.077574893 Force two-norm initial, final = 0.377021 1.91656e-11 Force max component initial, final = 0.242872 1.60139e-11 Final line search alpha, max atom move = 1 1.60139e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.798 | 12.798 | 12.798 | 0.0 | 89.60 Neigh | 0.22854 | 0.22854 | 0.22854 | 0.0 | 1.60 Comm | 0.30075 | 0.30075 | 0.30075 | 0.0 | 2.11 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.01 Other | | 0.9544 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 499080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499080 -486.00936 -486.00936 147.39185 -510.3268 287.62371 664.87862 -486.00936 0 499100 -486.01027 -486.01027 69.567753 97.80333 47.15726 63.742669 -486.01027 0 499200 -486.01042 -486.01042 1.4972291 0.75897087 2.6191129 1.1136035 -486.01042 0 499300 -486.01043 -486.01043 -0.15968258 0.27428404 -0.36667166 -0.38666011 -486.01043 0 499400 -486.01043 -486.01043 0.3926186 0.29789386 -0.10989102 0.98985297 -486.01043 0 499500 -486.01043 -486.01043 0.00055570232 0.0017156406 -0.00011556636 6.7032768e-05 -486.01043 0 499600 -486.01043 -486.01043 6.8843185e-06 -2.5035765e-05 3.6843842e-05 8.844878e-06 -486.01043 0 499700 -486.01043 -486.01043 1.9840606e-07 3.2097612e-07 1.2646895e-06 -9.904474e-07 -486.01043 0 499800 -486.01043 -486.01043 -1.2971388e-09 9.234119e-09 -2.2833652e-09 -1.084217e-08 -486.01043 0 Loop time of 14.2524 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.00935781 -486.010426934 -486.010426934 Force two-norm initial, final = 0.7284 1.24429e-11 Force max component initial, final = 0.528432 8.61641e-12 Final line search alpha, max atom move = 1 8.61641e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.681 | 12.681 | 12.681 | 0.0 | 88.98 Neigh | 0.49022 | 0.49022 | 0.49022 | 0.0 | 3.44 Comm | 0.22077 | 0.22077 | 0.22077 | 0.0 | 1.55 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.01 Other | | 0.8582 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 499800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499800 -485.90865 -485.90865 213.33615 -700.35041 313.52156 1026.8373 -485.90865 0 499900 -485.91094 -485.91094 -44.014789 -66.827297 -18.023755 -47.193314 -485.91094 0 500000 -485.91095 -485.91095 -3.4540706 -6.6078061 -0.49111481 -3.263291 -485.91095 0 500100 -485.91095 -485.91095 -0.059666367 -0.04448528 -0.13331521 -0.0011986104 -485.91095 0 500200 -485.91095 -485.91095 -0.00083166448 -0.0017319269 8.9918718e-05 -0.00085298526 -485.91095 0 500204 -485.91095 -485.91095 -0.00015318624 -0.0041452056 0.0042365415 -0.00055089468 -485.91095 0 Loop time of 8.29702 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.908648799 -485.910951294 -485.910951294 Force two-norm initial, final = 1.05526 4.98264e-06 Force max component initial, final = 0.816181 3.36731e-06 Final line search alpha, max atom move = 1 3.36731e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0936 | 7.0936 | 7.0936 | 0.0 | 85.50 Neigh | 0.38516 | 0.38516 | 0.38516 | 0.0 | 4.64 Comm | 0.31527 | 0.31527 | 0.31527 | 0.0 | 3.80 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.01 Other | | 0.5019 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 500204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500204 -485.78728 -485.78728 244.3104 -805.57156 320.92614 1217.5766 -485.78728 0 500300 -485.7905 -485.7905 3.0569098 16.461096 -17.927575 10.637208 -485.7905 0 500400 -485.79053 -485.79053 3.1547708 3.825251 4.016061 1.6230004 -485.79053 0 500500 -485.79053 -485.79053 0.67236299 2.3968048 -0.63034878 0.25063291 -485.79053 0 500600 -485.79053 -485.79053 -1.2195667 -1.5242619 -0.97662835 -1.1578098 -485.79053 0 500700 -485.79053 -485.79053 0.035295769 0.024011862 0.04001957 0.041855875 -485.79053 0 500738 -485.79053 -485.79053 -0.024582441 -0.052512465 -0.036275911 0.015041052 -485.79053 0 Loop time of 10.9801 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.787278497 -485.790526494 -485.790526494 Force two-norm initial, final = 1.23376 5.43571e-05 Force max component initial, final = 0.967912 4.17642e-05 Final line search alpha, max atom move = 1 4.17642e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4734 | 9.4734 | 9.4734 | 0.0 | 86.28 Neigh | 0.70576 | 0.70576 | 0.70576 | 0.0 | 6.43 Comm | 0.22565 | 0.22565 | 0.22565 | 0.0 | 2.06 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.01 Other | | 0.5739 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 500738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500738 -485.65731 -485.65731 282.7159 -823.68222 320.98836 1350.8416 -485.65731 0 500800 -485.66101 -485.66101 19.341255 29.449418 20.955738 7.6186088 -485.66101 0 500900 -485.66108 -485.66108 -0.95810909 -0.35350093 3.0297339 -5.5505603 -485.66108 0 501000 -485.66108 -485.66108 -2.254452 -2.1251964 -2.1063197 -2.5318401 -485.66108 0 501100 -485.66108 -485.66108 0.01176164 -0.020649877 0.0015108277 0.054423969 -485.66108 0 501172 -485.66108 -485.66108 -4.688109e-06 -1.7116337e-05 1.4735701e-05 -1.1683691e-05 -485.66108 0 Loop time of 8.80347 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 = -485.657310086 -485.661075951 -485.661075951 Force two-norm initial, final = 1.33284 2.86485e-08 Force max component initial, final = 1.07401 1.36152e-08 Final line search alpha, max atom move = 1 1.36152e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.583 | 7.583 | 7.583 | 0.0 | 86.14 Neigh | 0.49685 | 0.49685 | 0.49685 | 0.0 | 5.64 Comm | 0.22699 | 0.22699 | 0.22699 | 0.0 | 2.58 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.01 Other | | 0.4956 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 501172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501172 -485.52935 -485.52935 278.46397 -800.58912 296.73102 1339.25 -485.52935 0 501200 -485.53266 -485.53266 19.058617 20.868545 20.206917 16.100389 -485.53266 0 501300 -485.53298 -485.53298 1.6814539 -4.0887116 17.568474 -8.4354003 -485.53298 0 501400 -485.53298 -485.53298 -0.39539278 -3.2886136 -0.75256478 2.8550001 -485.53298 0 501500 -485.53298 -485.53298 0.73649973 0.017695621 0.60301959 1.588784 -485.53298 0 501600 -485.53298 -485.53298 0.00077204916 -0.24731899 0.1970362 0.052598931 -485.53298 0 501700 -485.53298 -485.53298 0.003693836 0.0044894862 0.0039833817 0.00260864 -485.53298 0 501800 -485.53298 -485.53298 1.8410401e-05 -2.7417104e-05 -2.9484487e-05 0.0001121328 -485.53298 0 501900 -485.53298 -485.53298 3.5984393e-06 3.3677252e-06 3.4570599e-06 3.9705329e-06 -485.53298 0 501998 -485.53298 -485.53298 -1.6833538e-08 -2.7634653e-08 -1.40383e-08 -8.8276603e-09 -485.53298 0 Loop time of 16.2484 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.529349277 -485.532984235 -485.532984235 Force two-norm initial, final = 1.31183 2.67765e-11 Force max component initial, final = 1.06498 2.19853e-11 Final line search alpha, max atom move = 1 2.19853e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.552 | 14.552 | 14.552 | 0.0 | 89.56 Neigh | 0.36722 | 0.36722 | 0.36722 | 0.0 | 2.26 Comm | 0.4167 | 0.4167 | 0.4167 | 0.0 | 2.56 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.01 Other | | 0.9101 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501998 -485.41204 -485.41204 258.33314 -725.43747 261.29868 1239.1382 -485.41204 0 502000 -485.41239 -485.41239 228.20042 419.38218 226.25523 38.963836 -485.41239 0 502100 -485.41508 -485.41508 -1.6380535 -0.97298266 -8.2620325 4.3208548 -485.41508 0 502200 -485.41509 -485.41509 0.17461812 1.0859052 0.17746304 -0.73951388 -485.41509 0 502300 -485.41509 -485.41509 0.96426256 0.66013264 1.2321185 1.0005365 -485.41509 0 502400 -485.41509 -485.41509 -0.41285532 -0.14331502 -0.35471281 -0.74053814 -485.41509 0 502500 -485.41509 -485.41509 -0.0041994824 -0.0054885762 0.0010316212 -0.008141492 -485.41509 0 502586 -485.41509 -485.41509 -3.3697615e-06 2.6811894e-05 1.2355247e-05 -4.9276425e-05 -485.41509 0 Loop time of 11.7676 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.412037488 -485.415088789 -485.415088789 Force two-norm initial, final = 1.20563 4.62971e-08 Force max component initial, final = 0.985546 3.91872e-08 Final line search alpha, max atom move = 1 3.91872e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.224 | 10.224 | 10.224 | 0.0 | 86.89 Neigh | 0.50891 | 0.50891 | 0.50891 | 0.0 | 4.32 Comm | 0.38651 | 0.38651 | 0.38651 | 0.0 | 3.28 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.01 Other | | 0.6462 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 502586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502586 -485.31223 -485.31223 229.67745 -606.41161 231.54907 1063.8949 -485.31223 0 502600 -485.31407 -485.31407 -10.54353 17.609043 -16.770021 -32.469611 -485.31407 0 502700 -485.31445 -485.31445 12.935583 20.43998 10.897417 7.4693514 -485.31445 0 502800 -485.31446 -485.31446 1.3323574 0.5620699 4.473825 -1.0388228 -485.31446 0 502900 -485.31446 -485.31446 -0.050503459 -0.13097595 0.58951814 -0.61005256 -485.31446 0 503000 -485.31446 -485.31446 -0.090554287 -0.11886912 -0.014603511 -0.13819023 -485.31446 0 503100 -485.31446 -485.31446 -0.03278992 -0.092656981 -0.10046842 0.094755639 -485.31446 0 503200 -485.31446 -485.31446 0.0017613993 0.0038586348 -0.0042295322 0.0056550954 -485.31446 0 503300 -485.31446 -485.31446 4.909735e-05 0.0096467039 -0.0051066769 -0.004392735 -485.31446 0 503357 -485.31446 -485.31446 -1.9022519e-07 1.4956156e-06 -3.2447362e-06 1.178445e-06 -485.31446 0 Loop time of 15.3394 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.312230809 -485.314457724 -485.314457724 Force two-norm initial, final = 1.02968 4.01328e-09 Force max component initial, final = 0.846307 2.58125e-09 Final line search alpha, max atom move = 1 2.58125e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 88.29 Neigh | 0.45398 | 0.45398 | 0.45398 | 0.0 | 2.96 Comm | 0.40214 | 0.40214 | 0.40214 | 0.0 | 2.62 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.022064 | 0.022064 | 0.022064 | 0.0 | 0.14 Other | | 0.918 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 503357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503357 -485.23501 -485.23501 180.0949 -464.0879 163.41544 840.95715 -485.23501 0 503400 -485.23629 -485.23629 -6.7022706 11.907435 -22.197949 -9.8162977 -485.23629 0 503500 -485.23635 -485.23635 0.74319325 0.46624985 0.78246787 0.98086203 -485.23635 0 503600 -485.23636 -485.23636 0.13807276 0.23303389 0.12991758 0.051266818 -485.23636 0 503700 -485.23636 -485.23636 0.012568419 -0.011105094 0.011441698 0.037368651 -485.23636 0 503800 -485.23636 -485.23636 4.2788025e-07 1.567233e-05 -1.8122767e-05 3.7340781e-06 -485.23636 0 503900 -485.23636 -485.23636 2.8926598e-07 -5.2009905e-08 6.3179415e-07 2.8801371e-07 -485.23636 0 503923 -485.23636 -485.23636 -3.7566094e-09 -1.7397429e-08 1.7414733e-08 -1.1287131e-08 -485.23636 0 Loop time of 11.279 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.23500552 -485.23635574 -485.23635574 Force two-norm initial, final = 0.804786 3.98748e-11 Force max component initial, final = 0.669066 1.38558e-11 Final line search alpha, max atom move = 1 1.38558e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6489 | 9.6489 | 9.6489 | 0.0 | 85.55 Neigh | 0.40588 | 0.40588 | 0.40588 | 0.0 | 3.60 Comm | 0.31142 | 0.31142 | 0.31142 | 0.0 | 2.76 Output | 0.016627 | 0.016627 | 0.016627 | 0.0 | 0.15 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.01 Other | | 0.8949 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 503923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503923 -485.18335 -485.18335 127.72974 -301.63998 109.13974 575.68946 -485.18335 0 504000 -485.18397 -485.18397 -1.3769126 -2.1280744 -3.5208782 1.5182149 -485.18397 0 504100 -485.18398 -485.18398 -0.70317397 0.20183893 -1.0387743 -1.2725865 -485.18398 0 504200 -485.18398 -485.18398 -1.6586773 -2.2198428 -1.3907598 -1.3654292 -485.18398 0 504300 -485.18398 -485.18398 0.60756372 -0.0048686146 1.2088589 0.61870088 -485.18398 0 504394 -485.18398 -485.18398 0.0036992053 0.0074247807 -0.0021956511 0.0058684865 -485.18398 0 Loop time of 9.23152 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.18335155 -485.183976345 -485.183976345 Force two-norm initial, final = 0.544256 2.65322e-05 Force max component initial, final = 0.458074 5.9089e-06 Final line search alpha, max atom move = 1 5.9089e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3031 | 8.3031 | 8.3031 | 0.0 | 89.94 Neigh | 0.17088 | 0.17088 | 0.17088 | 0.0 | 1.85 Comm | 0.22392 | 0.22392 | 0.22392 | 0.0 | 2.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.01 Other | | 0.5324 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 504394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504394 -485.15909 -485.15909 63.296136 -135.2083 57.326887 267.76982 -485.15909 0 504400 -485.15918 -485.15918 14.011156 7.9774994 36.769929 -2.7139608 -485.15918 0 504500 -485.15923 -485.15923 -0.46279794 -0.4282331 -0.39408269 -0.56607804 -485.15923 0 504600 -485.15923 -485.15923 -0.13571041 -0.072596816 -0.16950267 -0.16503175 -485.15923 0 504700 -485.15923 -485.15923 -0.17914654 -0.4277653 0.077470472 -0.18714481 -485.15923 0 504800 -485.15923 -485.15923 0.0091736644 -0.024206915 0.016373436 0.035354473 -485.15923 0 Loop time of 7.93904 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.159087299 -485.159232973 -485.159232973 Force two-norm initial, final = 0.25306 3.86611e-05 Force max component initial, final = 0.213081 2.81333e-05 Final line search alpha, max atom move = 1 2.81333e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2747 | 7.2747 | 7.2747 | 0.0 | 91.63 Neigh | 0.19604 | 0.19604 | 0.19604 | 0.0 | 2.47 Comm | 0.15701 | 0.15701 | 0.15701 | 0.0 | 1.98 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.01 Other | | 0.3102 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 504800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504800 -485.1632 -485.1632 8.666571 38.140972 -4.5686965 -7.572563 -485.1632 0 504900 -485.16321 -485.16321 0.37540043 0.5933939 -0.58550501 1.1183124 -485.16321 0 505000 -485.16321 -485.16321 0.10282906 0.43975044 -0.22954084 0.098277568 -485.16321 0 505100 -485.16321 -485.16321 0.10031169 0.19141385 0.045206799 0.064314429 -485.16321 0 505200 -485.16321 -485.16321 0.0078238096 0.062655011 -0.044748416 0.0055648341 -485.16321 0 505300 -485.16321 -485.16321 -0.0004775317 -0.00096715196 0.00030201331 -0.00076745645 -485.16321 0 505400 -485.16321 -485.16321 -6.1760528e-05 -0.00031332715 0.00021881883 -9.0773272e-05 -485.16321 0 505500 -485.16321 -485.16321 -7.1604069e-08 -8.3043265e-07 7.4488026e-07 -1.2925982e-07 -485.16321 0 505537 -485.16321 -485.16321 7.1468846e-07 6.6595781e-06 -6.1469136e-06 1.631401e-06 -485.16321 0 Loop time of 14.0284 on 1 procs for 737 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.163197815 -485.163210435 -485.163210435 Force two-norm initial, final = 0.0389545 7.36629e-09 Force max component initial, final = 0.0303524 5.29963e-09 Final line search alpha, max atom move = 1 5.29963e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.924 | 12.924 | 12.924 | 0.0 | 92.13 Neigh | 0.065281 | 0.065281 | 0.065281 | 0.0 | 0.47 Comm | 0.32245 | 0.32245 | 0.32245 | 0.0 | 2.30 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.7143 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505537 -485.19554 -485.19554 -49.147393 203.04068 -37.912084 -312.57078 -485.19554 0 505600 -485.19576 -485.19576 -7.4749726 -6.6803321 -13.977697 -1.7668885 -485.19576 0 505700 -485.19576 -485.19576 -0.28588901 -0.60129055 -0.26511785 0.0087413591 -485.19576 0 505800 -485.19576 -485.19576 0.043021265 0.090803133 0.049344553 -0.011083892 -485.19576 0 505900 -485.19576 -485.19576 0.0086727868 0.0064040869 0.009784411 0.0098298625 -485.19576 0 505991 -485.19576 -485.19576 -7.7754219e-08 -7.4279358e-08 -1.1054153e-07 -4.8441767e-08 -485.19576 0 Loop time of 8.9076 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.195535503 -485.195763154 -485.195763154 Force two-norm initial, final = 0.311332 1.84665e-09 Force max component initial, final = 0.248744 3.74122e-10 Final line search alpha, max atom move = 1 3.74122e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9151 | 7.9151 | 7.9151 | 0.0 | 88.86 Neigh | 0.21122 | 0.21122 | 0.21122 | 0.0 | 2.37 Comm | 0.27516 | 0.27516 | 0.27516 | 0.0 | 3.09 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.5049 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505991 -485.25471 -485.25471 -114.79866 356.85465 -102.5582 -598.69242 -485.25471 0 506000 -485.25525 -485.25525 -209.43699 -55.956788 -292.114 -280.24018 -485.25525 0 506100 -485.25547 -485.25547 -1.2675213 7.7354263 -16.716189 5.178199 -485.25547 0 506200 -485.25547 -485.25547 0.12042943 0.0055423981 -0.19033028 0.54607619 -485.25547 0 506300 -485.25547 -485.25547 0.65350252 0.62382298 0.88749441 0.44919019 -485.25547 0 506400 -485.25547 -485.25547 0.15058397 0.23274482 0.035344439 0.18366265 -485.25547 0 506500 -485.25547 -485.25547 0.00024170901 -0.0013495805 -0.00050499442 0.0025797019 -485.25547 0 506600 -485.25547 -485.25547 1.6347325e-06 6.1731989e-06 -3.2880407e-06 2.0190393e-06 -485.25547 0 506700 -485.25547 -485.25547 7.6425489e-09 1.4244639e-08 1.0036459e-09 7.6793617e-09 -485.25547 0 506715 -485.25547 -485.25547 -2.9818269e-09 -2.7365638e-09 -1.5497026e-09 -4.6592142e-09 -485.25547 0 Loop time of 14.145 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.254708103 -485.255469766 -485.255469766 Force two-norm initial, final = 0.583338 1.01086e-11 Force max component initial, final = 0.476422 3.70787e-12 Final line search alpha, max atom move = 1 3.70787e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 88.89 Neigh | 0.44758 | 0.44758 | 0.44758 | 0.0 | 3.16 Comm | 0.39236 | 0.39236 | 0.39236 | 0.0 | 2.77 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.01 Other | | 0.73 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 506715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506715 -485.33842 -485.33842 -178.54784 503.43785 -170.04779 -869.03359 -485.33842 0 506800 -485.33996 -485.33996 -38.85387 -49.138259 -28.16998 -39.25337 -485.33996 0 506900 -485.33997 -485.33997 1.239006 3.2739109 1.0552185 -0.61211147 -485.33997 0 507000 -485.33997 -485.33997 1.128047 1.3299079 -0.46544639 2.5196794 -485.33997 0 507100 -485.33997 -485.33997 0.053402205 0.068921735 0.031806655 0.059478225 -485.33997 0 507200 -485.33997 -485.33997 0.0050364938 0.005478479 0.004227149 0.0054038535 -485.33997 0 507300 -485.33997 -485.33997 0.00012582862 0.00012020263 0.00019376574 6.3517505e-05 -485.33997 0 507384 -485.33997 -485.33997 4.2261525e-06 2.2036498e-06 1.2865033e-05 -2.3902251e-06 -485.33997 0 Loop time of 13.061 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.338424118 -485.33997225 -485.33997225 Force two-norm initial, final = 0.841471 2.26905e-08 Force max component initial, final = 0.691495 1.02363e-08 Final line search alpha, max atom move = 1 1.02363e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.551 | 11.551 | 11.551 | 0.0 | 88.44 Neigh | 0.33415 | 0.33415 | 0.33415 | 0.0 | 2.56 Comm | 0.41988 | 0.41988 | 0.41988 | 0.0 | 3.21 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.01 Other | | 0.7539 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 507384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507384 -485.44308 -485.44308 -229.32329 633.9891 -247.5123 -1074.4467 -485.44308 0 507400 -485.44515 -485.44515 -15.604407 -38.556249 42.774579 -51.031552 -485.44515 0 507500 -485.44548 -485.44548 1.7524899 0.85617418 1.2754848 3.1258107 -485.44548 0 507600 -485.44548 -485.44548 -2.2232306 -1.1807889 -1.0115237 -4.4773793 -485.44548 0 507700 -485.44548 -485.44548 0.60677012 0.49459389 0.36483857 0.9608779 -485.44548 0 507800 -485.44548 -485.44548 -0.010649464 -0.027292417 -0.025697808 0.021041832 -485.44548 0 507900 -485.44548 -485.44548 -6.3679831e-05 9.7758755e-05 -2.087287e-05 -0.00026792538 -485.44548 0 508000 -485.44548 -485.44548 -8.0273812e-07 -6.4781968e-06 3.2529767e-06 8.1700579e-07 -485.44548 0 508100 -485.44548 -485.44548 1.1129649e-08 3.1150514e-08 -7.9809083e-10 3.0365233e-09 -485.44548 0 508200 -485.44548 -485.44548 5.1200119e-08 6.9626909e-08 6.7361227e-08 1.6612223e-08 -485.44548 0 508219 -485.44548 -485.44548 -5.4162286e-09 -4.0757977e-09 -5.4850733e-09 -6.6878149e-09 -485.44548 0 Loop time of 16.3082 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 = -485.443081677 -485.44548023 -485.44548023 Force two-norm initial, final = 1.05002 8.28342e-12 Force max component initial, final = 0.854831 5.32134e-12 Final line search alpha, max atom move = 1 5.32134e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.787 | 14.787 | 14.787 | 0.0 | 90.67 Neigh | 0.39878 | 0.39878 | 0.39878 | 0.0 | 2.45 Comm | 0.39273 | 0.39273 | 0.39273 | 0.0 | 2.41 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.14 Other | | 0.7068 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 508219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508219 -485.56338 -485.56338 -243.55646 731.94473 -252.45698 -1210.1571 -485.56338 0 508300 -485.56647 -485.56647 -7.0753383 -22.720217 4.9016089 -3.4074067 -485.56647 0 508400 -485.56651 -485.56651 -0.64252873 2.205883 2.682815 -6.8162842 -485.56651 0 508500 -485.56651 -485.56651 0.70054244 0.69667508 0.91120132 0.49375093 -485.56651 0 508600 -485.56651 -485.56651 -0.027729942 -0.08542268 0.021781925 -0.019549072 -485.56651 0 508700 -485.56651 -485.56651 -0.0014846119 -0.00095272545 0.01904682 -0.02254793 -485.56651 0 508800 -485.56651 -485.56651 -1.0628563e-05 -4.2532129e-05 5.6995335e-05 -4.6348894e-05 -485.56651 0 508900 -485.56651 -485.56651 -3.1641397e-06 -3.682993e-05 -1.5075089e-05 4.24126e-05 -485.56651 0 508987 -485.56651 -485.56651 7.1309537e-08 1.2985011e-06 -1.6714627e-06 5.8689013e-07 -485.56651 0 Loop time of 15.0694 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.56337575 -485.56650974 -485.56650974 Force two-norm initial, final = 1.18641 1.76007e-09 Force max component initial, final = 0.962649 1.32955e-09 Final line search alpha, max atom move = 1 1.32955e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 86.48 Neigh | 0.51299 | 0.51299 | 0.51299 | 0.0 | 3.40 Comm | 0.3964 | 0.3964 | 0.3964 | 0.0 | 2.63 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.01 Other | | 1.125 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 508987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508987 -485.69222 -485.69222 -275.14539 754.40564 -287.16447 -1292.6773 -485.69222 0 509000 -485.69513 -485.69513 -16.814171 361.19052 -217.67942 -193.95361 -485.69513 0 509100 -485.69578 -485.69578 12.561625 -2.5767439 47.458447 -7.1968267 -485.69578 0 509200 -485.6958 -485.6958 -0.55440244 -1.1041751 0.0061658654 -0.56519813 -485.6958 0 509300 -485.6958 -485.6958 0.13140482 0.092617955 -0.016307849 0.31790435 -485.6958 0 509400 -485.6958 -485.6958 -0.00016601163 -0.00059793072 -0.00033822909 0.00043812491 -485.6958 0 509500 -485.6958 -485.6958 -1.3914737e-06 7.0514369e-07 -7.8992661e-06 3.0197012e-06 -485.6958 0 509600 -485.6958 -485.6958 1.5536855e-07 1.6594395e-07 1.7012456e-07 1.3003714e-07 -485.6958 0 509700 -485.6958 -485.6958 2.5593759e-09 1.3231845e-09 8.5412953e-09 -2.1863521e-09 -485.6958 0 509784 -485.6958 -485.6958 -4.2427168e-10 -1.1287118e-09 -2.6833788e-09 2.5392756e-09 -485.6958 0 Loop time of 15.7777 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.692215114 -485.695802847 -485.695802847 Force two-norm initial, final = 1.25871 3.86554e-12 Force max component initial, final = 1.02812 2.13412e-12 Final line search alpha, max atom move = 1 2.13412e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 89.02 Neigh | 0.59374 | 0.59374 | 0.59374 | 0.0 | 3.76 Comm | 0.32672 | 0.32672 | 0.32672 | 0.0 | 2.07 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.01 Other | | 0.8092 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 509784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509784 -485.82007 -485.82007 -265.70976 772.10795 -292.5211 -1276.7161 -485.82007 0 509800 -485.82297 -485.82297 -104.43725 -20.572482 -241.65594 -51.083337 -485.82297 0 509900 -485.82358 -485.82358 8.7227991 -43.730373 17.129228 52.769542 -485.82358 0 510000 -485.82362 -485.82362 0.50082339 1.3262713 1.7008629 -1.5246641 -485.82362 0 510100 -485.82362 -485.82362 -0.10997519 -0.26698777 0.097418005 -0.1603558 -485.82362 0 510200 -485.82362 -485.82362 0.033989745 -0.31475817 0.33546045 0.081266955 -485.82362 0 510300 -485.82362 -485.82362 0.0010240651 -0.0056152584 -0.0012710526 0.0099585064 -485.82362 0 510312 -485.82362 -485.82362 0.0015155498 0.00089788253 -0.00050925697 0.004158024 -485.82362 0 Loop time of 10.8185 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.820072613 -485.823621496 -485.823621496 Force two-norm initial, final = 1.2546 3.68855e-06 Force max component initial, final = 1.01524 3.30695e-06 Final line search alpha, max atom move = 1 3.30695e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2069 | 9.2069 | 9.2069 | 0.0 | 85.10 Neigh | 0.83547 | 0.83547 | 0.83547 | 0.0 | 7.72 Comm | 0.16898 | 0.16898 | 0.16898 | 0.0 | 1.56 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.6057 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 96 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 : 510312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510312 -485.93626 -485.93626 -256.05056 726.45156 -318.52142 -1176.0818 -485.93626 0 510400 -485.93921 -485.93921 -4.6548593 -54.476727 -17.671137 58.183287 -485.93921 0 510500 -485.93925 -485.93925 -1.004684 -0.55319185 -4.2524204 1.7915603 -485.93925 0 510600 -485.93925 -485.93925 -0.066562133 -0.16260998 -0.97303826 0.93596185 -485.93925 0 510700 -485.93925 -485.93925 -0.00020996264 -0.00096164408 0.0014126623 -0.0010809062 -485.93925 0 510800 -485.93925 -485.93925 -1.4916645e-05 -2.1723278e-05 -8.8305866e-06 -1.4196071e-05 -485.93925 0 510900 -485.93925 -485.93925 1.0400847e-08 1.4708257e-09 3.4220893e-08 -4.4891778e-09 -485.93925 0 510955 -485.93925 -485.93925 3.4814536e-09 6.5046447e-09 2.1858096e-09 1.7539064e-09 -485.93925 0 Loop time of 13.0021 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.936260439 -485.93925448 -485.93925448 Force two-norm initial, final = 1.16806 8.74926e-12 Force max component initial, final = 0.935057 5.16918e-12 Final line search alpha, max atom move = 1 5.16918e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 80.45 Neigh | 0.76134 | 0.76134 | 0.76134 | 0.0 | 5.86 Comm | 0.47554 | 0.47554 | 0.47554 | 0.0 | 3.66 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.01 Other | | 1.304 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 510955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510955 -486.02882 -486.02882 -210.87345 605.72455 -315.0642 -923.28069 -486.02882 0 511000 -486.03067 -486.03067 25.874788 -93.223302 109.42744 61.42023 -486.03067 0 511100 -486.03076 -486.03076 0.081549157 1.5145478 -4.0669435 2.7970432 -486.03076 0 511200 -486.03076 -486.03076 -0.67503016 0.07247501 -1.0683709 -1.0291946 -486.03076 0 511300 -486.03076 -486.03076 0.00092054528 -0.14888863 0.07654148 0.075108783 -486.03076 0 511400 -486.03076 -486.03076 -2.8294934e-06 3.2411596e-07 -1.0191307e-05 1.3787111e-06 -486.03076 0 511500 -486.03076 -486.03076 4.1966398e-09 3.7778328e-08 5.2368927e-08 -7.7557336e-08 -486.03076 0 511566 -486.03076 -486.03076 -1.5955922e-08 -4.1356273e-09 -3.6162465e-08 -7.5696735e-09 -486.03076 0 Loop time of 12.128 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.028815048 -486.030759974 -486.030759974 Force two-norm initial, final = 0.944432 3.58919e-11 Force max component initial, final = 0.733948 2.87474e-11 Final line search alpha, max atom move = 1 2.87474e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 85.29 Neigh | 0.4397 | 0.4397 | 0.4397 | 0.0 | 3.63 Comm | 0.40058 | 0.40058 | 0.40058 | 0.0 | 3.30 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.01 Other | | 0.9418 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 511566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511566 -486.08611 -486.08611 -131.31581 442.38311 -277.68948 -558.64104 -486.08611 0 511600 -486.0868 -486.0868 -14.439113 6.6968122 -38.626091 -11.38806 -486.0868 0 511700 -486.08687 -486.08687 -0.48111997 -0.59723783 -5.9339163 5.0877943 -486.08687 0 511800 -486.08687 -486.08687 0.97334533 1.7687911 1.7227081 -0.5714632 -486.08687 0 511900 -486.08687 -486.08687 0.53618122 0.79058977 0.39886681 0.41908706 -486.08687 0 512000 -486.08687 -486.08687 0.0033544426 0.004159691 0.0044746718 0.001428965 -486.08687 0 512100 -486.08687 -486.08687 5.9774637e-05 5.1796883e-05 6.1923875e-05 6.5603151e-05 -486.08687 0 512200 -486.08687 -486.08687 1.4881776e-06 -7.7123968e-06 -7.3279956e-06 1.9504925e-05 -486.08687 0 512300 -486.08687 -486.08687 9.9720198e-09 -2.9958411e-09 -5.4668374e-08 8.7580274e-08 -486.08687 0 512400 -486.08687 -486.08687 4.3445737e-08 5.6653075e-08 5.2182767e-08 2.1501368e-08 -486.08687 0 512500 -486.08687 -486.08687 4.2440743e-08 4.6694239e-08 5.0951633e-08 2.9676356e-08 -486.08687 0 512533 -486.08687 -486.08687 -1.1729159e-08 1.1038733e-08 1.2855016e-08 -5.9081226e-08 -486.08687 0 Loop time of 18.8555 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.086111632 -486.086872612 -486.086872612 Force two-norm initial, final = 0.62649 5.27617e-11 Force max component initial, final = 0.444024 4.69627e-11 Final line search alpha, max atom move = 1 4.69627e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.638 | 16.638 | 16.638 | 0.0 | 88.24 Neigh | 0.45663 | 0.45663 | 0.45663 | 0.0 | 2.42 Comm | 0.58715 | 0.58715 | 0.58715 | 0.0 | 3.11 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0021417 | 0.0021417 | 0.0021417 | 0.0 | 0.01 Other | | 1.171 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 512533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512533 -486.09896 -486.09896 -41.782475 239.24862 -234.78408 -129.81196 -486.09896 0 512600 -486.09905 -486.09905 -1.0821249 0.1819682 -0.12335275 -3.3049901 -486.09905 0 512700 -486.09905 -486.09905 -0.22422803 0.1754578 -0.48467733 -0.36346457 -486.09905 0 512800 -486.09905 -486.09905 -0.33540571 -0.91175178 0.33758102 -0.43204639 -486.09905 0 512900 -486.09905 -486.09905 0.0050807723 0.00027415703 0.070472208 -0.055504048 -486.09905 0 513000 -486.09905 -486.09905 2.0674196e-05 3.2680055e-05 1.724726e-06 2.7617807e-05 -486.09905 0 513100 -486.09905 -486.09905 -1.5645864e-08 -8.5291277e-08 7.352389e-08 -3.5170206e-08 -486.09905 0 513200 -486.09905 -486.09905 3.4220784e-09 8.8166296e-09 1.1058458e-08 -9.6088527e-09 -486.09905 0 513272 -486.09905 -486.09905 7.9684513e-09 3.4641286e-09 1.0301844e-08 1.0139381e-08 -486.09905 0 Loop time of 14.1517 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.098959599 -486.099053416 -486.099053416 Force two-norm initial, final = 0.289781 1.32009e-11 Force max component initial, final = 0.190147 8.18818e-12 Final line search alpha, max atom move = 1 8.18818e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 90.34 Neigh | 0.2444 | 0.2444 | 0.2444 | 0.0 | 1.73 Comm | 0.34108 | 0.34108 | 0.34108 | 0.0 | 2.41 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 0.7799 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 513272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513272 -486.06347 -486.06347 80.627822 54.50286 -163.00247 350.38308 -486.06347 0 513300 -486.06375 -486.06375 7.7000708 1.3308328 12.097881 9.6714985 -486.06375 0 513400 -486.06378 -486.06378 -3.6947303 -2.0020866 -7.8560542 -1.2260501 -486.06378 0 513500 -486.06378 -486.06378 -2.6555881 -2.7756632 -4.3961845 -0.79491654 -486.06378 0 513600 -486.06378 -486.06378 0.07546685 0.90115251 -0.1604977 -0.51425427 -486.06378 0 513700 -486.06378 -486.06378 -0.146923 -0.23586952 -0.058103356 -0.14679613 -486.06378 0 513800 -486.06378 -486.06378 0.0012592269 0.0059707059 -0.0038961443 0.0017031193 -486.06378 0 513900 -486.06378 -486.06378 0.00031091689 0.00074087507 0.00074612528 -0.00055424968 -486.06378 0 513951 -486.06378 -486.06378 0.002283038 0.00063316757 0.0037779979 0.0024379485 -486.06378 0 Loop time of 13.0657 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.063466254 -486.06377897 -486.06377897 Force two-norm initial, final = 0.326651 3.66631e-06 Force max component initial, final = 0.278466 3.00286e-06 Final line search alpha, max atom move = 1 3.00286e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.77 | 11.77 | 11.77 | 0.0 | 90.08 Neigh | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.94 Comm | 0.36528 | 0.36528 | 0.36528 | 0.0 | 2.80 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.17 Other | | 0.7851 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 513951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513951 -485.98172 -485.98172 184.58474 -182.20648 -82.370146 818.33086 -485.98172 0 514000 -485.98313 -485.98313 33.844006 127.25854 -37.122566 11.396048 -485.98313 0 514100 -485.98319 -485.98319 1.2383645 0.36146354 6.072044 -2.7184141 -485.98319 0 514200 -485.98319 -485.98319 -3.6191521 -3.5526386 -2.5581837 -4.746634 -485.98319 0 514300 -485.98319 -485.98319 -0.070375363 -0.055907756 -0.060694169 -0.094524164 -485.98319 0 514318 -485.98319 -485.98319 -0.030467057 -0.042456468 -0.025106602 -0.023838102 -485.98319 0 Loop time of 7.50047 on 1 procs for 367 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 = -485.98172447 -485.983192528 -485.983192528 Force two-norm initial, final = 0.705694 4.52326e-05 Force max component initial, final = 0.650398 3.37508e-05 Final line search alpha, max atom move = 1 3.37508e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.348 | 6.348 | 6.348 | 0.0 | 84.64 Neigh | 0.46328 | 0.46328 | 0.46328 | 0.0 | 6.18 Comm | 0.20644 | 0.20644 | 0.20644 | 0.0 | 2.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.01 Other | | 0.4817 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 514318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514318 -485.86138 -485.86138 271.85489 -401.70342 -21.183586 1238.4517 -485.86138 0 514400 -485.8645 -485.8645 -47.622924 -101.06111 -36.532813 -5.2748527 -485.8645 0 514500 -485.86456 -485.86456 -0.55884602 2.1129879 -2.5451993 -1.2443267 -485.86456 0 514600 -485.86456 -485.86456 0.17075756 0.071479876 0.48662563 -0.045832836 -485.86456 0 514700 -485.86456 -485.86456 3.545387e-06 -0.00027654746 -0.00045319695 0.00074038057 -485.86456 0 514717 -485.86456 -485.86456 8.9115531e-05 0.00050393285 0.001920561 -0.0021571472 -485.86456 0 Loop time of 8.01548 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.861379948 -485.864559432 -485.864559432 Force two-norm initial, final = 1.08595 2.6813e-06 Force max component initial, final = 0.984409 1.7144e-06 Final line search alpha, max atom move = 1 1.7144e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9523 | 6.9523 | 6.9523 | 0.0 | 86.74 Neigh | 0.46662 | 0.46662 | 0.46662 | 0.0 | 5.82 Comm | 0.21638 | 0.21638 | 0.21638 | 0.0 | 2.70 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01 Other | | 0.3792 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 514717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514717 -485.71392 -485.71392 317.41288 -585.79062 25.398222 1512.631 -485.71392 0 514800 -485.71863 -485.71863 -31.085781 -0.52966251 -57.619591 -35.108089 -485.71863 0 514900 -485.71865 -485.71865 -7.2611771 -4.203055 -4.6137609 -12.966715 -485.71865 0 515000 -485.71865 -485.71865 0.96480772 4.606816 2.7055957 -4.4179886 -485.71865 0 515100 -485.71865 -485.71865 -0.19102542 -0.6013905 -0.45766214 0.48597639 -485.71865 0 515200 -485.71865 -485.71865 -0.17658499 -0.13340007 -0.28710048 -0.10925442 -485.71865 0 515300 -485.71865 -485.71865 0.0031679084 -3.0230932e-05 0.0078313079 0.0017026482 -485.71865 0 515385 -485.71865 -485.71865 -0.00013161973 -0.0002813815 5.9785457e-05 -0.00017326314 -485.71865 0 Loop time of 13.2654 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.713918259 -485.718653846 -485.718653846 Force two-norm initial, final = 1.35193 2.71134e-07 Force max component initial, final = 1.20254 2.23797e-07 Final line search alpha, max atom move = 1 2.23797e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 87.93 Neigh | 0.49245 | 0.49245 | 0.49245 | 0.0 | 3.71 Comm | 0.41068 | 0.41068 | 0.41068 | 0.0 | 3.10 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.01 Other | | 0.6961 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515385 -485.55187 -485.55187 353.71266 -717.37952 79.851715 1698.6658 -485.55187 0 515400 -485.55665 -485.55665 65.961952 79.664547 102.44078 15.780532 -485.55665 0 515500 -485.55763 -485.55763 -10.100825 -11.880265 -16.585413 -1.8367973 -485.55763 0 515600 -485.55764 -485.55764 -0.34017745 0.50519957 -0.63814532 -0.8875866 -485.55764 0 515700 -485.55764 -485.55764 0.19556729 0.40300476 -0.18343846 0.36713557 -485.55764 0 515800 -485.55764 -485.55764 0.0020871244 0.032612193 -0.018065023 -0.0082857968 -485.55764 0 515900 -485.55764 -485.55764 -0.00013862138 -0.00018296737 -0.00018491393 -4.7982834e-05 -485.55764 0 516000 -485.55764 -485.55764 1.0336635e-07 -5.9631501e-08 1.2066357e-07 2.4906698e-07 -485.55764 0 516100 -485.55764 -485.55764 -1.0223889e-09 -2.5303799e-08 1.0304788e-07 -8.081125e-08 -485.55764 0 516183 -485.55764 -485.55764 -2.5924883e-09 -5.548167e-09 -9.9417491e-09 7.7124513e-09 -485.55764 0 Loop time of 15.7831 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.551874525 -485.557641817 -485.557641817 Force two-norm initial, final = 1.53506 1.35415e-11 Force max component initial, final = 1.35071 7.90619e-12 Final line search alpha, max atom move = 1 7.90619e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 87.56 Neigh | 0.51987 | 0.51987 | 0.51987 | 0.0 | 3.29 Comm | 0.27425 | 0.27425 | 0.27425 | 0.0 | 1.74 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.01 Other | | 1.168 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 516183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516183 -485.48094 -485.48094 183.87418 6.736222 -249.69566 794.58199 -485.48094 0 516200 -485.48202 -485.48202 -27.675318 -42.597386 -22.331097 -18.097472 -485.48202 0 516300 -485.48218 -485.48218 -0.89181319 0.5953063 -6.1934538 2.9227079 -485.48218 0 516400 -485.48218 -485.48218 -0.0046053782 0.016966464 -0.00038294926 -0.03039965 -485.48218 0 516500 -485.48218 -485.48218 -0.013999425 -0.022016825 -0.010861824 -0.0091196239 -485.48218 0 516600 -485.48218 -485.48218 -8.8747779e-05 -9.4979895e-05 -6.4857933e-05 -0.00010640551 -485.48218 0 516700 -485.48218 -485.48218 -6.8650785e-09 -2.8182323e-09 -9.9557377e-09 -7.8212655e-09 -485.48218 0 516738 -485.48218 -485.48218 1.022448e-08 1.1528414e-08 4.4313618e-09 1.4713664e-08 -485.48218 0 Loop time of 10.7816 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 = -485.480940904 -485.482183488 -485.482183488 Force two-norm initial, final = 0.694336 1.7808e-11 Force max component initial, final = 0.631957 1.17015e-11 Final line search alpha, max atom move = 1 1.17015e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2159 | 9.2159 | 9.2159 | 0.0 | 85.48 Neigh | 0.31462 | 0.31462 | 0.31462 | 0.0 | 2.92 Comm | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.68 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 1.068 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 516738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516738 -485.30191 -485.30191 374.7291 -763.14264 25.694374 1861.6356 -485.30191 0 516800 -485.30847 -485.30847 11.92642 4.8760513 20.832044 10.071165 -485.30847 0 516900 -485.30857 -485.30857 -2.3550656 5.7994021 -10.847308 -2.0172907 -485.30857 0 517000 -485.30857 -485.30857 -1.9732311 0.83212135 -5.8912542 -0.86056035 -485.30857 0 517100 -485.30857 -485.30857 -0.94573056 -1.6937631 -0.92098381 -0.22244475 -485.30857 0 517200 -485.30857 -485.30857 0.6311553 0.40223712 0.89250755 0.59872123 -485.30857 0 517300 -485.30857 -485.30857 0.039455307 0.028686212 -0.046535962 0.13621567 -485.30857 0 517400 -485.30857 -485.30857 0.044390668 0.048646223 0.074375265 0.010150515 -485.30857 0 517454 -485.30857 -485.30857 0.00033543236 0.00035542359 0.00046616759 0.00018470591 -485.30857 0 Loop time of 14.378 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.301914239 -485.308569325 -485.308569325 Force two-norm initial, final = 1.67334 8.56931e-06 Force max component initial, final = 1.48079 1.99612e-06 Final line search alpha, max atom move = 1 1.99612e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.301 | 12.301 | 12.301 | 0.0 | 85.56 Neigh | 0.82636 | 0.82636 | 0.82636 | 0.0 | 5.75 Comm | 0.38439 | 0.38439 | 0.38439 | 0.0 | 2.67 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.01 Other | | 0.864 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 517454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517454 -485.13752 -485.13752 350.60365 -755.41248 37.500691 1769.7227 -485.13752 0 517500 -485.1432 -485.1432 -33.076216 -24.146789 -52.440305 -22.641554 -485.1432 0 517600 -485.14351 -485.14351 -4.0005632 -2.7754787 -1.2304291 -7.9957817 -485.14351 0 517700 -485.14351 -485.14351 -4.1684696 -3.2246878 -0.16357459 -9.1171464 -485.14351 0 517800 -485.14351 -485.14351 -0.19986703 0.57804093 0.092998992 -1.270641 -485.14351 0 517900 -485.14351 -485.14351 0.0047873451 0.073994677 -0.031909289 -0.027723353 -485.14351 0 518000 -485.14351 -485.14351 1.9210904e-05 0.00017860961 -7.6052631e-05 -4.4924261e-05 -485.14351 0 518100 -485.14351 -485.14351 1.2049119e-05 8.2105358e-06 1.4198655e-05 1.3738167e-05 -485.14351 0 518161 -485.14351 -485.14351 -9.6280033e-08 -1.4270699e-07 -5.1631553e-07 3.7018242e-07 -485.14351 0 Loop time of 13.8594 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.137518926 -485.14351065 -485.14351065 Force two-norm initial, final = 1.6001 5.34857e-10 Force max component initial, final = 1.40802 4.10851e-10 Final line search alpha, max atom move = 1 4.10851e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 85.29 Neigh | 0.35189 | 0.35189 | 0.35189 | 0.0 | 2.54 Comm | 0.46875 | 0.46875 | 0.46875 | 0.0 | 3.38 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.16 Other | | 1.196 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 518161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518161 -484.98991 -484.98991 315.80247 -705.39999 45.906037 1606.9014 -484.98991 0 518200 -484.99449 -484.99449 -59.301254 -23.069364 -8.891411 -145.94299 -484.99449 0 518300 -484.99478 -484.99478 -8.7433093 -7.6078571 -27.52085 8.8987788 -484.99478 0 518400 -484.99478 -484.99478 1.0995317 2.3178295 0.42322145 0.55754406 -484.99478 0 518500 -484.99478 -484.99478 0.31522734 0.59459878 0.40132145 -0.050238201 -484.99478 0 518600 -484.99478 -484.99478 0.023678962 0.039306745 0.19106097 -0.15933083 -484.99478 0 518700 -484.99478 -484.99478 -0.019678843 -0.0423276 -0.046336902 0.029627974 -484.99478 0 518800 -484.99478 -484.99478 0.0001435789 0.00040671773 3.6021623e-05 -1.2002651e-05 -484.99478 0 518900 -484.99478 -484.99478 2.4656346e-06 2.7040003e-06 3.4725948e-06 1.2203086e-06 -484.99478 0 518953 -484.99478 -484.99478 -2.9102002e-08 -2.6532101e-07 -1.7635071e-07 3.5436571e-07 -484.99478 0 Loop time of 15.5812 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.989912425 -484.994779024 -484.994779024 Force two-norm initial, final = 1.45852 3.84132e-10 Force max component initial, final = 1.27879 2.81974e-10 Final line search alpha, max atom move = 1 2.81974e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.704 | 13.704 | 13.704 | 0.0 | 87.95 Neigh | 0.56289 | 0.56289 | 0.56289 | 0.0 | 3.61 Comm | 0.4851 | 0.4851 | 0.4851 | 0.0 | 3.11 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 0.827 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 518953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518953 -484.86453 -484.86453 275.35183 -609.34196 45.898928 1389.4985 -484.86453 0 519000 -484.86795 -484.86795 11.86187 21.725277 15.473908 -1.6135747 -484.86795 0 519100 -484.86806 -484.86806 0.92182601 5.7208498 -7.5140552 4.5586834 -484.86806 0 519200 -484.86807 -484.86807 -0.46875982 -0.4480462 -0.68105747 -0.27717578 -484.86807 0 519300 -484.86807 -484.86807 -0.029523341 -0.020411945 0.15188686 -0.22004494 -484.86807 0 519400 -484.86807 -484.86807 -0.019346654 -0.019421072 -0.010491654 -0.028127236 -484.86807 0 519500 -484.86807 -484.86807 -2.3306649e-05 -0.00014957129 9.174458e-05 -1.2093236e-05 -484.86807 0 519600 -484.86807 -484.86807 -9.1647985e-06 -4.1739125e-06 -2.9406631e-05 6.0861479e-06 -484.86807 0 519700 -484.86807 -484.86807 2.4523423e-08 1.6189026e-07 -1.1567858e-07 2.7358582e-08 -484.86807 0 519800 -484.86807 -484.86807 9.3071654e-09 1.0667002e-08 -4.8177789e-09 2.2072273e-08 -484.86807 0 519818 -484.86807 -484.86807 -4.3364446e-09 -2.1880022e-09 2.9663532e-09 -1.3787685e-08 -484.86807 0 Loop time of 17.0588 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.864525661 -484.868065218 -484.868065218 Force two-norm initial, final = 1.26007 1.64462e-11 Force max component initial, final = 1.10603 1.09738e-11 Final line search alpha, max atom move = 1 1.09738e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.898 | 14.898 | 14.898 | 0.0 | 87.33 Neigh | 0.58905 | 0.58905 | 0.58905 | 0.0 | 3.45 Comm | 0.32017 | 0.32017 | 0.32017 | 0.0 | 1.88 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.01 Other | | 1.249 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 519818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519818 -484.76498 -484.76498 233.91801 -475.63974 48.367794 1129.026 -484.76498 0 519900 -484.7672 -484.7672 -0.80754021 35.876746 -31.965955 -6.3334112 -484.7672 0 520000 -484.76726 -484.76726 0.34502637 0.58119364 0.43601063 0.017874848 -484.76726 0 520100 -484.76726 -484.76726 0.014969493 -0.24661064 0.72311743 -0.43159832 -484.76726 0 520200 -484.76726 -484.76726 -0.11362934 0.29437196 -0.22143213 -0.41382785 -484.76726 0 520300 -484.76726 -484.76726 0.0028065389 0.002781093 0.0016778634 0.0039606602 -484.76726 0 520363 -484.76726 -484.76726 -0.0001188944 -0.00032043778 -1.1270305e-05 -2.4975097e-05 -484.76726 0 Loop time of 11.2293 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.764984258 -484.767256317 -484.767256317 Force two-norm initial, final = 1.01699 3.00036e-07 Force max component initial, final = 0.898875 2.55193e-07 Final line search alpha, max atom move = 1 2.55193e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4535 | 9.4535 | 9.4535 | 0.0 | 84.19 Neigh | 0.72701 | 0.72701 | 0.72701 | 0.0 | 6.47 Comm | 0.35073 | 0.35073 | 0.35073 | 0.0 | 3.12 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.6965 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 520363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520363 -484.69383 -484.69383 161.77378 -347.10883 33.791449 798.63872 -484.69383 0 520400 -484.69495 -484.69495 1.3831789 15.189253 4.1157764 -15.155493 -484.69495 0 520500 -484.69499 -484.69499 0.78674529 -0.37314725 1.2170242 1.5163589 -484.69499 0 520600 -484.69499 -484.69499 0.0083046057 -0.1181647 -0.035299793 0.17837831 -484.69499 0 520700 -484.69499 -484.69499 0.0035124853 0.025387627 -0.016421714 0.0015715431 -484.69499 0 520761 -484.69499 -484.69499 -7.0313553e-05 0.00091098228 0.00065774572 -0.0017796687 -484.69499 0 Loop time of 8.04327 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.693828862 -484.694994321 -484.694994321 Force two-norm initial, final = 0.723301 2.34895e-06 Force max component initial, final = 0.635941 1.41705e-06 Final line search alpha, max atom move = 1 1.41705e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9441 | 6.9441 | 6.9441 | 0.0 | 86.33 Neigh | 0.39327 | 0.39327 | 0.39327 | 0.0 | 4.89 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 2.43 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Other | | 0.5091 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 520761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520761 -484.65266 -484.65266 97.696913 -203.92463 14.260362 482.75501 -484.65266 0 520800 -484.65305 -484.65305 1.0890787 -12.639972 14.855481 1.0517268 -484.65305 0 520900 -484.65307 -484.65307 -0.79757659 -2.0321034 -0.27639722 -0.084229143 -484.65307 0 521000 -484.65307 -484.65307 0.70918827 -0.55807989 1.6837556 1.0018891 -484.65307 0 521100 -484.65307 -484.65307 -0.37478131 0.012411204 -0.9473049 -0.18945024 -484.65307 0 521200 -484.65307 -484.65307 -0.00053905399 -0.0019992245 0.0063573736 -0.0059753111 -484.65307 0 521300 -484.65307 -484.65307 -6.5683213e-05 -4.1869751e-05 -9.6084977e-05 -5.9094912e-05 -484.65307 0 521400 -484.65307 -484.65307 -1.145099e-08 2.0126699e-07 -1.1114516e-07 -1.244748e-07 -484.65307 0 521462 -484.65307 -484.65307 -8.2069606e-08 -6.3216349e-08 -5.2912328e-08 -1.3008014e-07 -484.65307 0 Loop time of 13.6934 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.652657256 -484.653071608 -484.653071608 Force two-norm initial, final = 0.434404 1.26358e-10 Force max component initial, final = 0.384455 1.03589e-10 Final line search alpha, max atom move = 1 1.03589e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 88.97 Neigh | 0.23444 | 0.23444 | 0.23444 | 0.0 | 1.71 Comm | 0.29608 | 0.29608 | 0.29608 | 0.0 | 2.16 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.16 Other | | 0.9572 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 521462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521462 -484.6424 -484.6424 31.637969 -40.813366 4.211578 131.5157 -484.6424 0 521500 -484.64244 -484.64244 -1.3871655 -2.2082312 0.55176265 -2.5050279 -484.64244 0 521600 -484.64244 -484.64244 -2.9874637 -0.87620041 -2.9230286 -5.1631622 -484.64244 0 521700 -484.64244 -484.64244 -0.014137461 -0.049263634 0.11090494 -0.10405369 -484.64244 0 521800 -484.64244 -484.64244 0.0015194161 0.0015432901 -0.00019463224 0.0032095904 -484.64244 0 521900 -484.64244 -484.64244 1.1788102e-06 3.8067036e-06 -1.5282376e-07 -1.174494e-07 -484.64244 0 522000 -484.64244 -484.64244 -5.1149081e-09 6.9987186e-09 -3.3143356e-09 -1.9029107e-08 -484.64244 0 522013 -484.64244 -484.64244 -1.1015278e-09 1.6390968e-08 2.4732297e-10 -1.9942875e-08 -484.64244 0 Loop time of 10.5867 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.642398183 -484.642440847 -484.642440847 Force two-norm initial, final = 0.116395 2.36877e-11 Force max component initial, final = 0.104743 1.58831e-11 Final line search alpha, max atom move = 1 1.58831e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6947 | 9.6947 | 9.6947 | 0.0 | 91.57 Neigh | 0.084431 | 0.084431 | 0.084431 | 0.0 | 0.80 Comm | 0.21125 | 0.21125 | 0.21125 | 0.0 | 2.00 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.20 Other | | 0.5744 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 522013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522013 -484.663 -484.663 -29.194917 123.70855 -7.8000886 -203.49321 -484.663 0 522100 -484.6631 -484.6631 3.0366667 -0.38815907 5.5278293 3.9703297 -484.6631 0 522200 -484.6631 -484.6631 -0.89090342 -1.3164013 -1.5883985 0.23208962 -484.6631 0 522300 -484.6631 -484.6631 -0.22862954 0.5696348 0.17617092 -1.4316943 -484.6631 0 522400 -484.6631 -484.6631 -0.054546377 -0.052885299 -0.060852598 -0.049901234 -484.6631 0 522474 -484.6631 -484.6631 0.00040017535 7.7168452e-05 -0.00017639131 0.0012997489 -484.6631 0 Loop time of 9.02113 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.662997247 -484.6631025 -484.6631025 Force two-norm initial, final = 0.199342 1.41676e-06 Force max component initial, final = 0.162072 1.03521e-06 Final line search alpha, max atom move = 1 1.03521e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0869 | 8.0869 | 8.0869 | 0.0 | 89.64 Neigh | 0.15118 | 0.15118 | 0.15118 | 0.0 | 1.68 Comm | 0.23866 | 0.23866 | 0.23866 | 0.0 | 2.65 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.01 Other | | 0.5431 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 522474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522474 -484.71419 -484.71419 -100.96683 260.5797 -10.781503 -552.69868 -484.71419 0 522500 -484.7147 -484.7147 -0.99859804 27.595294 -11.277046 -19.314043 -484.7147 0 522600 -484.71477 -484.71477 1.3420926 4.5860489 -3.5621715 3.0024003 -484.71477 0 522700 -484.71477 -484.71477 -0.19412053 -1.3188311 0.99921913 -0.26274966 -484.71477 0 522800 -484.71477 -484.71477 -0.015506565 0.039964347 -0.05658692 -0.029897122 -484.71477 0 522900 -484.71477 -484.71477 4.0381926e-05 -0.00031928043 0.00049211374 -5.1687538e-05 -484.71477 0 523000 -484.71477 -484.71477 -9.4093124e-08 -3.8097535e-07 1.9833521e-07 -9.9639229e-08 -484.71477 0 523083 -484.71477 -484.71477 2.8493615e-08 5.9418359e-08 2.7440819e-08 -1.378334e-09 -484.71477 0 Loop time of 11.9893 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.714185374 -484.714774589 -484.714774589 Force two-norm initial, final = 0.507061 5.43341e-11 Force max component initial, final = 0.440186 4.73154e-11 Final line search alpha, max atom move = 1 4.73154e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 88.98 Neigh | 0.28979 | 0.28979 | 0.28979 | 0.0 | 2.42 Comm | 0.30427 | 0.30427 | 0.30427 | 0.0 | 2.54 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.042126 | 0.042126 | 0.042126 | 0.0 | 0.35 Other | | 0.6843 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 523083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523083 -484.79477 -484.79477 -176.70734 370.67628 -27.087635 -873.71067 -484.79477 0 523100 -484.79596 -484.79596 18.313553 244.91718 -88.578608 -101.39791 -484.79596 0 523200 -484.7962 -484.7962 5.859928 8.5507993 2.0251324 7.0038524 -484.7962 0 523300 -484.79621 -484.79621 -4.4500594 -8.6474409 0.30734173 -5.0100792 -484.79621 0 523400 -484.79621 -484.79621 0.50556786 0.75643553 -0.96582703 1.7260951 -484.79621 0 523500 -484.79621 -484.79621 0.87935572 1.2477839 0.59231373 0.79796954 -484.79621 0 523600 -484.79621 -484.79621 -0.0228792 0.11787212 0.034063196 -0.22057291 -484.79621 0 523700 -484.79621 -484.79621 -0.00080564674 -0.0076896743 -0.00089875272 0.0061714868 -484.79621 0 523800 -484.79621 -484.79621 -0.0087414954 -0.0069723929 -0.010425621 -0.0088264723 -484.79621 0 523900 -484.79621 -484.79621 4.3542426e-09 -3.2313826e-08 -5.451052e-08 9.9887074e-08 -484.79621 0 523975 -484.79621 -484.79621 7.5005759e-08 1.5611954e-07 1.0650174e-09 6.7832725e-08 -484.79621 0 Loop time of 17.5236 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.794769367 -484.796206 -484.796206 Force two-norm initial, final = 0.787973 1.3602e-10 Force max component initial, final = 0.695793 1.24299e-10 Final line search alpha, max atom move = 1 1.24299e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.446 | 15.446 | 15.446 | 0.0 | 88.14 Neigh | 0.40147 | 0.40147 | 0.40147 | 0.0 | 2.29 Comm | 0.47921 | 0.47921 | 0.47921 | 0.0 | 2.73 Output | 0.03308 | 0.03308 | 0.03308 | 0.0 | 0.19 Modify | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.01 Other | | 1.162 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 523975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523975 -484.90287 -484.90287 -234.76909 489.6387 -36.380027 -1157.5659 -484.90287 0 524000 -484.90511 -484.90511 35.251132 51.84921 -9.0184235 62.922608 -484.90511 0 524100 -484.90542 -484.90542 2.2504003 -0.13630626 6.9596279 -0.072120588 -484.90542 0 524200 -484.90543 -484.90543 -2.6475179 -5.5228447 -3.0089215 0.58921239 -484.90543 0 524300 -484.90543 -484.90543 0.28902614 -0.19031357 0.74411459 0.31327739 -484.90543 0 524400 -484.90543 -484.90543 -0.18542877 -0.092249662 -0.23229407 -0.23174258 -484.90543 0 524500 -484.90543 -484.90543 0.11104511 0.2330242 0.1912224 -0.091111282 -484.90543 0 524600 -484.90543 -484.90543 -0.017844995 -0.012497104 -0.00063662472 -0.040401257 -484.90543 0 524700 -484.90543 -484.90543 2.0368271e-05 -0.00034129733 0.00015744203 0.00024496011 -484.90543 0 524800 -484.90543 -484.90543 -6.8634641e-07 -6.1365679e-07 -5.9635773e-07 -8.4902471e-07 -484.90543 0 524900 -484.90543 -484.90543 5.5700663e-09 -2.9968582e-09 7.4656001e-09 1.2241457e-08 -484.90543 0 524936 -484.90543 -484.90543 4.4701328e-09 -8.5215441e-10 8.1455087e-09 6.1170441e-09 -484.90543 0 Loop time of 18.8685 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.902870835 -484.905427891 -484.905427891 Force two-norm initial, final = 1.04358 8.97389e-12 Force max component initial, final = 0.921725 6.48524e-12 Final line search alpha, max atom move = 1 6.48524e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.076 | 17.076 | 17.076 | 0.0 | 90.50 Neigh | 0.48399 | 0.48399 | 0.48399 | 0.0 | 2.57 Comm | 0.29772 | 0.29772 | 0.29772 | 0.0 | 1.58 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.12 Other | | 0.9876 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 524936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524936 -485.03544 -485.03544 -276.3609 613.2938 -49.186151 -1393.1903 -485.03544 0 525000 -485.03914 -485.03914 -22.676545 -8.6255524 -11.757984 -47.646097 -485.03914 0 525100 -485.03925 -485.03925 -0.7816083 2.0196267 -0.065001213 -4.2994504 -485.03925 0 525200 -485.03925 -485.03925 1.8689845 6.031311 1.8369655 -2.261323 -485.03925 0 525300 -485.03925 -485.03925 0.45609677 0.29044548 0.43542182 0.642423 -485.03925 0 525400 -485.03925 -485.03925 0.11862358 0.081300889 0.22210764 0.052462215 -485.03925 0 525500 -485.03925 -485.03925 0.0021767011 -0.00016273148 -0.0015522356 0.0082450702 -485.03925 0 525519 -485.03925 -485.03925 0.015809156 -0.022578173 0.11665865 -0.04665301 -485.03925 0 Loop time of 11.7767 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.035435039 -485.039248545 -485.039248545 Force two-norm initial, final = 1.26401 0.000103991 Force max component initial, final = 1.10915 9.28631e-05 Final line search alpha, max atom move = 1 9.28631e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 86.83 Neigh | 0.55233 | 0.55233 | 0.55233 | 0.0 | 4.69 Comm | 0.34707 | 0.34707 | 0.34707 | 0.0 | 2.95 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.01 Other | | 0.6503 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 525519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525519 -485.18822 -485.18822 -340.12439 651.90641 -54.820333 -1617.4593 -485.18822 0 525600 -485.19326 -485.19326 -75.059596 -82.740345 -141.61144 -0.82700179 -485.19326 0 525700 -485.19334 -485.19334 -0.51904826 -0.86108051 -1.5805645 0.88450019 -485.19334 0 525800 -485.19334 -485.19334 0.10693224 0.36162982 0.015019119 -0.055852207 -485.19334 0 525900 -485.19334 -485.19334 0.010612252 -0.0086612663 0.033140036 0.0073579854 -485.19334 0 526000 -485.19334 -485.19334 0.00035424548 0.00057355851 0.00060632611 -0.00011714818 -485.19334 0 526100 -485.19334 -485.19334 1.8069646e-07 2.6888379e-07 3.9726319e-08 2.3347927e-07 -485.19334 0 526200 -485.19334 -485.19334 4.7565526e-09 1.0953461e-08 -5.2075934e-08 5.5392131e-08 -485.19334 0 526266 -485.19334 -485.19334 6.4452307e-10 4.5157108e-09 -1.3450263e-12 -2.5807965e-09 -485.19334 0 Loop time of 15.0312 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.188221748 -485.193340149 -485.193340149 Force two-norm initial, final = 1.44791 7.09438e-12 Force max component initial, final = 1.28743 3.59265e-12 Final line search alpha, max atom move = 1 3.59265e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.013 | 13.013 | 13.013 | 0.0 | 86.57 Neigh | 0.71219 | 0.71219 | 0.71219 | 0.0 | 4.74 Comm | 0.37715 | 0.37715 | 0.37715 | 0.0 | 2.51 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.01 Other | | 0.9268 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 88 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 : 526266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526266 -485.35586 -485.35586 -347.37681 705.33197 -36.152184 -1711.3102 -485.35586 0 526300 -485.3613 -485.3613 -5.4071527 132.95881 -297.74195 148.56168 -485.3613 0 526400 -485.3618 -485.3618 -20.257865 -27.512164 -16.612657 -16.648773 -485.3618 0 526500 -485.36183 -485.36183 -0.56117202 -1.1853157 -0.69968335 0.20148303 -485.36183 0 526600 -485.36183 -485.36183 -0.028503039 2.0975339 0.96240268 -3.1454457 -485.36183 0 526700 -485.36183 -485.36183 -0.22721832 -0.41983982 0.30537094 -0.56718609 -485.36183 0 526800 -485.36183 -485.36183 -0.023484678 0.26688152 -0.23621378 -0.10112178 -485.36183 0 526900 -485.36183 -485.36183 0.20546884 0.12830837 0.057740512 0.43035763 -485.36183 0 527000 -485.36183 -485.36183 -0.039798867 0.05676114 -0.24807744 0.071919702 -485.36183 0 527100 -485.36183 -485.36183 -2.7205197e-05 -9.1760774e-05 0.00020747659 -0.0001973314 -485.36183 0 527197 -485.36183 -485.36183 1.0755602e-06 2.2746148e-05 -9.4002678e-06 -1.01192e-05 -485.36183 0 Loop time of 18.694 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.355859325 -485.361826792 -485.361826792 Force two-norm initial, final = 1.53825 2.15334e-08 Force max component initial, final = 1.3618 1.80915e-08 Final line search alpha, max atom move = 1 1.80915e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.355 | 16.355 | 16.355 | 0.0 | 87.49 Neigh | 0.76836 | 0.76836 | 0.76836 | 0.0 | 4.11 Comm | 0.44247 | 0.44247 | 0.44247 | 0.0 | 2.37 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.038834 | 0.038834 | 0.038834 | 0.0 | 0.21 Other | | 1.089 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 99 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 : 527197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527197 -485.53013 -485.53013 -377.84121 683.69788 -25.499941 -1791.7216 -485.53013 0 527200 -485.53217 -485.53217 -139.60798 -1795.1582 1414.7606 -38.426377 -485.53217 0 527300 -485.53653 -485.53653 10.823713 2.2415839 29.820707 0.40884852 -485.53653 0 527400 -485.53663 -485.53663 4.245045 4.0808184 0.61559368 8.038723 -485.53663 0 527500 -485.53663 -485.53663 0.30634958 0.30715138 0.44806408 0.16383327 -485.53663 0 527600 -485.53663 -485.53663 -0.07795876 -0.035799186 -0.06389542 -0.13418168 -485.53663 0 527700 -485.53663 -485.53663 -0.0012298461 -0.0018282801 -0.0010834654 -0.00077779295 -485.53663 0 527800 -485.53663 -485.53663 -3.7725088e-05 2.5628198e-06 -0.00014257358 2.68355e-05 -485.53663 0 527900 -485.53663 -485.53663 -1.1543589e-06 -9.5024319e-08 -1.0738712e-06 -2.2941812e-06 -485.53663 0 528000 -485.53663 -485.53663 3.9933853e-08 1.0293083e-07 -1.0547349e-07 1.2234422e-07 -485.53663 0 528100 -485.53663 -485.53663 -4.859517e-08 -5.250244e-08 -3.3018158e-09 -8.9981255e-08 -485.53663 0 528136 -485.53663 -485.53663 -1.7544098e-08 -2.3475603e-08 -2.2323331e-08 -6.8333603e-09 -485.53663 0 Loop time of 18.9472 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.530127381 -485.536631301 -485.536631301 Force two-norm initial, final = 1.59276 2.6483e-11 Force max component initial, final = 1.42544 1.86666e-11 Final line search alpha, max atom move = 1 1.86666e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.681 | 16.681 | 16.681 | 0.0 | 88.04 Neigh | 0.7572 | 0.7572 | 0.7572 | 0.0 | 4.00 Comm | 0.3908 | 0.3908 | 0.3908 | 0.0 | 2.06 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 0.01 Other | | 1.115 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 528136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528136 -485.70112 -485.70112 -362.42351 608.46318 -4.9109377 -1690.8228 -485.70112 0 528200 -485.7069 -485.7069 -48.979307 0.10991056 -122.93073 -24.117101 -485.7069 0 528300 -485.70723 -485.70723 -3.5659097 -5.5493589 0.90789016 -6.0562605 -485.70723 0 528400 -485.70723 -485.70723 -2.0553339 -2.131786 0.49414727 -4.5283629 -485.70723 0 528500 -485.70723 -485.70723 -5.3458009 -3.6724471 -10.78183 -1.5831258 -485.70723 0 528600 -485.70723 -485.70723 -0.010859518 0.060413178 0.059539299 -0.15253103 -485.70723 0 528700 -485.70723 -485.70723 0.030734636 0.065929438 0.0095946543 0.016679816 -485.70723 0 528800 -485.70723 -485.70723 0.0041543313 -0.0026566928 0.0052431862 0.0098765004 -485.70723 0 528900 -485.70723 -485.70723 -5.3099516e-06 6.710428e-05 6.4468646e-05 -0.00014750278 -485.70723 0 529000 -485.70723 -485.70723 9.3619752e-08 1.5585106e-07 4.8423969e-08 7.6584227e-08 -485.70723 0 529038 -485.70723 -485.70723 -3.4628948e-09 -4.8496268e-09 -1.6614463e-09 -3.8776114e-09 -485.70723 0 Loop time of 18.125 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.701116562 -485.707231744 -485.707231744 Force two-norm initial, final = 1.49683 1.37011e-11 Force max component initial, final = 1.34482 3.85529e-12 Final line search alpha, max atom move = 1 3.85529e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.832 | 15.832 | 15.832 | 0.0 | 87.35 Neigh | 0.80088 | 0.80088 | 0.80088 | 0.0 | 4.42 Comm | 0.52114 | 0.52114 | 0.52114 | 0.0 | 2.88 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 0.9687 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 529038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529038 -485.85725 -485.85725 -333.65126 485.26861 54.387533 -1540.6099 -485.85725 0 529100 -485.86205 -485.86205 13.69941 50.692859 -90.746153 81.151525 -485.86205 0 529200 -485.86234 -485.86234 3.1844242 -1.8227126 -0.51689402 11.892879 -485.86234 0 529300 -485.86234 -485.86234 4.0472276 4.7645942 2.945559 4.4315296 -485.86234 0 529400 -485.86234 -485.86234 1.3377389 0.10122881 3.438489 0.47349872 -485.86234 0 529500 -485.86234 -485.86234 0.1196258 0.13241636 0.11706534 0.1093957 -485.86234 0 529600 -485.86234 -485.86234 -0.052330166 -0.065956999 -0.058474369 -0.03255913 -485.86234 0 529609 -485.86234 -485.86234 -0.00420573 -0.00030819055 0.0046895508 -0.01699855 -485.86234 0 Loop time of 12.0247 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.857248054 -485.862344102 -485.862344102 Force two-norm initial, final = 1.34705 1.76576e-05 Force max component initial, final = 1.22506 1.35193e-05 Final line search alpha, max atom move = 1 1.35193e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9251 | 9.9251 | 9.9251 | 0.0 | 82.54 Neigh | 0.94321 | 0.94321 | 0.94321 | 0.0 | 7.84 Comm | 0.36274 | 0.36274 | 0.36274 | 0.0 | 3.02 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.01 Other | | 0.792 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 116 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 : 529609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529609 -485.98633 -485.98633 -281.25612 312.09897 110.59401 -1266.4613 -485.98633 0 529700 -485.98978 -485.98978 -58.382312 17.986392 -119.57021 -73.563118 -485.98978 0 529800 -485.98982 -485.98982 -1.7231383 -2.3414352 -1.6037835 -1.2241963 -485.98982 0 529900 -485.98982 -485.98982 -0.72203116 -0.84393943 -0.81460823 -0.50754581 -485.98982 0 530000 -485.98982 -485.98982 -0.035691816 -0.056255404 -0.040256139 -0.010563906 -485.98982 0 530100 -485.98982 -485.98982 -0.0001275728 -0.00052389956 -0.00096362273 0.0011048039 -485.98982 0 530200 -485.98982 -485.98982 -5.6815867e-06 1.5901979e-05 -8.8442263e-07 -3.2062317e-05 -485.98982 0 530300 -485.98982 -485.98982 -1.9765669e-07 -2.3086552e-07 -1.4142556e-07 -2.2067899e-07 -485.98982 0 530339 -485.98982 -485.98982 -1.2563113e-07 -3.8176006e-07 -2.3383136e-07 2.3869804e-07 -485.98982 0 Loop time of 14.7882 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.986332062 -485.989821627 -485.989821627 Force two-norm initial, final = 1.09266 4.06562e-10 Force max component initial, final = 1.00685 3.03398e-10 Final line search alpha, max atom move = 1 3.03398e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.851 | 12.851 | 12.851 | 0.0 | 86.90 Neigh | 0.69372 | 0.69372 | 0.69372 | 0.0 | 4.69 Comm | 0.39148 | 0.39148 | 0.39148 | 0.0 | 2.65 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.01 Other | | 0.8496 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 530339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530339 -486.07729 -486.07729 -183.93754 124.81251 181.82647 -858.45159 -486.07729 0 530400 -486.07893 -486.07893 -1.8030184 -8.7468584 8.6283247 -5.2905217 -486.07893 0 530500 -486.07896 -486.07896 -3.4171328 -1.6202193 -4.1749299 -4.4562492 -486.07896 0 530600 -486.07896 -486.07896 1.256985 2.4602348 -1.3967404 2.7074605 -486.07896 0 530700 -486.07896 -486.07896 -0.24834334 -0.15078908 -0.30541533 -0.2888256 -486.07896 0 530800 -486.07896 -486.07896 0.068883684 0.13229083 0.13252889 -0.058168666 -486.07896 0 530900 -486.07896 -486.07896 0.022257409 0.021982316 0.040515135 0.004274777 -486.07896 0 531000 -486.07896 -486.07896 0.039081832 0.056333465 0.062356606 -0.0014445741 -486.07896 0 531020 -486.07896 -486.07896 0.029867615 0.045118525 0.039295162 0.0051891584 -486.07896 0 Loop time of 13.5965 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 = -486.077285003 -486.078962877 -486.078962877 Force two-norm initial, final = 0.742297 4.79361e-05 Force max component initial, final = 0.682354 3.58564e-05 Final line search alpha, max atom move = 1 3.58564e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 86.94 Neigh | 0.48467 | 0.48467 | 0.48467 | 0.0 | 3.56 Comm | 0.31163 | 0.31163 | 0.31163 | 0.0 | 2.29 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.01794 | 0.01794 | 0.01794 | 0.0 | 0.13 Other | | 0.9607 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 531020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531020 -486.122 -486.122 -103.55255 -111.26559 226.153 -425.54506 -486.122 0 531100 -486.12244 -486.12244 -9.4773707 -15.562685 -6.3148966 -6.5545304 -486.12244 0 531200 -486.12245 -486.12245 1.8088823 2.072979 0.78186757 2.5718004 -486.12245 0 531300 -486.12245 -486.12245 -0.072040548 -0.67676865 1.5965569 -1.1359099 -486.12245 0 531400 -486.12245 -486.12245 0.017111672 0.0011086869 0.0020494722 0.048176857 -486.12245 0 531500 -486.12245 -486.12245 -8.1945403e-06 -4.6394264e-06 -2.395764e-06 -1.754843e-05 -486.12245 0 531600 -486.12245 -486.12245 -6.0279875e-09 1.5934765e-07 5.93141e-07 -7.7057261e-07 -486.12245 0 531700 -486.12245 -486.12245 9.4807898e-09 6.4820422e-09 1.5456177e-08 6.5041501e-09 -486.12245 0 531800 -486.12245 -486.12245 -4.4169846e-09 -6.0859788e-09 -3.082964e-09 -4.0820112e-09 -486.12245 0 531807 -486.12245 -486.12245 -6.6864521e-10 -1.4878145e-09 -5.2623574e-10 8.1146413e-12 -486.12245 0 Loop time of 15.4258 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.122004624 -486.122449399 -486.122449399 Force two-norm initial, final = 0.410694 3.38333e-12 Force max component initial, final = 0.338214 1.18245e-12 Final line search alpha, max atom move = 1 1.18245e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.628 | 13.628 | 13.628 | 0.0 | 88.35 Neigh | 0.34762 | 0.34762 | 0.34762 | 0.0 | 2.25 Comm | 0.43224 | 0.43224 | 0.43224 | 0.0 | 2.80 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 1.016 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 531807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531807 -486.1183 -486.1183 22.556994 -302.07287 314.85927 54.884584 -486.1183 0 531900 -486.11837 -486.11837 0.28003065 -0.21615858 -0.39897779 1.4552283 -486.11837 0 532000 -486.11837 -486.11837 0.22862401 0.5104256 -0.29462368 0.47007011 -486.11837 0 532100 -486.11837 -486.11837 0.21443096 0.1460388 0.3750301 0.12222399 -486.11837 0 532200 -486.11837 -486.11837 0.079302389 0.078494325 0.075753835 0.083659008 -486.11837 0 532300 -486.11837 -486.11837 0.0027944719 0.0025271257 0.0031487004 0.0027075894 -486.11837 0 532400 -486.11837 -486.11837 5.7989874e-05 0.00022129926 -7.9752822e-05 3.2423182e-05 -486.11837 0 532500 -486.11837 -486.11837 4.5671043e-07 -1.674737e-06 2.0345452e-06 1.0103231e-06 -486.11837 0 532600 -486.11837 -486.11837 -1.4080887e-07 -1.8099365e-07 -1.4055765e-07 -1.0087532e-07 -486.11837 0 532602 -486.11837 -486.11837 -3.932105e-08 3.7771965e-07 2.7295908e-07 -7.6864188e-07 -486.11837 0 Loop time of 15.402 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.118295394 -486.118372258 -486.118372258 Force two-norm initial, final = 0.351578 7.22373e-10 Force max component initial, final = 0.250228 6.10861e-10 Final line search alpha, max atom move = 1 6.10861e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.03 | 14.03 | 14.03 | 0.0 | 91.10 Neigh | 0.18138 | 0.18138 | 0.18138 | 0.0 | 1.18 Comm | 0.24753 | 0.24753 | 0.24753 | 0.0 | 1.61 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0018458 | 0.0018458 | 0.0018458 | 0.0 | 0.01 Other | | 0.9403 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 532602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532602 -486.06999 -486.06999 101.84349 -526.89925 364.79179 467.63792 -486.06999 0 532700 -486.07059 -486.07059 -2.4907435 -2.1331725 -6.2312889 0.89223088 -486.07059 0 532800 -486.07059 -486.07059 -0.71792129 0.57377158 2.3092357 -5.0367712 -486.07059 0 532900 -486.07059 -486.07059 -0.30493943 0.94468531 -0.35257763 -1.506926 -486.07059 0 533000 -486.07059 -486.07059 -0.12845079 -0.064079422 -0.071826028 -0.24944691 -486.07059 0 533080 -486.07059 -486.07059 -0.019964836 -0.031663534 0.039043941 -0.067274915 -486.07059 0 Loop time of 9.52678 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 = -486.069993068 -486.070588844 -486.070588844 Force two-norm initial, final = 0.644621 8.06382e-05 Force max component initial, final = 0.418748 5.34627e-05 Final line search alpha, max atom move = 1 5.34627e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.469 | 8.469 | 8.469 | 0.0 | 88.90 Neigh | 0.24848 | 0.24848 | 0.24848 | 0.0 | 2.61 Comm | 0.20057 | 0.20057 | 0.20057 | 0.0 | 2.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.01 Other | | 0.6074 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 533080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533080 -485.98618 -485.98618 172.63788 -716.98906 396.53962 838.36308 -485.98618 0 533100 -485.98761 -485.98761 -52.412545 54.992188 -191.43299 -20.796829 -485.98761 0 533200 -485.98781 -485.98781 1.2508103 3.6372747 -7.5088425 7.6239986 -485.98781 0 533300 -485.98781 -485.98781 0.26294262 0.17005423 -0.43859879 1.0573724 -485.98781 0 533400 -485.98781 -485.98781 0.10422185 -0.10778836 0.21844374 0.20201018 -485.98781 0 533500 -485.98781 -485.98781 -0.39502373 -0.50054662 -0.35077506 -0.33374952 -485.98781 0 533600 -485.98781 -485.98781 0.015928106 0.026782639 0.018559762 0.0024419178 -485.98781 0 533700 -485.98781 -485.98781 -0.0014547943 -0.0061796747 0.00025941535 0.0015558764 -485.98781 0 533800 -485.98781 -485.98781 3.9585031e-06 0.0019158851 -0.0013315837 -0.00057242587 -485.98781 0 533900 -485.98781 -485.98781 2.9150711e-07 -6.1601635e-07 1.0269432e-06 4.6359445e-07 -485.98781 0 534000 -485.98781 -485.98781 -9.9611101e-09 4.5099356e-09 -2.368614e-08 -1.0707126e-08 -485.98781 0 534069 -485.98781 -485.98781 1.306074e-09 1.7741404e-09 -1.446937e-08 1.6613452e-08 -485.98781 0 Loop time of 19.2935 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.98617664 -485.987813481 -485.987813481 Force two-norm initial, final = 0.959152 1.86522e-11 Force max component initial, final = 0.666319 1.32026e-11 Final line search alpha, max atom move = 1 1.32026e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.342 | 17.342 | 17.342 | 0.0 | 89.88 Neigh | 0.33221 | 0.33221 | 0.33221 | 0.0 | 1.72 Comm | 0.3877 | 0.3877 | 0.3877 | 0.0 | 2.01 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.01 Other | | 1.229 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 534069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534069 -485.87864 -485.87864 221.19042 -817.45429 400.64236 1080.3832 -485.87864 0 534100 -485.88107 -485.88107 26.75982 42.080123 10.785283 27.414053 -485.88107 0 534200 -485.88125 -485.88125 -1.4177016 0.66046516 -4.6263716 -0.28719834 -485.88125 0 534300 -485.88125 -485.88125 -1.0781708 -1.6544243 -0.60960456 -0.9704835 -485.88125 0 534400 -485.88125 -485.88125 -0.41012931 -0.1895714 -0.89709171 -0.14372481 -485.88125 0 534500 -485.88125 -485.88125 -0.13555636 -0.021310172 -0.28081263 -0.10454629 -485.88125 0 534600 -485.88125 -485.88125 0.0038448205 0.025591786 -0.015125393 0.0010680681 -485.88125 0 534700 -485.88125 -485.88125 3.6984309e-06 -1.3904362e-05 -7.0044466e-06 3.2004101e-05 -485.88125 0 534800 -485.88125 -485.88125 1.1602451e-05 1.862367e-05 6.5500963e-06 9.6335877e-06 -485.88125 0 534900 -485.88125 -485.88125 6.9304044e-10 7.3532273e-11 1.7942569e-10 1.8261634e-09 -485.88125 0 534972 -485.88125 -485.88125 -9.5651555e-09 -6.8141813e-09 -1.4616192e-08 -7.2650935e-09 -485.88125 0 Loop time of 17.6269 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.878640982 -485.881247639 -485.881247639 Force two-norm initial, final = 1.16069 1.43836e-11 Force max component initial, final = 0.858762 1.16173e-11 Final line search alpha, max atom move = 1 1.16173e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 89.16 Neigh | 0.31557 | 0.31557 | 0.31557 | 0.0 | 1.79 Comm | 0.45464 | 0.45464 | 0.45464 | 0.0 | 2.58 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.038858 | 0.038858 | 0.038858 | 0.0 | 0.22 Other | | 1.102 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 534972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534972 -485.75935 -485.75935 266.38573 -837.02373 394.62245 1241.5585 -485.75935 0 535000 -485.76225 -485.76225 22.281479 -70.740521 -159.25898 296.84393 -485.76225 0 535100 -485.76257 -485.76257 1.0538945 -2.0787584 3.6851379 1.5553039 -485.76257 0 535200 -485.76257 -485.76257 -0.34828479 -1.64509 -1.1480532 1.7482888 -485.76257 0 535300 -485.76257 -485.76257 0.18953338 0.81703527 -1.3966008 1.1481657 -485.76257 0 535400 -485.76257 -485.76257 -0.0042080877 0.00930301 -0.012013075 -0.0099141984 -485.76257 0 535500 -485.76257 -485.76257 0.003731558 -0.004160082 0.010713855 0.0046409009 -485.76257 0 535600 -485.76257 -485.76257 0.00051242452 0.0016848164 -0.0017355567 0.0015880139 -485.76257 0 535700 -485.76257 -485.76257 1.6536626e-06 -2.2310842e-05 2.4428334e-05 2.8434962e-06 -485.76257 0 535740 -485.76257 -485.76257 -3.4692852e-07 8.4121573e-06 3.2170839e-06 -1.2670027e-05 -485.76257 0 Loop time of 15.2964 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.759350516 -485.76256932 -485.76256932 Force two-norm initial, final = 1.27385 1.28609e-08 Force max component initial, final = 0.987005 1.00709e-08 Final line search alpha, max atom move = 1 1.00709e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.515 | 13.515 | 13.515 | 0.0 | 88.35 Neigh | 0.45877 | 0.45877 | 0.45877 | 0.0 | 3.00 Comm | 0.47498 | 0.47498 | 0.47498 | 0.0 | 3.11 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.022257 | 0.022257 | 0.022257 | 0.0 | 0.15 Other | | 0.8251 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535740 -485.63957 -485.63957 259.02513 -821.35657 358.6693 1239.7626 -485.63957 0 535800 -485.64268 -485.64268 -18.412235 -3.6672265 -33.184691 -18.384787 -485.64268 0 535900 -485.64277 -485.64277 -7.2817017 -5.657349 -13.814623 -2.373133 -485.64277 0 536000 -485.64277 -485.64277 -0.23391655 -0.016830901 0.12309061 -0.80800937 -485.64277 0 536100 -485.64277 -485.64277 0.12089526 0.12353377 0.12651144 0.11264057 -485.64277 0 536200 -485.64277 -485.64277 -2.4677499e-06 3.0875392e-05 4.5499172e-06 -4.2828559e-05 -485.64277 0 536300 -485.64277 -485.64277 -4.9314839e-08 -2.4001098e-06 1.625761e-06 6.2640429e-07 -485.64277 0 536400 -485.64277 -485.64277 1.8729781e-08 1.6065013e-08 4.6808209e-08 -6.6838802e-09 -485.64277 0 536425 -485.64277 -485.64277 -4.9556291e-09 -2.3051694e-08 4.3340104e-09 3.850796e-09 -485.64277 0 Loop time of 13.8797 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.639573326 -485.642767956 -485.642767956 Force two-norm initial, final = 1.2603 2.04112e-11 Force max component initial, final = 0.985735 1.83367e-11 Final line search alpha, max atom move = 1 1.83367e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 87.65 Neigh | 0.54363 | 0.54363 | 0.54363 | 0.0 | 3.92 Comm | 0.29478 | 0.29478 | 0.29478 | 0.0 | 2.12 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.01 Other | | 0.8732 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536425 -485.52829 -485.52829 243.63067 -744.63226 313.70463 1161.8197 -485.52829 0 536500 -485.53099 -485.53099 4.1237301 -54.827741 19.212379 47.986552 -485.53099 0 536600 -485.53103 -485.53103 -3.166654 -2.3495783 -3.992941 -3.1574428 -485.53103 0 536700 -485.53103 -485.53103 -0.12771082 -0.29347427 -0.3376403 0.24798211 -485.53103 0 536800 -485.53103 -485.53103 0.027222823 -0.0083406443 -0.022449305 0.11245842 -485.53103 0 536900 -485.53103 -485.53103 -0.00047311371 0.0020458861 -0.0033214019 -0.00014382534 -485.53103 0 537000 -485.53103 -485.53103 1.1532822e-07 -2.0639205e-06 8.066387e-07 1.6032664e-06 -485.53103 0 537100 -485.53103 -485.53103 -1.1514217e-08 -3.5239845e-08 -3.2937236e-08 3.3634431e-08 -485.53103 0 537159 -485.53103 -485.53103 -1.4935058e-08 -1.9979575e-08 -5.0635597e-09 -1.976204e-08 -485.53103 0 Loop time of 14.7035 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.528288203 -485.531034549 -485.531034549 Force two-norm initial, final = 1.16654 3.57361e-11 Force max component initial, final = 0.923911 1.58947e-11 Final line search alpha, max atom move = 1 1.58947e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.786 | 12.786 | 12.786 | 0.0 | 86.96 Neigh | 0.67397 | 0.67397 | 0.67397 | 0.0 | 4.58 Comm | 0.37515 | 0.37515 | 0.37515 | 0.0 | 2.55 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.01 Other | | 0.8666 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 537159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537159 -485.43271 -485.43271 203.18942 -638.9065 250.69774 997.77701 -485.43271 0 537200 -485.43463 -485.43463 -4.3668514 -9.730778 13.6608 -17.030577 -485.43463 0 537300 -485.43472 -485.43472 1.2992954 0.57568567 6.9380356 -3.6158349 -485.43472 0 537400 -485.43473 -485.43473 3.0029819 4.005914 6.4576625 -1.4546308 -485.43473 0 537500 -485.43473 -485.43473 0.21242408 0.57664138 -1.6941562 1.7547871 -485.43473 0 537600 -485.43473 -485.43473 -0.10914852 -0.79478991 0.043824255 0.42352011 -485.43473 0 537700 -485.43473 -485.43473 0.20127606 0.28131281 0.23994269 0.082572676 -485.43473 0 537800 -485.43473 -485.43473 -0.022650057 -0.029893099 -0.037392749 -0.00066432273 -485.43473 0 537900 -485.43473 -485.43473 3.4648082e-05 -5.6033295e-05 0.00032675761 -0.00016678007 -485.43473 0 538000 -485.43473 -485.43473 -1.4522626e-07 -5.3998126e-07 1.4339947e-07 -3.9096983e-08 -485.43473 0 538073 -485.43473 -485.43473 -7.3675669e-08 -4.7649673e-08 -2.3991992e-08 -1.4938534e-07 -485.43473 0 Loop time of 18.1608 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.432706911 -485.434727449 -485.434727449 Force two-norm initial, final = 0.998611 1.27654e-10 Force max component initial, final = 0.793582 1.18802e-10 Final line search alpha, max atom move = 1 1.18802e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.967 | 15.967 | 15.967 | 0.0 | 87.92 Neigh | 0.61462 | 0.61462 | 0.61462 | 0.0 | 3.38 Comm | 0.38159 | 0.38159 | 0.38159 | 0.0 | 2.10 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.12 Other | | 1.175 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 77 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 : 538073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538073 -485.35841 -485.35841 173.00005 -477.57128 210.00993 786.56149 -485.35841 0 538100 -485.35953 -485.35953 20.816888 14.808117 19.970376 27.672171 -485.35953 0 538200 -485.35964 -485.35964 3.1702187 4.2478461 2.6741057 2.5887044 -485.35964 0 538300 -485.35964 -485.35964 4.8544671 6.7831666 4.3664952 3.4137394 -485.35964 0 538400 -485.35964 -485.35964 1.3682003 1.3775842 0.076467342 2.6505492 -485.35964 0 538500 -485.35964 -485.35964 0.27487653 -0.50755769 0.1160975 1.2160898 -485.35964 0 538600 -485.35964 -485.35964 -0.0022704723 -0.0045359891 -0.0009918917 -0.0012835362 -485.35964 0 538700 -485.35964 -485.35964 -0.00033162693 -0.00026457711 -0.00029385468 -0.000436449 -485.35964 0 538719 -485.35964 -485.35964 0.00049333428 0.00063831582 0.00056871444 0.00027297258 -485.35964 0 Loop time of 12.7096 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.358411265 -485.359644626 -485.359644626 Force two-norm initial, final = 0.778637 7.58144e-07 Force max component initial, final = 0.625678 5.07888e-07 Final line search alpha, max atom move = 1 5.07888e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 88.41 Neigh | 0.3391 | 0.3391 | 0.3391 | 0.0 | 2.67 Comm | 0.32857 | 0.32857 | 0.32857 | 0.0 | 2.59 Output | 0.016598 | 0.016598 | 0.016598 | 0.0 | 0.13 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 0.7872 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 538719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538719 -485.30875 -485.30875 131.02062 -296.82882 135.73371 554.15698 -485.30875 0 538800 -485.30933 -485.30933 -23.954676 -11.73291 -36.717636 -23.413481 -485.30933 0 538900 -485.30933 -485.30933 0.9194692 1.8035785 -0.33363684 1.2884659 -485.30933 0 539000 -485.30933 -485.30933 0.031739395 -0.098080416 0.17366711 0.019631492 -485.30933 0 539100 -485.30933 -485.30933 -0.0037845733 -0.036093649 -0.04901375 0.073753679 -485.30933 0 539200 -485.30933 -485.30933 -0.00014810789 -0.0004917881 0.00017939617 -0.00013193174 -485.30933 0 539225 -485.30933 -485.30933 9.733133e-07 -3.3897447e-06 -2.8394241e-06 9.1491087e-06 -485.30933 0 Loop time of 10.0054 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.308746506 -485.309330816 -485.309330816 Force two-norm initial, final = 0.530377 1.70901e-08 Force max component initial, final = 0.440859 7.27827e-09 Final line search alpha, max atom move = 1 7.27827e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8534 | 8.8534 | 8.8534 | 0.0 | 88.49 Neigh | 0.25113 | 0.25113 | 0.25113 | 0.0 | 2.51 Comm | 0.23588 | 0.23588 | 0.23588 | 0.0 | 2.36 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.01 Other | | 0.6636 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 539225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539225 -485.28573 -485.28573 60.303594 -130.66226 65.989468 245.58358 -485.28573 0 539300 -485.28586 -485.28586 1.7114298 0.36177348 1.9542523 2.8182637 -485.28586 0 539400 -485.28586 -485.28586 0.22307071 0.44013029 -0.30917357 0.53825542 -485.28586 0 539500 -485.28586 -485.28586 0.51160101 0.26884138 0.93795523 0.32800641 -485.28586 0 539600 -485.28586 -485.28586 -0.0011434565 0.00042175502 -0.0026675138 -0.0011846106 -485.28586 0 539700 -485.28586 -485.28586 -2.9563543e-05 -0.00039522851 0.0001154889 0.00019104897 -485.28586 0 539800 -485.28586 -485.28586 -3.4797703e-08 1.753329e-07 -9.7111946e-07 6.9139345e-07 -485.28586 0 539900 -485.28586 -485.28586 3.0568583e-08 5.6275185e-08 -3.7417574e-09 3.9172322e-08 -485.28586 0 539903 -485.28586 -485.28586 -9.8591303e-09 -1.3219028e-08 2.7251895e-09 -1.9083553e-08 -485.28586 0 Loop time of 13.0453 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 = -485.285725433 -485.28585614 -485.28585614 Force two-norm initial, final = 0.237147 1.98931e-11 Force max component initial, final = 0.19539 1.51829e-11 Final line search alpha, max atom move = 1 1.51829e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.899 | 11.899 | 11.899 | 0.0 | 91.21 Neigh | 0.14234 | 0.14234 | 0.14234 | 0.0 | 1.09 Comm | 0.33677 | 0.33677 | 0.33677 | 0.0 | 2.58 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.6657 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 539903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539903 -485.2901 -485.2901 -3.6747387 31.654728 -10.636947 -32.041997 -485.2901 0 540000 -485.29012 -485.29012 -1.5201595 -1.1304262 -0.19238703 -3.2376653 -485.29012 0 540100 -485.29012 -485.29012 0.36966939 0.33711278 -0.034582627 0.806478 -485.29012 0 540200 -485.29012 -485.29012 -0.0554006 -0.069051152 -0.038886237 -0.05826441 -485.29012 0 540300 -485.29012 -485.29012 -0.0071448318 -0.0030746898 -0.012750205 -0.0056096002 -485.29012 0 540400 -485.29012 -485.29012 -3.4873812e-08 2.9946723e-08 -3.9875715e-09 -1.3058059e-07 -485.29012 0 540500 -485.29012 -485.29012 -1.3968423e-08 -1.7104756e-08 -1.5637219e-08 -9.1632943e-09 -485.29012 0 540571 -485.29012 -485.29012 -1.2713013e-08 -1.0913994e-08 -3.4487233e-09 -2.3776322e-08 -485.29012 0 Loop time of 12.7256 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.290102458 -485.290118279 -485.290118279 Force two-norm initial, final = 0.0444962 2.25923e-11 Force max component initial, final = 0.0254941 1.89176e-11 Final line search alpha, max atom move = 1 1.89176e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.714 | 11.714 | 11.714 | 0.0 | 92.05 Neigh | 0.02308 | 0.02308 | 0.02308 | 0.0 | 0.18 Comm | 0.30926 | 0.30926 | 0.30926 | 0.0 | 2.43 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.01 Other | | 0.6769 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540571 -485.32193 -485.32193 -51.395842 215.00953 -72.020786 -297.17627 -485.32193 0 540600 -485.32213 -485.32213 2.9768987 14.801594 4.0493501 -9.9202476 -485.32213 0 540700 -485.32215 -485.32215 1.3945881 -3.4318737 3.7946942 3.8209439 -485.32215 0 540800 -485.32215 -485.32215 1.0849665 0.62172567 1.6704313 0.96274239 -485.32215 0 540900 -485.32215 -485.32215 -0.44300051 -0.86016285 -0.28462162 -0.18421705 -485.32215 0 540966 -485.32215 -485.32215 -0.0079333901 0.11198704 0.067800221 -0.20358743 -485.32215 0 Loop time of 7.75622 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 = -485.321931579 -485.322146521 -485.322146521 Force two-norm initial, final = 0.310075 0.000194363 Force max component initial, final = 0.236446 0.000161988 Final line search alpha, max atom move = 1 0.000161988 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9754 | 6.9754 | 6.9754 | 0.0 | 89.93 Neigh | 0.21334 | 0.21334 | 0.21334 | 0.0 | 2.75 Comm | 0.13141 | 0.13141 | 0.13141 | 0.0 | 1.69 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.02134 | 0.02134 | 0.02134 | 0.0 | 0.28 Other | | 0.4145 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 540966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540966 -485.37954 -485.37954 -106.2274 376.30093 -133.29971 -561.68344 -485.37954 0 541000 -485.38022 -485.38022 62.503249 40.739243 121.3689 25.401608 -485.38022 0 541100 -485.38027 -485.38027 -2.0247036 -0.37999982 -4.1996084 -1.4945025 -485.38027 0 541200 -485.38027 -485.38027 -1.9020111 -0.28041879 -2.7093264 -2.716288 -485.38027 0 541300 -485.38027 -485.38027 -0.66344877 -1.0814271 -0.016018717 -0.8929005 -485.38027 0 541400 -485.38027 -485.38027 -0.0022454829 -0.0040242609 -0.0057463108 0.0030341231 -485.38027 0 541500 -485.38027 -485.38027 -0.00020612664 -0.00025664101 -0.00040622462 4.4485711e-05 -485.38027 0 541600 -485.38027 -485.38027 -3.0163353e-05 -3.2542536e-05 -3.3860625e-05 -2.4086898e-05 -485.38027 0 541700 -485.38027 -485.38027 3.7230668e-08 -2.7264121e-07 2.4478506e-07 1.3954816e-07 -485.38027 0 541770 -485.38027 -485.38027 -5.566974e-09 2.749971e-09 -6.5612361e-10 -1.879477e-08 -485.38027 0 Loop time of 15.6125 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.379543338 -485.380268125 -485.380268125 Force two-norm initial, final = 0.570196 3.50797e-11 Force max component initial, final = 0.446883 1.49542e-11 Final line search alpha, max atom move = 1 1.49542e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.409 | 14.409 | 14.409 | 0.0 | 92.29 Neigh | 0.41602 | 0.41602 | 0.41602 | 0.0 | 2.66 Comm | 0.26336 | 0.26336 | 0.26336 | 0.0 | 1.69 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.01 Other | | 0.5218 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 541770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541770 -485.46069 -485.46069 -180.23405 502.30114 -215.57912 -827.42415 -485.46069 0 541800 -485.46202 -485.46202 -9.6956222 -7.4259167 -0.39469152 -21.266258 -485.46202 0 541900 -485.46213 -485.46213 2.8174351 2.4732407 3.4039605 2.5751042 -485.46213 0 542000 -485.46213 -485.46213 2.3644299 1.6631657 0.90203954 4.5280846 -485.46213 0 542100 -485.46213 -485.46213 0.22306596 0.39704356 -0.090530286 0.36268462 -485.46213 0 542200 -485.46213 -485.46213 -0.0019789035 -0.00013219287 -0.030241095 0.024436577 -485.46213 0 542300 -485.46213 -485.46213 -4.9550117e-06 -7.5524441e-05 -0.00019158104 0.00025224044 -485.46213 0 542400 -485.46213 -485.46213 -2.4919653e-06 -2.1400948e-05 2.6957156e-05 -1.3032104e-05 -485.46213 0 542500 -485.46213 -485.46213 -1.486132e-07 -6.933495e-06 1.1594909e-05 -5.1072537e-06 -485.46213 0 542600 -485.46213 -485.46213 -2.4616702e-08 1.1635352e-09 -4.4245993e-08 -3.0767647e-08 -485.46213 0 542637 -485.46213 -485.46213 2.0664044e-08 2.5833917e-08 3.7248331e-08 -1.090115e-09 -485.46213 0 Loop time of 16.7843 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.460686818 -485.462128144 -485.462128144 Force two-norm initial, final = 0.818639 3.7328e-11 Force max component initial, final = 0.658258 2.96321e-11 Final line search alpha, max atom move = 1 2.96321e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.035 | 15.035 | 15.035 | 0.0 | 89.58 Neigh | 0.44564 | 0.44564 | 0.44564 | 0.0 | 2.66 Comm | 0.30476 | 0.30476 | 0.30476 | 0.0 | 1.82 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.01 Other | | 0.9967 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 542637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542637 -485.56122 -485.56122 -203.41062 645.88575 -242.53531 -1013.5823 -485.56122 0 542700 -485.56336 -485.56336 51.373069 3.0037582 109.64584 41.469612 -485.56336 0 542800 -485.5634 -485.5634 -1.7195925 -2.2933107 1.2768555 -4.1423225 -485.5634 0 542900 -485.5634 -485.5634 -1.9856709 -1.1758436 -6.0283194 1.2471503 -485.5634 0 543000 -485.5634 -485.5634 0.97135485 -2.2814361 0.28300924 4.9124914 -485.5634 0 543100 -485.5634 -485.5634 0.0010962103 -0.006623689 0.075648341 -0.065736021 -485.5634 0 543200 -485.5634 -485.5634 -0.00014537093 -0.0055748677 0.0032921778 0.0018465771 -485.5634 0 543300 -485.5634 -485.5634 -0.00048143535 -0.00059144002 -0.00051798514 -0.00033488089 -485.5634 0 543400 -485.5634 -485.5634 5.1782697e-07 -1.3363206e-05 1.3645102e-05 1.2715855e-06 -485.5634 0 543407 -485.5634 -485.5634 -4.5446757e-06 -4.1249999e-06 -4.9961866e-06 -4.5128407e-06 -485.5634 0 Loop time of 15.1285 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.561223226 -485.563403944 -485.563403944 Force two-norm initial, final = 1.01131 6.54121e-09 Force max component initial, final = 0.80626 3.97414e-09 Final line search alpha, max atom move = 1 3.97414e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 88.07 Neigh | 0.5938 | 0.5938 | 0.5938 | 0.0 | 3.93 Comm | 0.42102 | 0.42102 | 0.42102 | 0.0 | 2.78 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.042683 | 0.042683 | 0.042683 | 0.0 | 0.28 Other | | 0.7473 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 543407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543407 -485.67526 -485.67526 -237.5874 729.73913 -291.61629 -1150.885 -485.67526 0 543500 -485.67808 -485.67808 7.8959929 -15.202571 22.252861 16.637689 -485.67808 0 543600 -485.6781 -485.6781 0.10376963 -0.12855933 0.89879762 -0.45892941 -485.6781 0 543700 -485.6781 -485.6781 0.23800468 0.058597069 0.019287107 0.63612986 -485.6781 0 543800 -485.6781 -485.6781 -0.0036251712 -0.0019622826 -0.0030069669 -0.005906264 -485.6781 0 543900 -485.6781 -485.6781 -0.00012523813 -0.00021283562 -0.00034955356 0.00018667478 -485.6781 0 Loop time of 9.89563 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.675257022 -485.678102838 -485.678102838 Force two-norm initial, final = 1.14873 4.24462e-07 Force max component initial, final = 0.915354 2.7801e-07 Final line search alpha, max atom move = 1 2.7801e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0097 | 8.0097 | 8.0097 | 0.0 | 80.94 Neigh | 0.50099 | 0.50099 | 0.50099 | 0.0 | 5.06 Comm | 0.24092 | 0.24092 | 0.24092 | 0.0 | 2.43 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.21 Modify | 0.017464 | 0.017464 | 0.017464 | 0.0 | 0.18 Other | | 1.106 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 543900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543900 -485.79528 -485.79528 -239.45626 796.2872 -332.79654 -1181.8594 -485.79528 0 544000 -485.79836 -485.79836 -27.723984 -18.366145 -34.887854 -29.917952 -485.79836 0 544100 -485.79838 -485.79838 -0.075240931 0.93062141 2.9465097 -4.1028539 -485.79838 0 544200 -485.79838 -485.79838 -0.20344844 0.88875394 0.5690391 -2.0681383 -485.79838 0 544300 -485.79838 -485.79838 0.049970925 -0.37523598 0.67135214 -0.14620338 -485.79838 0 544400 -485.79838 -485.79838 -0.081977813 0.57411445 -0.29596792 -0.52407997 -485.79838 0 544500 -485.79838 -485.79838 -0.11050778 -0.19749087 -0.075606543 -0.05842593 -485.79838 0 544599 -485.79838 -485.79838 0.0003056747 0.025641218 0.0055175162 -0.03024171 -485.79838 0 Loop time of 14.3682 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.795284088 -485.798383706 -485.798383706 Force two-norm initial, final = 1.20549 4.68964e-05 Force max component initial, final = 0.939837 2.40522e-05 Final line search alpha, max atom move = 1 2.40522e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.34 | 12.34 | 12.34 | 0.0 | 85.88 Neigh | 0.96254 | 0.96254 | 0.96254 | 0.0 | 6.70 Comm | 0.32513 | 0.32513 | 0.32513 | 0.0 | 2.26 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.01 Other | | 0.7389 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544599 -485.91116 -485.91116 -256.58261 779.66413 -385.64209 -1163.7699 -485.91116 0 544600 -485.91146 -485.91146 203.92013 299.67664 33.654713 278.42903 -485.91146 0 544700 -485.91415 -485.91415 -23.227367 -22.502886 -37.862723 -9.3164937 -485.91415 0 544800 -485.91416 -485.91416 0.31982306 0.30002957 0.78704778 -0.12760818 -485.91416 0 544900 -485.91416 -485.91416 -0.50052658 0.53921358 -0.8326211 -1.2081722 -485.91416 0 545000 -485.91416 -485.91416 -0.031687448 -0.12432577 0.017245694 0.012017729 -485.91416 0 545100 -485.91416 -485.91416 -4.6857484e-06 -5.1604002e-05 -4.5818444e-05 8.3365201e-05 -485.91416 0 545200 -485.91416 -485.91416 2.3546351e-06 2.2532635e-06 1.9628596e-06 2.847782e-06 -485.91416 0 545208 -485.91416 -485.91416 -8.6757157e-07 -1.0815038e-06 -8.4768656e-07 -6.7352434e-07 -485.91416 0 Loop time of 12.0102 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.911157526 -485.914164597 -485.914164597 Force two-norm initial, final = 1.19457 1.22537e-09 Force max component initial, final = 0.925309 8.59479e-10 Final line search alpha, max atom move = 1 8.59479e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 86.54 Neigh | 0.31758 | 0.31758 | 0.31758 | 0.0 | 2.64 Comm | 0.39176 | 0.39176 | 0.39176 | 0.0 | 3.26 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.17 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.01 Other | | 0.8853 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545208 -486.01196 -486.01196 -227.88827 734.43275 -396.52285 -1021.5747 -486.01196 0 545300 -486.01425 -486.01425 3.6662986 -0.66360804 1.8762988 9.7862051 -486.01425 0 545400 -486.01427 -486.01427 -2.7364332 -4.0495394 -1.1128435 -3.0469168 -486.01427 0 545500 -486.01427 -486.01427 0.080712183 -0.34776667 -1.0733254 1.6632286 -486.01427 0 545600 -486.01427 -486.01427 -0.027103695 -0.081865672 0.083202096 -0.082647509 -486.01427 0 545700 -486.01427 -486.01427 0.00063124013 0.0024852609 3.565654e-05 -0.00062719705 -486.01427 0 545800 -486.01427 -486.01427 -0.00047921768 -0.00038147797 -0.0005703868 -0.00048578827 -486.01427 0 545900 -486.01427 -486.01427 2.6862179e-05 -1.0428998e-05 -3.6971144e-05 0.00012798668 -486.01427 0 545984 -486.01427 -486.01427 1.5245674e-07 -7.2349491e-08 8.4696623e-08 4.450231e-07 -486.01427 0 Loop time of 15.1911 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.011962563 -486.014271258 -486.014271258 Force two-norm initial, final = 1.08143 3.72772e-10 Force max component initial, final = 0.812113 3.53822e-10 Final line search alpha, max atom move = 1 3.53822e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.495 | 13.495 | 13.495 | 0.0 | 88.83 Neigh | 0.49581 | 0.49581 | 0.49581 | 0.0 | 3.26 Comm | 0.36795 | 0.36795 | 0.36795 | 0.0 | 2.42 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.12 Other | | 0.814 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 545984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545984 -486.08557 -486.08557 -163.87652 624.68807 -384.28192 -732.0357 -486.08557 0 546000 -486.0866 -486.0866 -141.30449 -233.82184 0.90316268 -190.9948 -486.0866 0 546100 -486.08683 -486.08683 -3.9966785 -1.4438282 -13.225327 2.6791192 -486.08683 0 546200 -486.08684 -486.08684 2.8321116 5.7953388 0.19127122 2.5097248 -486.08684 0 546300 -486.08684 -486.08684 1.3139123 1.869036 1.6490514 0.42364945 -486.08684 0 546400 -486.08684 -486.08684 -0.017321897 0.027677991 -0.19838067 0.11873699 -486.08684 0 546500 -486.08684 -486.08684 -0.086011376 -0.15755099 -0.11448152 0.013998382 -486.08684 0 546600 -486.08684 -486.08684 0.084094894 0.11454428 0.12502725 0.012713158 -486.08684 0 546700 -486.08684 -486.08684 -0.001242449 0.022867815 -0.025386312 -0.0012088499 -486.08684 0 546800 -486.08684 -486.08684 -0.0056551274 -0.0045117917 -0.0060539598 -0.0063996308 -486.08684 0 546900 -486.08684 -486.08684 0.0013943995 0.0012539925 0.0022715323 0.00065767384 -486.08684 0 547000 -486.08684 -486.08684 -0.00011357666 -0.00011305185 -0.00011368793 -0.00011399021 -486.08684 0 547094 -486.08684 -486.08684 -1.8377351e-07 -7.1343623e-06 8.7109123e-06 -2.1278705e-06 -486.08684 0 Loop time of 21.7492 on 1 procs for 1110 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.085574574 -486.086840265 -486.086840265 Force two-norm initial, final = 0.846038 9.38156e-09 Force max component initial, final = 0.58186 6.92443e-09 Final line search alpha, max atom move = 1 6.92443e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.438 | 19.438 | 19.438 | 0.0 | 89.37 Neigh | 0.59393 | 0.59393 | 0.59393 | 0.0 | 2.73 Comm | 0.44566 | 0.44566 | 0.44566 | 0.0 | 2.05 Output | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.00 Modify | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.11 Other | | 1.248 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 547094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547094 -486.12098 -486.12098 -95.156722 450.67276 -375.40838 -360.73454 -486.12098 0 547100 -486.12123 -486.12123 -39.488247 16.90012 -14.946041 -120.41882 -486.12123 0 547200 -486.12135 -486.12135 -3.0595314 -2.1775086 -2.7384012 -4.2626845 -486.12135 0 547300 -486.12135 -486.12135 0.13063216 0.25665863 0.11777973 0.017458113 -486.12135 0 547400 -486.12135 -486.12135 0.01034223 -0.0042507484 0.021246854 0.014030585 -486.12135 0 547500 -486.12135 -486.12135 -1.1416729e-05 -6.5748531e-06 -1.4307731e-05 -1.3367602e-05 -486.12135 0 547600 -486.12135 -486.12135 7.0209598e-09 5.3207944e-11 8.8292723e-09 1.2180399e-08 -486.12135 0 547700 -486.12135 -486.12135 2.9666962e-09 -6.625974e-09 1.6737913e-08 -1.2118503e-09 -486.12135 0 547780 -486.12135 -486.12135 -7.7359518e-10 -1.1538768e-09 -1.6269725e-09 4.6006383e-10 -486.12135 0 Loop time of 13.3506 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.120982019 -486.121349526 -486.121349526 Force two-norm initial, final = 0.555939 3.21431e-12 Force max component initial, final = 0.358182 1.29321e-12 Final line search alpha, max atom move = 1 1.29321e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.947 | 11.947 | 11.947 | 0.0 | 89.49 Neigh | 0.3208 | 0.3208 | 0.3208 | 0.0 | 2.40 Comm | 0.36351 | 0.36351 | 0.36351 | 0.0 | 2.72 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.01 Other | | 0.717 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 547780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547780 -486.11022 -486.11022 26.780304 260.38109 -290.46749 110.42731 -486.11022 0 547800 -486.11031 -486.11031 -23.18501 -27.110833 -16.451712 -25.992486 -486.11031 0 547900 -486.11031 -486.11031 1.8355554 0.79446156 1.5829452 3.1292595 -486.11031 0 548000 -486.11031 -486.11031 1.3756683 2.459544 1.1705763 0.49688456 -486.11031 0 548100 -486.11031 -486.11031 -0.43844325 -0.72742913 -1.0796554 0.49175483 -486.11031 0 548200 -486.11031 -486.11031 -0.12531867 -0.16217341 -0.070731152 -0.14305145 -486.11031 0 548300 -486.11031 -486.11031 -0.0015285398 0.00052694164 -0.012483202 0.007370641 -486.11031 0 548332 -486.11031 -486.11031 0.0025065596 -0.0013573453 0.0031229896 0.0057540345 -486.11031 0 Loop time of 10.739 on 1 procs for 552 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 = -486.110223768 -486.110314354 -486.110314354 Force two-norm initial, final = 0.325605 9.10091e-06 Force max component initial, final = 0.230843 4.57284e-06 Final line search alpha, max atom move = 1 4.57284e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6959 | 9.6959 | 9.6959 | 0.0 | 90.29 Neigh | 0.16452 | 0.16452 | 0.16452 | 0.0 | 1.53 Comm | 0.33926 | 0.33926 | 0.33926 | 0.0 | 3.16 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.20 Other | | 0.5174 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 548332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548332 -486.05109 -486.05109 129.62421 38.308256 -230.66414 581.22851 -486.05109 0 548400 -486.05185 -486.05185 -19.427898 -10.413873 -21.879491 -25.990329 -486.05185 0 548500 -486.05187 -486.05187 0.55857683 0.83871299 0.552897 0.28412051 -486.05187 0 548600 -486.05187 -486.05187 -0.26422069 0.31102073 -0.56319037 -0.54049244 -486.05187 0 548700 -486.05187 -486.05187 -0.61453453 -0.12177835 -1.5036575 -0.21816772 -486.05187 0 548800 -486.05187 -486.05187 -0.019244856 -0.019561303 -0.010335405 -0.027837861 -486.05187 0 548900 -486.05187 -486.05187 -0.00060918003 -2.5657613e-05 -0.0052985209 0.0034966385 -486.05187 0 549000 -486.05187 -486.05187 -4.5086832e-05 0.00039470029 -0.0010294501 0.00049948931 -486.05187 0 549100 -486.05187 -486.05187 2.8427138e-07 -1.1242098e-06 -2.7341677e-06 4.7111916e-06 -486.05187 0 549135 -486.05187 -486.05187 5.2093134e-08 1.1830215e-07 4.6265564e-08 -8.2883125e-09 -486.05187 0 Loop time of 16.1759 on 1 procs for 803 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 = -486.051092195 -486.051871735 -486.051871735 Force two-norm initial, final = 0.523687 1.06855e-10 Force max component initial, final = 0.461926 9.40268e-11 Final line search alpha, max atom move = 1 9.40268e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.537 | 14.537 | 14.537 | 0.0 | 89.87 Neigh | 0.28964 | 0.28964 | 0.28964 | 0.0 | 1.79 Comm | 0.27088 | 0.27088 | 0.27088 | 0.0 | 1.67 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.01 Other | | 1.076 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 549135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549135 -485.94741 -485.94741 235.42214 -190.75479 -147.52188 1044.5431 -485.94741 0 549200 -485.94968 -485.94968 41.591647 -14.461803 70.265741 68.971003 -485.94968 0 549300 -485.94974 -485.94974 2.7437848 0.13702972 6.5350497 1.5592751 -485.94974 0 549400 -485.94974 -485.94974 -3.0646343 -3.2183894 -2.1475694 -3.8279441 -485.94974 0 549500 -485.94974 -485.94974 0.25355294 0.42320549 0.16776966 0.16968367 -485.94974 0 549600 -485.94974 -485.94974 0.032368163 0.015691489 0.048578199 0.032834801 -485.94974 0 549700 -485.94974 -485.94974 -0.0011009537 0.032020788 -0.025742762 -0.0095808875 -485.94974 0 549800 -485.94974 -485.94974 -0.00072947326 -0.0019773495 -2.625968e-05 -0.00018481058 -485.94974 0 549900 -485.94974 -485.94974 -3.9895299e-08 -2.4668187e-07 -6.3470295e-07 7.6169892e-07 -485.94974 0 550000 -485.94974 -485.94974 2.1060381e-09 1.9169695e-08 -2.2398097e-08 9.5465159e-09 -485.94974 0 550075 -485.94974 -485.94974 -3.2924787e-09 -1.6957119e-09 -1.1634331e-08 3.452607e-09 -485.94974 0 Loop time of 18.5866 on 1 procs for 940 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 = -485.947406832 -485.949743847 -485.949743847 Force two-norm initial, final = 0.897531 1.15708e-11 Force max component initial, final = 0.830202 9.24837e-12 Final line search alpha, max atom move = 1 9.24837e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.446 | 16.446 | 16.446 | 0.0 | 88.48 Neigh | 0.49643 | 0.49643 | 0.49643 | 0.0 | 2.67 Comm | 0.59598 | 0.59598 | 0.59598 | 0.0 | 3.21 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.002224 | 0.002224 | 0.002224 | 0.0 | 0.01 Other | | 1.046 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 69 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 : 550075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550075 -485.80826 -485.80826 321.37585 -401.81603 -76.843145 1442.7867 -485.80826 0 550100 -485.81214 -485.81214 36.579035 56.333102 80.171468 -26.767465 -485.81214 0 550200 -485.81249 -485.81249 -39.782658 -27.293758 -40.908504 -51.145711 -485.81249 0 550300 -485.81251 -485.81251 -3.1111317 -3.0946761 -6.5977067 0.35898774 -485.81251 0 550400 -485.81251 -485.81251 0.80098219 0.66158976 2.2563878 -0.515031 -485.81251 0 550500 -485.81251 -485.81251 0.087966624 -1.2307654 0.25651926 1.238146 -485.81251 0 550600 -485.81251 -485.81251 -0.029509081 0.036474838 0.099749339 -0.22475142 -485.81251 0 550700 -485.81251 -485.81251 -0.09427026 -0.25920149 -0.31161069 0.2880014 -485.81251 0 550800 -485.81251 -485.81251 0.061625945 0.028999115 0.070374611 0.08550411 -485.81251 0 550900 -485.81251 -485.81251 2.3637324e-05 8.6037995e-05 9.8384056e-05 -0.00011351008 -485.81251 0 551000 -485.81251 -485.81251 -1.5644557e-05 -9.555024e-06 -7.8466179e-06 -2.9532028e-05 -485.81251 0 551100 -485.81251 -485.81251 5.9168456e-07 6.983951e-07 8.6298063e-07 2.1367794e-07 -485.81251 0 551188 -485.81251 -485.81251 -8.8622967e-09 -9.7057577e-09 -1.6320977e-08 -5.6015522e-10 -485.81251 0 Loop time of 23.2122 on 1 procs for 1113 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 = -485.808264692 -485.812509133 -485.812509133 Force two-norm initial, final = 1.25167 1.53608e-11 Force max component initial, final = 1.14688 1.29758e-11 Final line search alpha, max atom move = 1 1.29758e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.456 | 20.456 | 20.456 | 0.0 | 88.13 Neigh | 1.1325 | 1.1325 | 1.1325 | 0.0 | 4.88 Comm | 0.53955 | 0.53955 | 0.53955 | 0.0 | 2.32 Output | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.00 Modify | 0.0026648 | 0.0026648 | 0.0026648 | 0.0 | 0.01 Other | | 1.081 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 130 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 : 551188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551188 -485.64562 -485.64562 364.48136 -571.26258 -38.09563 1702.8023 -485.64562 0 551200 -485.65017 -485.65017 36.778899 -203.55594 482.89703 -169.00439 -485.65017 0 551300 -485.6514 -485.6514 -6.1085839 -3.3423538 -9.4353659 -5.5480321 -485.6514 0 551400 -485.65142 -485.65142 -0.71771472 -1.8220794 -1.2548388 0.923774 -485.65142 0 551500 -485.65142 -485.65142 -0.42853703 -0.42554168 -0.83868114 -0.021388279 -485.65142 0 551600 -485.65142 -485.65142 -0.48065668 -0.50773325 -0.22983578 -0.70440102 -485.65142 0 551700 -485.65142 -485.65142 0.025313443 0.059745131 0.035986023 -0.019790825 -485.65142 0 551800 -485.65142 -485.65142 -0.029976452 -0.0069114505 -0.021450507 -0.061567399 -485.65142 0 551900 -485.65142 -485.65142 0.0055864515 0.021868115 -0.0051213111 1.2550647e-05 -485.65142 0 552000 -485.65142 -485.65142 1.9310694e-08 2.655351e-07 1.9552752e-07 -4.0313053e-07 -485.65142 0 552100 -485.65142 -485.65142 5.6180872e-08 6.5906975e-08 -9.8627746e-10 1.0362192e-07 -485.65142 0 552200 -485.65142 -485.65142 -3.2046871e-09 -1.4614254e-09 -4.4364031e-09 -3.7162328e-09 -485.65142 0 552294 -485.65142 -485.65142 -6.7097204e-09 -7.7998864e-09 -7.5133982e-09 -4.8158766e-09 -485.65142 0 Loop time of 21.3959 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.645622921 -485.65141695 -485.65141695 Force two-norm initial, final = 1.49752 1.05459e-11 Force max component initial, final = 1.35383 6.20425e-12 Final line search alpha, max atom move = 1 6.20425e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.479 | 19.479 | 19.479 | 0.0 | 91.04 Neigh | 0.60796 | 0.60796 | 0.60796 | 0.0 | 2.84 Comm | 0.26895 | 0.26895 | 0.26895 | 0.0 | 1.26 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.018773 | 0.018773 | 0.018773 | 0.0 | 0.09 Other | | 1.021 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 70 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 : 552294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552294 -485.47197 -485.47197 385.6502 -693.37885 17.690152 1832.6393 -485.47197 0 552300 -485.4764 -485.4764 4.9190136 -69.656599 121.14936 -36.735721 -485.4764 0 552400 -485.47859 -485.47859 1.8010361 -10.582478 9.139404 6.846182 -485.47859 0 552500 -485.47859 -485.47859 -4.6882066 -6.1538056 -6.3553496 -1.5554647 -485.47859 0 552600 -485.47859 -485.47859 0.67012571 -0.055990476 -0.54229096 2.6086586 -485.47859 0 552700 -485.47859 -485.47859 -0.34088289 0.92745869 -0.98555089 -0.96455646 -485.47859 0 552800 -485.47859 -485.47859 -0.0036779646 -0.20263149 0.069524253 0.12207334 -485.47859 0 552900 -485.47859 -485.47859 0.026477386 0.030939303 0.013211552 0.035281304 -485.47859 0 553000 -485.47859 -485.47859 -4.6974022e-06 -6.4564484e-06 1.0321218e-05 -1.7956976e-05 -485.47859 0 553100 -485.47859 -485.47859 2.3872346e-06 1.9506424e-06 2.9056032e-06 2.3054581e-06 -485.47859 0 553200 -485.47859 -485.47859 -2.1557294e-09 4.6589992e-09 -5.8259106e-09 -5.3002768e-09 -485.47859 0 553246 -485.47859 -485.47859 3.528691e-09 2.7361258e-09 6.1910007e-09 1.6589466e-09 -485.47859 0 Loop time of 18.5191 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.471973739 -485.478594156 -485.478594156 Force two-norm initial, final = 1.63207 7.50441e-12 Force max component initial, final = 1.45738 4.92407e-12 Final line search alpha, max atom move = 1 4.92407e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.305 | 16.305 | 16.305 | 0.0 | 88.05 Neigh | 0.47337 | 0.47337 | 0.47337 | 0.0 | 2.56 Comm | 0.39495 | 0.39495 | 0.39495 | 0.0 | 2.13 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.01 Other | | 1.343 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 553246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553246 -485.40716 -485.40716 152.81929 -7.0019442 -271.29494 736.75476 -485.40716 0 553300 -485.40818 -485.40818 7.5998019 18.569252 10.619988 -6.3898344 -485.40818 0 553400 -485.40822 -485.40822 0.088010103 0.33432605 1.1657342 -1.2360299 -485.40822 0 553500 -485.40822 -485.40822 0.34399637 -0.086877847 -0.99430555 2.1131725 -485.40822 0 553600 -485.40822 -485.40822 0.00092389143 -0.025987999 0.036172894 -0.0074132208 -485.40822 0 553700 -485.40822 -485.40822 -0.0092317154 0.023408542 -0.013262772 -0.037840916 -485.40822 0 553800 -485.40822 -485.40822 -0.00014807466 -0.00025590148 -3.4533962e-05 -0.00015378852 -485.40822 0 553900 -485.40822 -485.40822 -8.3132386e-06 -1.1925221e-05 2.1826787e-06 -1.5197174e-05 -485.40822 0 554000 -485.40822 -485.40822 -3.0405325e-08 -1.8039687e-08 3.2812552e-08 -1.0598884e-07 -485.40822 0 554100 -485.40822 -485.40822 -2.3761488e-09 -1.3013409e-10 -2.7461824e-09 -4.2521299e-09 -485.40822 0 554131 -485.40822 -485.40822 -6.1454815e-09 3.2479155e-09 5.2537909e-09 -2.6938151e-08 -485.40822 0 Loop time of 17.0512 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 = -485.407158259 -485.408224685 -485.408224685 Force two-norm initial, final = 0.653716 2.23412e-11 Force max component initial, final = 0.586036 2.14259e-11 Final line search alpha, max atom move = 1 2.14259e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.581 | 14.581 | 14.581 | 0.0 | 85.51 Neigh | 0.2973 | 0.2973 | 0.2973 | 0.0 | 1.74 Comm | 0.59934 | 0.59934 | 0.59934 | 0.0 | 3.51 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0020418 | 0.0020418 | 0.0020418 | 0.0 | 0.01 Other | | 1.571 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 554131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554131 -485.21946 -485.21946 394.43375 -750.34954 -25.738838 1959.3896 -485.21946 0 554200 -485.2266 -485.2266 -8.9807865 -22.338744 20.074573 -24.678188 -485.2266 0 554300 -485.22673 -485.22673 -1.5849257 0.68998023 -2.0600752 -3.3846821 -485.22673 0 554400 -485.22673 -485.22673 -0.39517118 -0.16008234 -0.14375928 -0.88167192 -485.22673 0 554500 -485.22673 -485.22673 -0.013309882 -4.7118564e-05 0.0028737638 -0.042756293 -485.22673 0 554600 -485.22673 -485.22673 -0.01062879 -0.017059807 -0.0071772788 -0.0076492835 -485.22673 0 554700 -485.22673 -485.22673 -5.3840435e-06 1.2872049e-05 -2.223867e-05 -6.7855089e-06 -485.22673 0 554800 -485.22673 -485.22673 -2.8244809e-06 -6.6536562e-06 -1.7668155e-06 -5.2971002e-08 -485.22673 0 554836 -485.22673 -485.22673 -1.2112766e-08 -1.9188537e-08 -8.1245949e-09 -9.0251661e-09 -485.22673 0 Loop time of 13.9363 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.219464961 -485.226729889 -485.226729889 Force two-norm initial, final = 1.746 1.72238e-10 Force max component initial, final = 1.55871 3.35339e-11 Final line search alpha, max atom move = 1 3.35339e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.639 | 11.639 | 11.639 | 0.0 | 83.52 Neigh | 0.63773 | 0.63773 | 0.63773 | 0.0 | 4.58 Comm | 0.56482 | 0.56482 | 0.56482 | 0.0 | 4.05 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 1.092 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 554836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554836 -485.04991 -485.04991 380.52166 -725.41922 3.8903356 1863.0938 -485.04991 0 554900 -485.05616 -485.05616 2.5907933 11.735306 21.758116 -25.721041 -485.05616 0 555000 -485.05635 -485.05635 2.3480771 7.2760004 16.790378 -17.022147 -485.05635 0 555100 -485.05635 -485.05635 -2.3025679 -2.5629942 -3.2767142 -1.0679953 -485.05635 0 555200 -485.05635 -485.05635 -0.73743339 -1.5765509 -0.044614667 -0.59113461 -485.05635 0 555300 -485.05635 -485.05635 -0.044344174 -0.072676369 -0.018801478 -0.041554676 -485.05635 0 555400 -485.05635 -485.05635 0.00026988966 0.00063649818 -0.00016449425 0.00033766504 -485.05635 0 555500 -485.05635 -485.05635 0.00027630261 0.00019261792 0.00023715444 0.00039913547 -485.05635 0 555600 -485.05635 -485.05635 -1.3492062e-07 -4.7563611e-07 2.8588866e-07 -2.150144e-07 -485.05635 0 555700 -485.05635 -485.05635 -3.8321288e-09 -4.9329442e-09 -8.3084983e-09 1.7450561e-09 -485.05635 0 555753 -485.05635 -485.05635 -2.5776225e-10 6.1725054e-09 4.2404882e-09 -1.118628e-08 -485.05635 0 Loop time of 18.0689 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.049905571 -485.056351267 -485.056351267 Force two-norm initial, final = 1.66245 1.39455e-11 Force max component initial, final = 1.48249 8.89975e-12 Final line search alpha, max atom move = 1 8.89975e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16 | 16 | 16 | 0.0 | 88.55 Neigh | 0.57477 | 0.57477 | 0.57477 | 0.0 | 3.18 Comm | 0.31687 | 0.31687 | 0.31687 | 0.0 | 1.75 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.01 Other | | 1.175 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 555753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555753 -484.89901 -484.89901 333.19594 -678.30826 13.253315 1664.6428 -484.89901 0 555800 -484.90397 -484.90397 34.044151 47.749632 -2.0195526 56.402373 -484.90397 0 555900 -484.90413 -484.90413 11.499726 13.276635 18.421126 2.8014166 -484.90413 0 556000 -484.90413 -484.90413 2.5954948 2.1936132 2.9655262 2.6273451 -484.90413 0 556100 -484.90413 -484.90413 0.92036691 1.0276489 1.7502679 -0.016815995 -484.90413 0 556200 -484.90413 -484.90413 -0.0044473649 -0.0067079318 0.0085022954 -0.015136458 -484.90413 0 556248 -484.90413 -484.90413 -0.00031746473 -0.00042032294 0.00040202059 -0.00093409184 -484.90413 0 Loop time of 9.94126 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.899013223 -484.904134206 -484.904134206 Force two-norm initial, final = 1.49421 3.22635e-06 Force max component initial, final = 1.32493 7.43372e-07 Final line search alpha, max atom move = 1 7.43372e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6482 | 8.6482 | 8.6482 | 0.0 | 86.99 Neigh | 0.42939 | 0.42939 | 0.42939 | 0.0 | 4.32 Comm | 0.14414 | 0.14414 | 0.14414 | 0.0 | 1.45 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.01 Other | | 0.7181 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 556248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556248 -484.77154 -484.77154 285.64312 -589.66524 23.06153 1423.5331 -484.77154 0 556300 -484.77509 -484.77509 3.6387042 24.903606 -3.2552873 -10.732206 -484.77509 0 556400 -484.77522 -484.77522 2.0566299 2.2464926 -1.5438842 5.4672814 -484.77522 0 556500 -484.77522 -484.77522 0.29488062 0.60729745 1.4110685 -1.1337241 -484.77522 0 556600 -484.77522 -484.77522 0.014313744 -0.025955695 0.069856041 -0.0009591137 -484.77522 0 556700 -484.77522 -484.77522 -0.0012642594 -0.0012485385 -0.0012773825 -0.0012668573 -484.77522 0 556800 -484.77522 -484.77522 -4.4457137e-07 -1.4654944e-05 7.5194339e-06 5.8017956e-06 -484.77522 0 556900 -484.77522 -484.77522 -3.2108929e-09 -4.66226e-08 -1.1014822e-07 1.4713814e-07 -484.77522 0 557000 -484.77522 -484.77522 1.542048e-07 1.7597594e-07 8.637595e-08 2.0026251e-07 -484.77522 0 557077 -484.77522 -484.77522 -9.1628851e-09 2.5765751e-08 1.1469984e-08 -6.4724389e-08 -484.77522 0 Loop time of 16.3864 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.771543236 -484.775219372 -484.775219372 Force two-norm initial, final = 1.2801 5.77386e-11 Force max component initial, final = 1.13329 5.15227e-11 Final line search alpha, max atom move = 1 5.15227e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.959 | 13.959 | 13.959 | 0.0 | 85.19 Neigh | 0.62023 | 0.62023 | 0.62023 | 0.0 | 3.79 Comm | 0.50189 | 0.50189 | 0.50189 | 0.0 | 3.06 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.14 Other | | 1.283 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 557077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557077 -484.67075 -484.67075 242.19579 -455.93332 23.275412 1159.2453 -484.67075 0 557100 -484.67287 -484.67287 -48.614036 -19.790627 -75.359442 -50.69204 -484.67287 0 557200 -484.67309 -484.67309 2.7950073 -1.1536358 1.9726915 7.5659662 -484.67309 0 557300 -484.67309 -484.67309 0.86793174 0.87643205 0.92988841 0.79747476 -484.67309 0 557400 -484.67309 -484.67309 0.48980858 0.26998354 0.63211679 0.56732541 -484.67309 0 557500 -484.67309 -484.67309 0.18306216 0.40511312 0.18140517 -0.037331812 -484.67309 0 557600 -484.67309 -484.67309 0.00480063 -0.0050208885 0.01644759 0.0029751888 -484.67309 0 557700 -484.67309 -484.67309 0.00025171366 0.00012636426 -4.9504331e-05 0.00067828104 -484.67309 0 557744 -484.67309 -484.67309 4.6298175e-05 5.3491357e-05 6.4988455e-05 2.0414715e-05 -484.67309 0 Loop time of 13.2246 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.670745496 -484.673091942 -484.673091942 Force two-norm initial, final = 1.0335 7.07937e-08 Force max component initial, final = 0.923074 5.17545e-08 Final line search alpha, max atom move = 1 5.17545e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.485 | 11.485 | 11.485 | 0.0 | 86.84 Neigh | 0.595 | 0.595 | 0.595 | 0.0 | 4.50 Comm | 0.35655 | 0.35655 | 0.35655 | 0.0 | 2.70 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.7865 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 557744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557744 -484.59909 -484.59909 147.58892 -352.83591 8.1835095 787.41916 -484.59909 0 557800 -484.60022 -484.60022 -37.523264 -81.635328 -10.0772 -20.857266 -484.60022 0 557900 -484.60025 -484.60025 -1.6839193 -3.977149 -0.68419143 -0.39041749 -484.60025 0 558000 -484.60025 -484.60025 -0.5005177 -0.79200123 -0.74026403 0.030712172 -484.60025 0 558100 -484.60025 -484.60025 0.2376817 0.88912482 -1.2359669 1.0598872 -484.60025 0 558200 -484.60025 -484.60025 -0.042247967 -0.05905011 -0.05671874 -0.010975053 -484.60025 0 558300 -484.60025 -484.60025 -0.00099467505 -0.0016845478 0.00063079541 -0.0019302728 -484.60025 0 558400 -484.60025 -484.60025 -6.9020745e-06 2.4000905e-07 3.9228004e-05 -6.0174236e-05 -484.60025 0 558500 -484.60025 -484.60025 5.7211164e-08 -3.0568658e-08 1.0140838e-07 1.0079377e-07 -484.60025 0 558600 -484.60025 -484.60025 2.0733289e-09 -9.6227934e-10 1.2548579e-08 -5.3663132e-09 -484.60025 0 558700 -484.60025 -484.60025 5.4435429e-09 1.0259023e-08 7.0602572e-09 -9.8865172e-10 -484.60025 0 558715 -484.60025 -484.60025 6.9095395e-09 6.1719948e-09 3.886608e-09 1.0670016e-08 -484.60025 0 Loop time of 18.8914 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.59909245 -484.600248908 -484.600248908 Force two-norm initial, final = 0.717163 1.15015e-11 Force max component initial, final = 0.627107 8.49724e-12 Final line search alpha, max atom move = 1 8.49724e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 88.34 Neigh | 0.31486 | 0.31486 | 0.31486 | 0.0 | 1.67 Comm | 0.50956 | 0.50956 | 0.50956 | 0.0 | 2.70 Output | 0.020884 | 0.020884 | 0.020884 | 0.0 | 0.11 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.12 Other | | 1.335 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 558715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558715 -484.55803 -484.55803 109.83466 -179.73688 8.1150255 501.12584 -484.55803 0 558800 -484.55845 -484.55845 9.1524867 -4.8822319 -1.1410811 33.480773 -484.55845 0 558900 -484.55845 -484.55845 -0.33662587 0.4171583 -0.73315129 -0.69388461 -484.55845 0 559000 -484.55845 -484.55845 -0.046879228 -0.10574775 -0.064964956 0.030075023 -484.55845 0 559100 -484.55845 -484.55845 0.0013148847 0.001571058 0.0015768645 0.00079673137 -484.55845 0 559172 -484.55845 -484.55845 4.3068714e-05 4.7683132e-05 4.5559046e-05 3.5963964e-05 -484.55845 0 Loop time of 8.99599 on 1 procs for 457 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 = -484.558027477 -484.558450768 -484.558450768 Force two-norm initial, final = 0.440998 6.00155e-08 Force max component initial, final = 0.399146 3.79843e-08 Final line search alpha, max atom move = 1 3.79843e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1022 | 8.1022 | 8.1022 | 0.0 | 90.06 Neigh | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.95 Comm | 0.19854 | 0.19854 | 0.19854 | 0.0 | 2.21 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.01 Other | | 0.5184 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 559172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559172 -484.54828 -484.54828 22.449257 -46.064603 1.4320728 111.9803 -484.54828 0 559200 -484.54832 -484.54832 -1.1313633 -2.0286803 -2.7064489 1.3410391 -484.54832 0 559300 -484.54832 -484.54832 -1.5992855 -1.7607468 -2.8919648 -0.14514479 -484.54832 0 559400 -484.54832 -484.54832 -0.73693715 -0.882435 -1.3949111 0.066534596 -484.54832 0 559500 -484.54832 -484.54832 -1.6103731 -0.94007806 -1.8424531 -2.048588 -484.54832 0 559600 -484.54832 -484.54832 0.018394953 -0.0089456223 0.04054812 0.02358236 -484.54832 0 559700 -484.54832 -484.54832 0.0023762304 0.0012485711 0.0015403054 0.0043398148 -484.54832 0 559800 -484.54832 -484.54832 6.09505e-06 -9.4557323e-06 -8.3235054e-05 0.00011097594 -484.54832 0 559900 -484.54832 -484.54832 -5.3995763e-06 -6.0958427e-06 -7.1839464e-06 -2.9189398e-06 -484.54832 0 560000 -484.54832 -484.54832 -1.1926559e-08 1.8818194e-08 1.6559937e-08 -7.1157806e-08 -484.54832 0 560081 -484.54832 -484.54832 -7.4246434e-09 1.1849183e-08 1.1857734e-08 -4.5980847e-08 -484.54832 0 Loop time of 17.4356 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.548281206 -484.548321624 -484.548321624 Force two-norm initial, final = 0.103666 3.95537e-11 Force max component initial, final = 0.0891991 3.66263e-11 Final line search alpha, max atom move = 1 3.66263e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.846 | 15.846 | 15.846 | 0.0 | 90.89 Neigh | 0.13757 | 0.13757 | 0.13757 | 0.0 | 0.79 Comm | 0.42411 | 0.42411 | 0.42411 | 0.0 | 2.43 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.01 Other | | 1.025 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 560081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560081 -484.56982 -484.56982 -27.540039 121.38543 5.6162399 -209.62179 -484.56982 0 560100 -484.56992 -484.56992 -6.6742842 -15.553347 -3.4496762 -1.0198295 -484.56992 0 560200 -484.56993 -484.56993 2.0637835 2.7231889 2.2877417 1.1804198 -484.56993 0 560300 -484.56993 -484.56993 0.17905895 0.48947333 1.0429393 -0.99523577 -484.56993 0 560400 -484.56993 -484.56993 0.0079309152 0.04918745 0.13380233 -0.15919703 -484.56993 0 560500 -484.56993 -484.56993 0.014545281 0.016157405 0.010078138 0.017400299 -484.56993 0 560600 -484.56993 -484.56993 -0.00013393901 -0.00014636559 -0.00014824921 -0.00010720224 -484.56993 0 560700 -484.56993 -484.56993 -4.271483e-08 -4.3059101e-08 -1.7321938e-07 8.8133992e-08 -484.56993 0 560761 -484.56993 -484.56993 -7.2835024e-09 5.3577484e-08 -1.3229446e-07 5.6866474e-08 -484.56993 0 Loop time of 13.1133 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.569821404 -484.569931994 -484.569931994 Force two-norm initial, final = 0.203138 1.29015e-10 Force max component initial, final = 0.166979 1.05381e-10 Final line search alpha, max atom move = 1 1.05381e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.808 | 11.808 | 11.808 | 0.0 | 90.05 Neigh | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.79 Comm | 0.41458 | 0.41458 | 0.41458 | 0.0 | 3.16 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.01 Other | | 0.7854 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 560761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560761 -484.62239 -484.62239 -108.72363 260.64466 -9.379203 -577.43633 -484.62239 0 560800 -484.62297 -484.62297 -2.1567381 -21.555237 20.985472 -5.9004493 -484.62297 0 560900 -484.62301 -484.62301 2.3034284 3.0669239 1.330229 2.5131323 -484.62301 0 561000 -484.62301 -484.62301 0.59586266 1.8723887 0.8770331 -0.96183383 -484.62301 0 561100 -484.62301 -484.62301 0.74323586 -0.20478318 -0.024016375 2.4585071 -484.62301 0 561200 -484.62301 -484.62301 -0.018423125 -0.17954766 0.11057079 0.0137075 -484.62301 0 561300 -484.62301 -484.62301 -0.011065582 0.03461637 -0.027249348 -0.040563767 -484.62301 0 561400 -484.62301 -484.62301 -0.00055122158 -0.00063587929 -0.0009151283 -0.00010265714 -484.62301 0 561465 -484.62301 -484.62301 4.3878778e-06 -0.00051372335 0.00081125845 -0.00028437146 -484.62301 0 Loop time of 13.7349 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.622393255 -484.623014662 -484.623014662 Force two-norm initial, final = 0.525523 9.43783e-07 Force max component initial, final = 0.45996 6.46178e-07 Final line search alpha, max atom move = 1 6.46178e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 89.86 Neigh | 0.34565 | 0.34565 | 0.34565 | 0.0 | 2.52 Comm | 0.2174 | 0.2174 | 0.2174 | 0.0 | 1.58 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.01 Other | | 0.8277 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 561465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561465 -484.70492 -484.70492 -181.91456 364.20586 -9.7361343 -900.21342 -484.70492 0 561500 -484.70631 -484.70631 -14.701126 -45.203317 -103.93787 105.03781 -484.70631 0 561600 -484.70643 -484.70643 15.893687 6.1762787 29.18149 12.323292 -484.70643 0 561700 -484.70643 -484.70643 -0.057072368 1.902883 -1.8534511 -0.22064903 -484.70643 0 561800 -484.70643 -484.70643 -0.47723331 -0.75728336 -0.38783178 -0.28658478 -484.70643 0 561900 -484.70643 -484.70643 0.001693782 -0.0047221394 0.0024387134 0.0073647719 -484.70643 0 561930 -484.70643 -484.70643 0.0038764293 0.027164085 0.006517409 -0.022052206 -484.70643 0 Loop time of 9.60793 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 = -484.704923832 -484.706434581 -484.706434581 Force two-norm initial, final = 0.80627 2.89271e-05 Force max component initial, final = 0.71701 2.16308e-05 Final line search alpha, max atom move = 1 2.16308e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9802 | 7.9802 | 7.9802 | 0.0 | 83.06 Neigh | 0.7506 | 0.7506 | 0.7506 | 0.0 | 7.81 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 1.32 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.01 Other | | 0.7495 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561930 -484.81561 -484.81561 -249.49559 475.09294 -24.093866 -1199.4858 -484.81561 0 562000 -484.81822 -484.81822 -38.787975 18.156377 -103.52562 -30.994685 -484.81822 0 562100 -484.81831 -484.81831 2.2379869 8.5156836 1.6039094 -3.4056325 -484.81831 0 562200 -484.81831 -484.81831 0.32696064 1.7235742 -0.81945181 0.076759539 -484.81831 0 562300 -484.81831 -484.81831 0.0096397014 0.0037320525 0.0038014336 0.021385618 -484.81831 0 562400 -484.81831 -484.81831 8.8131587e-06 7.6996322e-05 -8.2666547e-06 -4.2290191e-05 -484.81831 0 562500 -484.81831 -484.81831 4.096211e-07 4.0249831e-07 4.7549658e-07 3.5086841e-07 -484.81831 0 562600 -484.81831 -484.81831 -6.0659344e-08 1.2435527e-08 -1.0327958e-07 -9.1133984e-08 -484.81831 0 562700 -484.81831 -484.81831 -7.7359654e-09 -3.8115195e-09 -1.0652622e-08 -8.7437549e-09 -484.81831 0 562707 -484.81831 -484.81831 3.3225004e-09 4.9598108e-09 -7.36931e-10 5.7446214e-09 -484.81831 0 Loop time of 15.6964 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.815611124 -484.818312386 -484.818312386 Force two-norm initial, final = 1.0712 6.71933e-12 Force max component initial, final = 0.955247 4.57526e-12 Final line search alpha, max atom move = 1 4.57526e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.761 | 13.761 | 13.761 | 0.0 | 87.67 Neigh | 0.76554 | 0.76554 | 0.76554 | 0.0 | 4.88 Comm | 0.24245 | 0.24245 | 0.24245 | 0.0 | 1.54 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 0.9254 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 562707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562707 -484.95172 -484.95172 -293.17332 587.34408 -21.067416 -1445.7966 -484.95172 0 562800 -484.95566 -484.95566 1.0923486 -15.982948 14.568862 4.6911322 -484.95566 0 562900 -484.95575 -484.95575 5.0442256 3.5566092 3.3503156 8.225752 -484.95575 0 563000 -484.95575 -484.95575 3.4607234 4.815049 3.9257944 1.6413268 -484.95575 0 563100 -484.95575 -484.95575 0.16139262 -1.5402714 -0.44807284 2.4725221 -484.95575 0 563200 -484.95575 -484.95575 0.13296164 0.17879493 0.32498399 -0.104894 -484.95575 0 563300 -484.95575 -484.95575 -0.00021729814 0.0004021152 -0.0015664688 0.00051245923 -484.95575 0 563400 -484.95575 -484.95575 -9.6850611e-05 -0.00014825472 4.6741924e-05 -0.00018903904 -484.95575 0 563500 -484.95575 -484.95575 3.9140671e-08 3.0857892e-08 1.2014226e-07 -3.3578139e-08 -484.95575 0 563581 -484.95575 -484.95575 3.8483727e-09 5.7604752e-09 4.2827893e-09 1.5018535e-09 -484.95575 0 Loop time of 17.8542 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.951720513 -484.955747413 -484.955747413 Force two-norm initial, final = 1.29597 1.13309e-11 Force max component initial, final = 1.15119 4.58486e-12 Final line search alpha, max atom move = 1 4.58486e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 85.96 Neigh | 0.9285 | 0.9285 | 0.9285 | 0.0 | 5.20 Comm | 0.6001 | 0.6001 | 0.6001 | 0.0 | 3.36 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.10 Other | | 0.9592 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 126 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 : 563581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563581 -485.10931 -485.10931 -355.5624 637.65776 -20.234541 -1684.1104 -485.10931 0 563600 -485.11379 -485.11379 -215.41345 -337.31103 -228.34657 -80.58275 -485.11379 0 563700 -485.11475 -485.11475 60.978913 64.939661 36.211652 81.785425 -485.11475 0 563800 -485.11476 -485.11476 -0.54999462 2.4407456 0.271275 -4.3620044 -485.11476 0 563900 -485.11476 -485.11476 6.3429062 3.6541043 5.0716573 10.302957 -485.11476 0 564000 -485.11476 -485.11476 0.068011251 0.028502017 0.37709833 -0.20156659 -485.11476 0 564100 -485.11476 -485.11476 -0.19170747 -0.11655338 -0.29563023 -0.16293879 -485.11476 0 564200 -485.11476 -485.11476 0.013219967 -0.087193128 -0.0047879183 0.13164095 -485.11476 0 564300 -485.11476 -485.11476 -0.004242392 0.03420225 -0.016211356 -0.03071807 -485.11476 0 564400 -485.11476 -485.11476 -4.4916618e-08 -5.5076917e-07 -3.0011498e-06 3.4171691e-06 -485.11476 0 564500 -485.11476 -485.11476 -1.0898077e-09 3.3136997e-08 1.5736231e-08 -5.2142651e-08 -485.11476 0 564600 -485.11476 -485.11476 -7.2430222e-09 4.5902396e-09 -9.1102075e-09 -1.7209099e-08 -485.11476 0 564659 -485.11476 -485.11476 -1.209722e-09 -3.6227049e-09 -9.6981549e-09 9.691694e-09 -485.11476 0 Loop time of 21.3946 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.109309401 -485.114760705 -485.114760705 Force two-norm initial, final = 1.49477 1.16247e-11 Force max component initial, final = 1.34066 7.719e-12 Final line search alpha, max atom move = 1 7.719e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 88.99 Neigh | 0.69457 | 0.69457 | 0.69457 | 0.0 | 3.25 Comm | 0.32111 | 0.32111 | 0.32111 | 0.0 | 1.50 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.01 Other | | 1.336 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 564659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564659 -485.28344 -485.28344 -370.26037 688.15151 1.9791076 -1800.9117 -485.28344 0 564700 -485.28935 -485.28935 -47.337994 -105.51108 166.27019 -202.77309 -485.28935 0 564800 -485.28992 -485.28992 -3.0577166 -0.49670393 -6.3008036 -2.3756422 -485.28992 0 564900 -485.28993 -485.28993 -3.3037743 -3.7535597 -0.99702743 -5.1607359 -485.28993 0 565000 -485.28993 -485.28993 0.45442183 1.7186294 -0.63853907 0.28317515 -485.28993 0 565100 -485.28993 -485.28993 0.029309024 0.061602232 0.11108725 -0.084762405 -485.28993 0 565200 -485.28993 -485.28993 0.00063714592 0.00057850809 0.00074914989 0.00058377978 -485.28993 0 565300 -485.28993 -485.28993 2.3916073e-05 8.1130223e-05 -3.0268111e-05 2.0886108e-05 -485.28993 0 565400 -485.28993 -485.28993 2.2349274e-06 2.6390225e-06 3.4977642e-06 5.6799549e-07 -485.28993 0 565500 -485.28993 -485.28993 1.2518747e-08 4.2107144e-09 2.597239e-08 7.3731351e-09 -485.28993 0 565513 -485.28993 -485.28993 1.7425579e-08 2.0260014e-08 -1.9012342e-09 3.3917956e-08 -485.28993 0 Loop time of 17.0265 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.283437766 -485.289928013 -485.289928013 Force two-norm initial, final = 1.60207 3.2528e-11 Force max component initial, final = 1.43327 2.69982e-11 Final line search alpha, max atom move = 1 2.69982e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.777 | 14.777 | 14.777 | 0.0 | 86.79 Neigh | 0.72049 | 0.72049 | 0.72049 | 0.0 | 4.23 Comm | 0.55628 | 0.55628 | 0.55628 | 0.0 | 3.27 Output | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.12 Modify | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.25 Other | | 0.9087 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 565513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565513 -485.4665 -485.4665 -388.99564 665.47297 33.453553 -1865.9134 -485.4665 0 565600 -485.47337 -485.47337 52.641044 160.00581 29.605561 -31.688236 -485.47337 0 565700 -485.47359 -485.47359 3.0338874 2.8948527 -0.41320075 6.6200103 -485.47359 0 565800 -485.47359 -485.47359 0.2564691 3.8081858 0.15885454 -3.197633 -485.47359 0 565900 -485.47359 -485.47359 0.86608468 1.1899501 0.22413577 1.1841682 -485.47359 0 566000 -485.47359 -485.47359 0.0010915003 0.0066955198 0.0013296291 -0.0047506479 -485.47359 0 566100 -485.47359 -485.47359 0.00081070899 0.00063368275 0.0016883063 0.00011013798 -485.47359 0 566200 -485.47359 -485.47359 0.0002237987 -6.5158248e-05 0.00030765689 0.00042889747 -485.47359 0 566300 -485.47359 -485.47359 5.0697281e-08 -3.2044459e-08 1.3305585e-07 5.1080457e-08 -485.47359 0 566320 -485.47359 -485.47359 -8.0602626e-09 -1.407919e-08 8.8989179e-09 -1.9000516e-08 -485.47359 0 Loop time of 16.2458 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.466497375 -485.473590938 -485.473590938 Force two-norm initial, final = 1.64774 2.22804e-11 Force max component initial, final = 1.48461 1.51205e-11 Final line search alpha, max atom move = 1 1.51205e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 86.07 Neigh | 0.78892 | 0.78892 | 0.78892 | 0.0 | 4.86 Comm | 0.46044 | 0.46044 | 0.46044 | 0.0 | 2.83 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 1.012 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 94 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 : 566320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566320 -485.64864 -485.64864 -378.03903 600.50977 70.987191 -1805.6141 -485.64864 0 566400 -485.65535 -485.65535 -6.2975206 76.784882 -118.47874 22.801295 -485.65535 0 566500 -485.65555 -485.65555 1.9072907 4.3163923 -1.4474558 2.8529356 -485.65555 0 566600 -485.65556 -485.65556 -0.29392258 -0.79688316 0.049381668 -0.13426625 -485.65556 0 566700 -485.65556 -485.65556 -0.59002106 -0.87293123 -0.54410141 -0.35303054 -485.65556 0 566800 -485.65556 -485.65556 -0.0073660976 0.0047255772 0.014615789 -0.041439659 -485.65556 0 566896 -485.65556 -485.65556 -0.00034746369 -0.00084908291 0.00028894056 -0.00048224872 -485.65556 0 Loop time of 11.9166 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.648635658 -485.655555979 -485.655555979 Force two-norm initial, final = 1.58689 3.71732e-06 Force max component initial, final = 1.43625 1.0056e-06 Final line search alpha, max atom move = 1 1.0056e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.08 | 10.08 | 10.08 | 0.0 | 84.59 Neigh | 0.79536 | 0.79536 | 0.79536 | 0.0 | 6.67 Comm | 0.24292 | 0.24292 | 0.24292 | 0.0 | 2.04 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.01 Other | | 0.797 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 98 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 : 566896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566896 -485.8189 -485.8189 -362.93367 484.63585 102.71609 -1676.1529 -485.8189 0 566900 -485.82258 -485.82258 720.76073 600.14298 1130.9503 431.18894 -485.82258 0 567000 -485.82483 -485.82483 -6.7502155 41.937052 -81.014245 18.826546 -485.82483 0 567100 -485.82493 -485.82493 -2.7519224 -0.33637017 -1.620759 -6.2986381 -485.82493 0 567200 -485.82493 -485.82493 -2.115099 -3.5888351 -0.33879663 -2.4176653 -485.82493 0 567300 -485.82493 -485.82493 -0.28957954 -2.8283611 -0.37833781 2.3379603 -485.82493 0 567400 -485.82493 -485.82493 -0.057834263 -0.014377342 -0.091860053 -0.067265393 -485.82493 0 567500 -485.82493 -485.82493 -2.3059086e-05 -0.00011838538 0.00019462417 -0.00014541604 -485.82493 0 567511 -485.82493 -485.82493 1.2878173e-05 4.3746586e-05 -2.1401319e-07 -4.898053e-06 -485.82493 0 Loop time of 12.5741 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.818904378 -485.824929573 -485.824929573 Force two-norm initial, final = 1.45785 5.77767e-08 Force max component initial, final = 1.33293 3.47725e-08 Final line search alpha, max atom move = 1 3.47725e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.627 | 10.627 | 10.627 | 0.0 | 84.51 Neigh | 0.7817 | 0.7817 | 0.7817 | 0.0 | 6.22 Comm | 0.24537 | 0.24537 | 0.24537 | 0.0 | 1.95 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.9186 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 94 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 : 567511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567511 -485.96508 -485.96508 -303.86573 324.23498 181.02866 -1416.8608 -485.96508 0 567600 -485.96943 -485.96943 27.585342 93.855641 6.6291762 -17.728792 -485.96943 0 567700 -485.96948 -485.96948 0.25358464 1.5928593 -2.2443848 1.4122794 -485.96948 0 567800 -485.96949 -485.96949 0.73949831 -1.5039116 2.5703692 1.1520373 -485.96949 0 567900 -485.96949 -485.96949 0.00048077835 0.077671676 -0.0364146 -0.039814741 -485.96949 0 568000 -485.96949 -485.96949 -0.00031814423 -0.0029601738 -0.00052734944 0.0025330905 -485.96949 0 568100 -485.96949 -485.96949 0.00012264964 0.0001722697 9.0449737e-05 0.00010522948 -485.96949 0 568167 -485.96949 -485.96949 -9.8987157e-07 1.5801869e-05 -1.0529115e-05 -8.2423688e-06 -485.96949 0 Loop time of 13.2429 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.965079252 -485.96948575 -485.96948575 Force two-norm initial, final = 1.22354 1.6641e-08 Force max component initial, final = 1.12647 1.25587e-08 Final line search alpha, max atom move = 1 1.25587e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.541 | 11.541 | 11.541 | 0.0 | 87.15 Neigh | 0.64073 | 0.64073 | 0.64073 | 0.0 | 4.84 Comm | 0.31619 | 0.31619 | 0.31619 | 0.0 | 2.39 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.17 Other | | 0.7229 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 568167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568167 -486.07542 -486.07542 -235.01569 106.72237 241.97836 -1053.7478 -486.07542 0 568200 -486.0777 -486.0777 33.066729 -1.1904775 -25.650109 126.04077 -486.0777 0 568300 -486.0779 -486.0779 3.6531113 6.5351342 11.890552 -7.4663523 -486.0779 0 568400 -486.0779 -486.0779 1.0034105 -2.6282497 -6.0198423 11.658323 -486.0779 0 568500 -486.0779 -486.0779 0.22187488 -0.434152 0.29608682 0.80368983 -486.0779 0 568600 -486.0779 -486.0779 0.052346927 -0.14452111 0.2066372 0.094924686 -486.0779 0 568643 -486.0779 -486.0779 0.0032154509 0.0018170636 0.00034525761 0.0074840314 -486.0779 0 Loop time of 9.80279 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.075415419 -486.077900978 -486.077900978 Force two-norm initial, final = 0.908806 9.18111e-06 Force max component initial, final = 0.837617 5.9498e-06 Final line search alpha, max atom move = 1 5.9498e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2658 | 8.2658 | 8.2658 | 0.0 | 84.32 Neigh | 0.7648 | 0.7648 | 0.7648 | 0.0 | 7.80 Comm | 0.21641 | 0.21641 | 0.21641 | 0.0 | 2.21 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.5545 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 568643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568643 -486.14093 -486.14093 -149.02606 -132.80466 308.31089 -622.58441 -486.14093 0 568700 -486.14179 -486.14179 -41.344805 -26.638861 -71.008423 -26.38713 -486.14179 0 568800 -486.14183 -486.14183 0.29417733 1.7793418 -1.1356328 0.23882295 -486.14183 0 568900 -486.14183 -486.14183 1.2193314 -1.0552241 3.0811889 1.6320294 -486.14183 0 569000 -486.14183 -486.14183 -2.6303757 -3.4302861 -1.1068553 -3.3539857 -486.14183 0 569100 -486.14183 -486.14183 -0.02981587 -0.066585229 -0.03983704 0.01697466 -486.14183 0 569200 -486.14183 -486.14183 -5.775075e-06 -1.542763e-05 1.6167852e-05 -1.8065448e-05 -486.14183 0 569300 -486.14183 -486.14183 -5.9999081e-07 -1.7088281e-07 -1.0269963e-06 -6.0209335e-07 -486.14183 0 569400 -486.14183 -486.14183 2.3767045e-08 4.8365286e-08 2.6664746e-08 -3.7288968e-09 -486.14183 0 569446 -486.14183 -486.14183 -1.3977571e-09 -5.2930552e-10 -8.6257292e-10 -2.8013927e-09 -486.14183 0 Loop time of 15.926 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.140925831 -486.141833733 -486.141833733 Force two-norm initial, final = 0.587429 3.33367e-12 Force max component initial, final = 0.494818 2.22666e-12 Final line search alpha, max atom move = 1 2.22666e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.164 | 14.164 | 14.164 | 0.0 | 88.94 Neigh | 0.39345 | 0.39345 | 0.39345 | 0.0 | 2.47 Comm | 0.32572 | 0.32572 | 0.32572 | 0.0 | 2.05 Output | 0.020844 | 0.020844 | 0.020844 | 0.0 | 0.13 Modify | 0.022272 | 0.022272 | 0.022272 | 0.0 | 0.14 Other | | 0.9995 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 569446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569446 -486.15812 -486.15812 -36.104625 -325.50166 383.43966 -166.25187 -486.15812 0 569500 -486.15824 -486.15824 15.617609 14.447926 21.017779 11.387122 -486.15824 0 569600 -486.15824 -486.15824 0.54378276 -0.82403851 0.35847419 2.0969126 -486.15824 0 569700 -486.15824 -486.15824 -0.21196913 0.25119666 -0.016250407 -0.87085364 -486.15824 0 569800 -486.15824 -486.15824 -0.19697121 -0.19606151 -0.20198494 -0.19286719 -486.15824 0 569900 -486.15824 -486.15824 0.26440941 0.26085305 0.0023087224 0.53006646 -486.15824 0 570000 -486.15824 -486.15824 -0.0017393574 -0.0011215507 -0.001758611 -0.0023379105 -486.15824 0 570100 -486.15824 -486.15824 7.4738001e-06 -2.3348117e-05 2.9207994e-05 1.6561524e-05 -486.15824 0 570200 -486.15824 -486.15824 -1.2335597e-06 5.1232652e-06 3.9301581e-06 -1.2754102e-05 -486.15824 0 570300 -486.15824 -486.15824 2.7454241e-08 1.6751164e-08 1.7448792e-08 4.8162767e-08 -486.15824 0 570333 -486.15824 -486.15824 2.1805997e-09 7.2504419e-10 2.4370457e-09 3.3797093e-09 -486.15824 0 Loop time of 17.1758 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.158115503 -486.158244406 -486.158244406 Force two-norm initial, final = 0.424467 7.87696e-12 Force max component initial, final = 0.304724 2.68595e-12 Final line search alpha, max atom move = 1 2.68595e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.563 | 15.563 | 15.563 | 0.0 | 90.61 Neigh | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.75 Comm | 0.50852 | 0.50852 | 0.50852 | 0.0 | 2.96 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 0.972 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 570333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570333 -486.12935 -486.12935 65.260598 -543.33911 443.41059 295.71032 -486.12935 0 570400 -486.12965 -486.12965 -5.8568338 2.8643265 -10.018359 -10.416468 -486.12965 0 570500 -486.12965 -486.12965 0.27465872 -1.0508329 -0.23867021 2.1134792 -486.12965 0 570600 -486.12965 -486.12965 -0.72054231 -0.055984616 -1.7535116 -0.35213072 -486.12965 0 570700 -486.12965 -486.12965 -0.006546984 0.0047753443 0.013470996 -0.037887293 -486.12965 0 570800 -486.12965 -486.12965 -0.0067080063 -0.011155889 -0.0035617429 -0.0054063873 -486.12965 0 570900 -486.12965 -486.12965 -3.6056255e-06 -1.2750114e-05 1.0893737e-06 8.4386425e-07 -486.12965 0 571000 -486.12965 -486.12965 -7.8934804e-09 -1.7742377e-08 -4.8571746e-08 4.2633682e-08 -486.12965 0 571100 -486.12965 -486.12965 -2.0587397e-08 -3.0269115e-08 -2.8152411e-08 -3.3406644e-09 -486.12965 0 571200 -486.12965 -486.12965 -2.8838773e-09 -9.2779593e-09 -2.4039846e-09 3.0303119e-09 -486.12965 0 571267 -486.12965 -486.12965 -4.7203184e-09 -6.4991692e-09 -4.1217545e-10 -7.2496107e-09 -486.12965 0 Loop time of 18.1767 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.129349861 -486.129653328 -486.129653328 Force two-norm initial, final = 0.610849 8.44363e-12 Force max component initial, final = 0.431789 5.76099e-12 Final line search alpha, max atom move = 1 5.76099e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.362 | 16.362 | 16.362 | 0.0 | 90.02 Neigh | 0.26825 | 0.26825 | 0.26825 | 0.0 | 1.48 Comm | 0.48796 | 0.48796 | 0.48796 | 0.0 | 2.68 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 1.056 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 571267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571267 -486.06261 -486.06261 132.05684 -727.60803 478.786 644.99256 -486.06261 0 571300 -486.06364 -486.06364 9.7104854 -77.125223 -16.044759 122.30144 -486.06364 0 571400 -486.06371 -486.06371 -0.23988897 0.86453818 -1.0308646 -0.55334052 -486.06371 0 571500 -486.06371 -486.06371 -0.34446826 -0.31468944 -0.21760284 -0.5011125 -486.06371 0 571600 -486.06371 -486.06371 -0.010021668 -0.0027353989 -0.013302755 -0.01402685 -486.06371 0 571615 -486.06371 -486.06371 -0.00042022969 0.018658343 -0.027255147 0.0073361152 -486.06371 0 Loop time of 7.72941 on 1 procs for 348 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 = -486.062614865 -486.063706402 -486.063706402 Force two-norm initial, final = 0.880361 3.02992e-05 Force max component initial, final = 0.578248 2.16574e-05 Final line search alpha, max atom move = 1 2.16574e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5084 | 6.5084 | 6.5084 | 0.0 | 84.20 Neigh | 0.57481 | 0.57481 | 0.57481 | 0.0 | 7.44 Comm | 0.12528 | 0.12528 | 0.12528 | 0.0 | 1.62 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.28 Other | | 0.4994 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 571615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571615 -485.96901 -485.96901 206.86427 -822.14076 483.84179 958.89178 -485.96901 0 571700 -485.97105 -485.97105 6.5071104 3.1912549 7.7861339 8.5439422 -485.97105 0 571800 -485.97107 -485.97107 -0.47202175 0.38493425 -1.2369995 -0.564 -485.97107 0 571900 -485.97107 -485.97107 -0.21564211 -0.34038747 -0.17991719 -0.12662168 -485.97107 0 572000 -485.97107 -485.97107 0.0037990352 0.0037546144 0.0038570371 0.003785454 -485.97107 0 572100 -485.97107 -485.97107 1.3214093e-07 1.2025716e-07 1.1872562e-07 1.5744001e-07 -485.97107 0 572200 -485.97107 -485.97107 -1.837215e-09 4.584641e-10 -6.0558154e-09 8.5706459e-11 -485.97107 0 572247 -485.97107 -485.97107 -6.7727538e-10 -5.0321941e-10 -2.6564458e-09 1.1278391e-09 -485.97107 0 Loop time of 13.5205 on 1 procs for 632 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 = -485.969009828 -485.971070863 -485.971070863 Force two-norm initial, final = 1.10483 3.13438e-12 Force max component initial, final = 0.762113 2.11112e-12 Final line search alpha, max atom move = 1 2.11112e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.761 | 11.761 | 11.761 | 0.0 | 86.99 Neigh | 0.49691 | 0.49691 | 0.49691 | 0.0 | 3.68 Comm | 0.50522 | 0.50522 | 0.50522 | 0.0 | 3.74 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 0.7552 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 572247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572247 -485.86077 -485.86077 229.32019 -868.62042 460.73182 1095.8492 -485.86077 0 572300 -485.86338 -485.86338 2.0279651 -2.8017619 -2.787157 11.672814 -485.86338 0 572400 -485.86343 -485.86343 1.5926294 8.079527 1.5282141 -4.829853 -485.86343 0 572500 -485.86343 -485.86343 -0.48081943 -0.73710978 -0.46547305 -0.23987544 -485.86343 0 572600 -485.86343 -485.86343 0.026942327 -0.018907965 -0.11597953 0.21571448 -485.86343 0 572700 -485.86343 -485.86343 -0.0021158707 -0.0087197799 0.0036392939 -0.001267126 -485.86343 0 572800 -485.86343 -485.86343 6.7780013e-05 8.0904464e-05 6.4760153e-05 5.7675421e-05 -485.86343 0 572816 -485.86343 -485.86343 -3.7434131e-08 1.6637755e-08 -1.7700295e-07 4.8062797e-08 -485.86343 0 Loop time of 12.0574 on 1 procs for 569 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 = -485.860772972 -485.863430362 -485.863430362 Force two-norm initial, final = 1.20688 1.78733e-09 Force max component initial, final = 0.87107 3.9019e-10 Final line search alpha, max atom move = 1 3.9019e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 88.40 Neigh | 0.3059 | 0.3059 | 0.3059 | 0.0 | 2.54 Comm | 0.31111 | 0.31111 | 0.31111 | 0.0 | 2.58 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.01 Other | | 0.7803 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 572816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572816 -485.74942 -485.74942 239.29821 -842.83284 421.71579 1139.0117 -485.74942 0 572900 -485.75216 -485.75216 -15.99704 19.042699 -64.614077 -2.4197426 -485.75216 0 573000 -485.75219 -485.75219 0.13228056 0.35811335 0.34885287 -0.31012454 -485.75219 0 573100 -485.75219 -485.75219 -0.62634145 -0.58054011 -0.57002553 -0.7284587 -485.75219 0 573200 -485.75219 -485.75219 0.038946256 0.53401607 -0.22621795 -0.19095936 -485.75219 0 573300 -485.75219 -485.75219 -0.0033748743 -0.010339292 -0.004004963 0.0042196318 -485.75219 0 573340 -485.75219 -485.75219 0.0052901673 0.0030309553 0.0087934011 0.0040461456 -485.75219 0 Loop time of 11.2043 on 1 procs for 524 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 = -485.749416278 -485.75219053 -485.75219053 Force two-norm initial, final = 1.21415 8.13601e-06 Force max component initial, final = 0.905509 6.99051e-06 Final line search alpha, max atom move = 1 6.99051e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7472 | 9.7472 | 9.7472 | 0.0 | 86.99 Neigh | 0.41665 | 0.41665 | 0.41665 | 0.0 | 3.72 Comm | 0.22525 | 0.22525 | 0.22525 | 0.0 | 2.01 Output | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.01 Other | | 0.8132 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 573340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573340 -485.6444 -485.6444 228.65669 -764.51666 367.31824 1083.1685 -485.6444 0 573400 -485.6468 -485.6468 -0.2849037 10.165081 -5.7911667 -5.2286251 -485.6468 0 573500 -485.64685 -485.64685 2.2514591 1.6859652 1.4761602 3.5922519 -485.64685 0 573600 -485.64685 -485.64685 -1.4147641 0.51034535 -1.0707388 -3.6838988 -485.64685 0 573700 -485.64685 -485.64685 -0.3959544 -1.5599198 -0.074332019 0.44638865 -485.64685 0 573800 -485.64685 -485.64685 0.0059214964 -0.098951155 0.12884526 -0.012129614 -485.64685 0 573836 -485.64685 -485.64685 0.0062325277 0.009409524 0.0028431979 0.0064448611 -485.64685 0 Loop time of 10.5903 on 1 procs for 496 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 = -485.644404468 -485.646854228 -485.646854228 Force two-norm initial, final = 1.13112 1.08663e-05 Force max component initial, final = 0.861239 7.48464e-06 Final line search alpha, max atom move = 1 7.48464e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2472 | 9.2472 | 9.2472 | 0.0 | 87.32 Neigh | 0.48112 | 0.48112 | 0.48112 | 0.0 | 4.54 Comm | 0.21478 | 0.21478 | 0.21478 | 0.0 | 2.03 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.042911 | 0.042911 | 0.042911 | 0.0 | 0.41 Other | | 0.6041 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 573836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573836 -485.55332 -485.55332 196.45261 -650.93791 294.57387 945.72188 -485.55332 0 573900 -485.55513 -485.55513 -5.9023368 25.760232 8.43682 -51.904062 -485.55513 0 574000 -485.55516 -485.55516 -1.5097738 -2.3626502 0.039107859 -2.2057791 -485.55516 0 574100 -485.55516 -485.55516 -1.0673201 -1.7009853 -0.22979222 -1.2711828 -485.55516 0 574200 -485.55516 -485.55516 -0.032762207 -0.26538785 0.20904858 -0.041947357 -485.55516 0 574300 -485.55516 -485.55516 -0.033648945 -0.01505469 -0.051901072 -0.033991074 -485.55516 0 574386 -485.55516 -485.55516 -0.00010217394 -0.0022858035 0.00098233246 0.00099694917 -485.55516 0 Loop time of 11.7224 on 1 procs for 550 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 = -485.553322745 -485.555162434 -485.555162434 Force two-norm initial, final = 0.974987 2.61544e-06 Force max component initial, final = 0.75206 1.81834e-06 Final line search alpha, max atom move = 1 1.81834e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 89.13 Neigh | 0.28617 | 0.28617 | 0.28617 | 0.0 | 2.44 Comm | 0.39648 | 0.39648 | 0.39648 | 0.0 | 3.38 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.19 Other | | 0.5696 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 574386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574386 -485.48204 -485.48204 170.12681 -481.34592 241.92286 749.80351 -485.48204 0 574400 -485.48298 -485.48298 -78.181581 -43.122869 -66.822684 -124.59919 -485.48298 0 574500 -485.48318 -485.48318 0.032793494 -0.20329046 -0.68862934 0.99030028 -485.48318 0 574600 -485.48318 -485.48318 0.8645679 0.29300181 -0.94720617 3.2479081 -485.48318 0 574700 -485.48318 -485.48318 1.164138 1.0522613 0.8045146 1.6356383 -485.48318 0 574800 -485.48318 -485.48318 0.065735936 0.30132485 0.091872769 -0.19598981 -485.48318 0 574900 -485.48318 -485.48318 0.019203439 -0.010462009 0.028801809 0.039270516 -485.48318 0 575000 -485.48318 -485.48318 4.6655689e-06 -1.2758661e-05 0.00017364676 -0.00014689139 -485.48318 0 575100 -485.48318 -485.48318 1.4756339e-07 3.520904e-06 -3.4837275e-06 4.0551376e-07 -485.48318 0 575200 -485.48318 -485.48318 5.9795251e-08 3.2434399e-08 9.2871843e-08 5.4079511e-08 -485.48318 0 575291 -485.48318 -485.48318 3.0922439e-09 7.2460996e-10 6.1410727e-09 2.4110491e-09 -485.48318 0 Loop time of 18.7673 on 1 procs for 905 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 = -485.482039923 -485.483176915 -485.483176915 Force two-norm initial, final = 0.760136 5.97539e-12 Force max component initial, final = 0.596338 4.88424e-12 Final line search alpha, max atom move = 1 4.88424e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.906 | 16.906 | 16.906 | 0.0 | 90.08 Neigh | 0.26823 | 0.26823 | 0.26823 | 0.0 | 1.43 Comm | 0.4142 | 0.4142 | 0.4142 | 0.0 | 2.21 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.042853 | 0.042853 | 0.042853 | 0.0 | 0.23 Other | | 1.135 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 575291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575291 -485.4344 -485.4344 122.29815 -310.1331 156.95606 520.07149 -485.4344 0 575300 -485.43481 -485.43481 -30.470828 -45.29517 -12.880178 -33.237137 -485.43481 0 575400 -485.43493 -485.43493 -3.929925 2.0539525 -12.605737 -1.2379907 -485.43493 0 575500 -485.43493 -485.43493 -3.4106495 -6.4415963 -2.6369338 -1.1534184 -485.43493 0 575600 -485.43493 -485.43493 0.10708595 0.082197849 -0.86531562 1.1043756 -485.43493 0 575700 -485.43493 -485.43493 0.016458066 -0.038426422 -0.05882014 0.14662076 -485.43493 0 575800 -485.43493 -485.43493 0.066413402 0.16502986 0.024119439 0.010090906 -485.43493 0 575900 -485.43493 -485.43493 0.011495004 -0.024526152 -0.041119228 0.10013039 -485.43493 0 576000 -485.43493 -485.43493 0.00029826543 -0.005090113 -0.014586772 0.020571681 -485.43493 0 576100 -485.43493 -485.43493 -8.4573584e-06 -6.4812601e-06 -1.146305e-05 -7.4277652e-06 -485.43493 0 576139 -485.43493 -485.43493 -1.7824119e-06 -1.0953862e-06 -4.3972996e-06 1.4545009e-07 -485.43493 0 Loop time of 17.5808 on 1 procs for 848 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 = -485.434404824 -485.434934835 -485.434934835 Force two-norm initial, final = 0.514959 3.62802e-09 Force max component initial, final = 0.413671 3.49774e-09 Final line search alpha, max atom move = 1 3.49774e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.606 | 15.606 | 15.606 | 0.0 | 88.77 Neigh | 0.3121 | 0.3121 | 0.3121 | 0.0 | 1.78 Comm | 0.46725 | 0.46725 | 0.46725 | 0.0 | 2.66 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.01 Other | | 1.193 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 576139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576139 -485.41267 -485.41267 57.165532 -132.3877 74.117013 229.76729 -485.41267 0 576200 -485.41278 -485.41278 0.65148299 1.097866 4.4503448 -3.5937618 -485.41278 0 576300 -485.41278 -485.41278 -1.1189696 -0.54841756 -2.1916357 -0.61685545 -485.41278 0 576400 -485.41278 -485.41278 -0.096772259 0.43467353 -0.43480715 -0.29018315 -485.41278 0 576500 -485.41278 -485.41278 -0.005990442 -0.0064830413 -0.005839152 -0.0056491325 -485.41278 0 576600 -485.41278 -485.41278 -0.00017227199 -0.00034772742 -0.00029550591 0.00012641737 -485.41278 0 576700 -485.41278 -485.41278 -2.1564825e-08 -3.7110812e-09 9.7014956e-08 -1.5799835e-07 -485.41278 0 576737 -485.41278 -485.41278 9.750221e-07 -1.5904918e-07 2.3306797e-06 7.5343584e-07 -485.41278 0 Loop time of 12.2741 on 1 procs for 598 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 = -485.412665313 -485.412782659 -485.412782659 Force two-norm initial, final = 0.227974 1.96046e-09 Force max component initial, final = 0.182774 1.85401e-09 Final line search alpha, max atom move = 1 1.85401e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.255 | 11.255 | 11.255 | 0.0 | 91.70 Neigh | 0.12898 | 0.12898 | 0.12898 | 0.0 | 1.05 Comm | 0.24181 | 0.24181 | 0.24181 | 0.0 | 1.97 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.01 Other | | 0.6466 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 576737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576737 -485.41739 -485.41739 -8.3180971 37.645659 -13.542344 -49.057606 -485.41739 0 576800 -485.41741 -485.41741 5.6755056 5.9672673 5.1897697 5.8694797 -485.41741 0 576900 -485.41741 -485.41741 1.3808624 2.6699439 -0.68799982 2.160643 -485.41741 0 577000 -485.41741 -485.41741 0.86140439 -0.10229975 2.3039646 0.38254829 -485.41741 0 577100 -485.41741 -485.41741 0.19985771 -0.21942621 -0.21896339 1.0379627 -485.41741 0 577200 -485.41741 -485.41741 0.0046669743 -0.012002496 0.076540959 -0.05053754 -485.41741 0 577300 -485.41741 -485.41741 -0.00061902227 0.0042234482 -0.0046446584 -0.0014358566 -485.41741 0 577389 -485.41741 -485.41741 4.7792307e-05 -3.1536343e-05 0.0002200356 -4.5122335e-05 -485.41741 0 Loop time of 13.3356 on 1 procs for 652 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 = -485.41739096 -485.417408191 -485.417408191 Force two-norm initial, final = 0.0559884 6.79681e-07 Force max component initial, final = 0.0390254 1.75039e-07 Final line search alpha, max atom move = 1 1.75039e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.256 | 12.256 | 12.256 | 0.0 | 91.91 Neigh | 0.094642 | 0.094642 | 0.094642 | 0.0 | 0.71 Comm | 0.29417 | 0.29417 | 0.29417 | 0.0 | 2.21 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.6885 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 577389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577389 -485.44854 -485.44854 -61.32344 218.47494 -100.26444 -302.18082 -485.44854 0 577400 -485.44871 -485.44871 4.1711948 -39.60207 31.936514 20.179141 -485.44871 0 577500 -485.44875 -485.44875 -1.4056489 -1.3117255 -1.1474747 -1.7577464 -485.44875 0 577600 -485.44875 -485.44875 0.14475329 0.052514876 0.26056033 0.12118468 -485.44875 0 577700 -485.44875 -485.44875 -0.00027917385 -0.00036390608 0.00029482402 -0.00076843949 -485.44875 0 577800 -485.44875 -485.44875 5.6695815e-08 -8.3737946e-07 5.4819235e-07 4.5927455e-07 -485.44875 0 577900 -485.44875 -485.44875 1.9068538e-08 1.4153906e-08 2.0535938e-08 2.251577e-08 -485.44875 0 577906 -485.44875 -485.44875 1.9758935e-08 1.5266376e-09 5.6692209e-08 1.0579589e-09 -485.44875 0 Loop time of 10.7166 on 1 procs for 517 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 = -485.448536679 -485.448752481 -485.448752481 Force two-norm initial, final = 0.319191 5.29609e-11 Force max component initial, final = 0.240384 4.50984e-11 Final line search alpha, max atom move = 1 4.50984e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6175 | 9.6175 | 9.6175 | 0.0 | 89.74 Neigh | 0.27035 | 0.27035 | 0.27035 | 0.0 | 2.52 Comm | 0.13854 | 0.13854 | 0.13854 | 0.0 | 1.29 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.19 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.01 Other | | 0.6682 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 577906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577906 -485.50461 -485.50461 -118.48061 376.18935 -176.97034 -554.66085 -485.50461 0 578000 -485.50529 -485.50529 1.9712302 6.0279757 5.6480457 -5.7623307 -485.50529 0 578100 -485.5053 -485.5053 -1.0127958 -1.2239485 -0.26963905 -1.5448 -485.5053 0 578200 -485.5053 -485.5053 0.10411232 0.16893699 1.0093939 -0.86599397 -485.5053 0 578300 -485.5053 -485.5053 -0.032405307 0.012456869 -0.025762599 -0.083910192 -485.5053 0 578400 -485.5053 -485.5053 0.0060020812 0.0028883579 -0.010742404 0.02586029 -485.5053 0 578500 -485.5053 -485.5053 -0.0013347488 -0.0002311161 -0.0016500085 -0.0021231217 -485.5053 0 578600 -485.5053 -485.5053 3.1934201e-05 9.0129249e-05 5.8245887e-05 -5.2572532e-05 -485.5053 0 578700 -485.5053 -485.5053 -2.3557347e-08 -2.7323511e-08 -2.1632588e-08 -2.1715942e-08 -485.5053 0 578748 -485.5053 -485.5053 -3.6206673e-09 -1.205951e-08 -1.2684306e-09 2.4659388e-09 -485.5053 0 Loop time of 17.3715 on 1 procs for 842 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 = -485.504608285 -485.505296915 -485.505296915 Force two-norm initial, final = 0.572117 1.25568e-11 Force max component initial, final = 0.441213 9.591e-12 Final line search alpha, max atom move = 1 9.591e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.453 | 15.453 | 15.453 | 0.0 | 88.96 Neigh | 0.37425 | 0.37425 | 0.37425 | 0.0 | 2.15 Comm | 0.30932 | 0.30932 | 0.30932 | 0.0 | 1.78 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.01 Other | | 1.232 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 578748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578748 -485.58287 -485.58287 -160.90361 540.13545 -242.86114 -779.98513 -485.58287 0 578800 -485.58417 -485.58417 5.9581443 6.1975769 5.2133924 6.4634634 -485.58417 0 578900 -485.5842 -485.5842 -2.5305053 -5.4350467 1.4631171 -3.6195862 -485.5842 0 579000 -485.5842 -485.5842 -0.39126131 -0.88762614 -0.027795247 -0.25836253 -485.5842 0 579100 -485.5842 -485.5842 -0.0643852 -0.00058146967 -0.046976618 -0.14559751 -485.5842 0 579200 -485.5842 -485.5842 -5.9003174e-06 -5.1418311e-05 3.7315966e-05 -3.5986068e-06 -485.5842 0 579300 -485.5842 -485.5842 2.9174331e-08 -6.7746601e-08 9.9561248e-08 5.5708346e-08 -485.5842 0 579379 -485.5842 -485.5842 -2.630521e-09 -1.3780582e-08 8.7709366e-09 -2.881918e-09 -485.5842 0 Loop time of 13.2424 on 1 procs for 631 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 = -485.582873259 -485.584204079 -485.584204079 Force two-norm initial, final = 0.806671 1.50634e-11 Force max component initial, final = 0.6204 1.0958e-11 Final line search alpha, max atom move = 1 1.0958e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.5 | 11.5 | 11.5 | 0.0 | 86.84 Neigh | 0.45106 | 0.45106 | 0.45106 | 0.0 | 3.41 Comm | 0.28181 | 0.28181 | 0.28181 | 0.0 | 2.13 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 1.008 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 579379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579379 -485.67893 -485.67893 -189.02499 672.81241 -296.86637 -943.02102 -485.67893 0 579400 -485.68066 -485.68066 -6.6834701 62.341957 -52.45248 -29.939888 -485.68066 0 579500 -485.68091 -485.68091 0.84816184 -2.7746989 6.0632007 -0.74401633 -485.68091 0 579600 -485.68091 -485.68091 0.33361713 1.1299172 0.14383923 -0.27290502 -485.68091 0 579700 -485.68091 -485.68091 0.23335065 0.43755323 0.023476399 0.23902232 -485.68091 0 579800 -485.68091 -485.68091 0.087669719 0.21920782 0.3242547 -0.28045336 -485.68091 0 579830 -485.68091 -485.68091 -0.0030479153 -0.0036780805 -0.003535787 -0.0019298782 -485.68091 0 Loop time of 9.52326 on 1 procs for 451 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 = -485.678929583 -485.68090947 -485.68090947 Force two-norm initial, final = 0.984487 6.43135e-06 Force max component initial, final = 0.749999 2.9242e-06 Final line search alpha, max atom move = 1 2.9242e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4287 | 8.4287 | 8.4287 | 0.0 | 88.51 Neigh | 0.39218 | 0.39218 | 0.39218 | 0.0 | 4.12 Comm | 0.24229 | 0.24229 | 0.24229 | 0.0 | 2.54 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.01 Other | | 0.4588 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 579830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579830 -485.78636 -485.78636 -235.17299 747.55186 -365.0645 -1088.0063 -485.78636 0 579900 -485.7888 -485.7888 -20.42492 -37.886193 -55.40585 32.017283 -485.7888 0 580000 -485.7889 -485.7889 -1.5256415 -7.6884356 1.2903482 1.8211628 -485.7889 0 580100 -485.78891 -485.78891 0.16463432 0.073982266 -2.0789057 2.4988264 -485.78891 0 580200 -485.78891 -485.78891 1.6982872 1.4178017 1.2444284 2.4326314 -485.78891 0 580290 -485.78891 -485.78891 0.033079363 0.052782288 0.087005907 -0.040550107 -485.78891 0 Loop time of 10.3927 on 1 procs for 460 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 = -485.786356321 -485.788906635 -485.788906635 Force two-norm initial, final = 1.12548 9.0516e-05 Force max component initial, final = 0.865201 6.91888e-05 Final line search alpha, max atom move = 1 6.91888e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3899 | 8.3899 | 8.3899 | 0.0 | 80.73 Neigh | 1.1206 | 1.1206 | 1.1206 | 0.0 | 10.78 Comm | 0.2161 | 0.2161 | 0.2161 | 0.0 | 2.08 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.01 Other | | 0.6648 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580290 -485.89702 -485.89702 -235.25885 812.47913 -425.20549 -1093.0502 -485.89702 0 580300 -485.89901 -485.89901 275.27301 779.7597 155.85356 -109.79422 -485.89901 0 580400 -485.8997 -485.8997 -1.6956285 23.752826 -12.20453 -16.635182 -485.8997 0 580500 -485.89972 -485.89972 1.2075136 0.74993515 2.5968798 0.27572594 -485.89972 0 580600 -485.89972 -485.89972 0.31990257 0.61337449 0.12273159 0.22360164 -485.89972 0 580700 -485.89972 -485.89972 0.0050746867 0.010222515 0.019376491 -0.014374945 -485.89972 0 580800 -485.89972 -485.89972 4.5324257e-05 5.4012668e-05 4.2688897e-05 3.9271206e-05 -485.89972 0 580900 -485.89972 -485.89972 2.3650661e-07 2.3427748e-07 1.7969049e-07 2.9555186e-07 -485.89972 0 581000 -485.89972 -485.89972 -2.2283638e-07 -2.4900402e-07 -1.6405847e-07 -2.5544665e-07 -485.89972 0 581100 -485.89972 -485.89972 -2.8841972e-09 -1.1802913e-09 -2.8014856e-09 -4.6708146e-09 -485.89972 0 Loop time of 17.0661 on 1 procs for 810 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 = -485.897020886 -485.899716023 -485.899716023 Force two-norm initial, final = 1.17094 6.59994e-12 Force max component initial, final = 0.869082 3.71424e-12 Final line search alpha, max atom move = 1 3.71424e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 86.91 Neigh | 0.58625 | 0.58625 | 0.58625 | 0.0 | 3.44 Comm | 0.54976 | 0.54976 | 0.54976 | 0.0 | 3.22 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.01 Other | | 1.096 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 581100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581100 -486.00054 -486.00054 -234.56898 789.40245 -443.0122 -1050.0972 -486.00054 0 581200 -486.00297 -486.00297 -1.3977324 10.186534 1.277633 -15.657364 -486.00297 0 581300 -486.00299 -486.00299 1.0454585 1.1775555 1.1846125 0.77420742 -486.00299 0 581400 -486.00299 -486.00299 -0.060313702 0.89576733 0.90662412 -1.9833326 -486.00299 0 581500 -486.00299 -486.00299 -0.17390653 -0.056357154 -0.25516512 -0.21019731 -486.00299 0 581600 -486.00299 -486.00299 0.058261152 0.059175986 0.053217972 0.062389498 -486.00299 0 581700 -486.00299 -486.00299 0.014321821 0.020293556 0.0037465446 0.018925362 -486.00299 0 581800 -486.00299 -486.00299 0.0027130116 0.0020697113 0.0022770615 0.003792262 -486.00299 0 581900 -486.00299 -486.00299 7.4084685e-07 6.5039533e-07 7.4288021e-07 8.2926502e-07 -486.00299 0 582000 -486.00299 -486.00299 2.6274571e-08 6.8005934e-08 -2.1280435e-08 3.2098214e-08 -486.00299 0 Loop time of 19.3092 on 1 procs for 900 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 = -486.000536908 -486.002994823 -486.002994823 Force two-norm initial, final = 1.13513 6.35633e-11 Force max component initial, final = 0.834808 5.40377e-11 Final line search alpha, max atom move = 1 5.40377e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.775 | 16.775 | 16.775 | 0.0 | 86.87 Neigh | 1.0378 | 1.0378 | 1.0378 | 0.0 | 5.37 Comm | 0.43413 | 0.43413 | 0.43413 | 0.0 | 2.25 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.034695 | 0.034695 | 0.034695 | 0.0 | 0.18 Other | | 1.028 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582000 -486.08549 -486.08549 -166.57154 766.54411 -450.50704 -815.7517 -486.08549 0 582100 -486.08713 -486.08713 -36.105888 9.4800411 -74.366718 -43.430989 -486.08713 0 582200 -486.08714 -486.08714 1.0791895 0.271054 3.8499131 -0.88339851 -486.08714 0 582300 -486.08714 -486.08714 0.81677519 1.3761748 1.3210969 -0.24694621 -486.08714 0 582400 -486.08714 -486.08714 -0.89081909 -1.4883535 -1.0050767 -0.17902707 -486.08714 0 582500 -486.08714 -486.08714 -0.27449483 -0.39355198 -0.21764311 -0.21228939 -486.08714 0 582600 -486.08714 -486.08714 -0.1096101 0.0075768134 -0.16804548 -0.16836163 -486.08714 0 582700 -486.08714 -486.08714 -0.032237767 -0.1525095 0.039991622 0.015804574 -486.08714 0 582800 -486.08714 -486.08714 0.0012342998 0.00052862936 0.0023841125 0.00079015742 -486.08714 0 582812 -486.08714 -486.08714 -1.7628652e-05 -0.0054215076 -7.6903028e-05 0.0054455247 -486.08714 0 Loop time of 16.9409 on 1 procs for 812 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 = -486.085488464 -486.087139197 -486.087139197 Force two-norm initial, final = 0.98437 6.15424e-06 Force max component initial, final = 0.648409 4.32892e-06 Final line search alpha, max atom move = 1 4.32892e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.916 | 14.916 | 14.916 | 0.0 | 88.05 Neigh | 0.58027 | 0.58027 | 0.58027 | 0.0 | 3.43 Comm | 0.43566 | 0.43566 | 0.43566 | 0.0 | 2.57 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.13 Other | | 0.9866 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 582812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582812 -486.13989 -486.13989 -120.85584 635.83083 -443.87815 -554.52019 -486.13989 0 582900 -486.14064 -486.14064 6.7574256 32.245965 -9.2937062 -2.6799825 -486.14064 0 583000 -486.14065 -486.14065 4.4153378 -2.4789719 8.4288061 7.2961792 -486.14065 0 583100 -486.14066 -486.14066 0.31655003 -0.28458347 0.23189389 1.0023397 -486.14066 0 583200 -486.14066 -486.14066 -0.00080432285 0.0098153484 -0.01879276 0.0065644427 -486.14066 0 583300 -486.14066 -486.14066 1.0582204e-06 0.00019733139 -4.4593307e-05 -0.00014956342 -486.14066 0 583400 -486.14066 -486.14066 -2.4347317e-07 -1.4022774e-06 1.0548144e-06 -3.8295649e-07 -486.14066 0 583424 -486.14066 -486.14066 -2.7977992e-08 -4.7186906e-08 -5.9832585e-08 2.3085516e-08 -486.14066 0 Loop time of 12.9006 on 1 procs for 612 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 = -486.139889166 -486.140655607 -486.140655607 Force two-norm initial, final = 0.771314 4.22407e-10 Force max component initial, final = 0.505344 9.39742e-11 Final line search alpha, max atom move = 1 9.39742e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.331 | 11.331 | 11.331 | 0.0 | 87.84 Neigh | 0.517 | 0.517 | 0.517 | 0.0 | 4.01 Comm | 0.21402 | 0.21402 | 0.21402 | 0.0 | 1.66 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.17 Other | | 0.8161 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 583424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583424 -486.15337 -486.15337 -33.956928 471.30625 -427.23199 -145.94504 -486.15337 0 583500 -486.15351 -486.15351 2.5099274 2.6902735 1.4231813 3.4163275 -486.15351 0 583600 -486.15351 -486.15351 2.9946044 5.0560169 -0.41960041 4.3473967 -486.15351 0 583700 -486.15351 -486.15351 0.023795064 0.11583775 0.13028496 -0.17473751 -486.15351 0 583800 -486.15351 -486.15351 -0.013501664 -0.016509542 -0.012140164 -0.011855285 -486.15351 0 583900 -486.15351 -486.15351 3.6659959e-06 0.00011211524 0.00024740849 -0.00034852574 -486.15351 0 584000 -486.15351 -486.15351 -8.7242646e-07 -2.0413775e-06 -3.1773766e-08 -5.4412815e-07 -486.15351 0 584100 -486.15351 -486.15351 -5.0787107e-09 -6.7484086e-09 -5.8765711e-09 -2.6111524e-09 -486.15351 0 584132 -486.15351 -486.15351 4.2678627e-09 -2.7031905e-09 4.519543e-09 1.0987236e-08 -486.15351 0 Loop time of 14.4727 on 1 procs for 708 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 = -486.153367227 -486.15351278 -486.15351278 Force two-norm initial, final = 0.520935 1.01766e-11 Force max component initial, final = 0.374557 8.73197e-12 Final line search alpha, max atom move = 1 8.73197e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.404 | 13.404 | 13.404 | 0.0 | 92.61 Neigh | 0.16631 | 0.16631 | 0.16631 | 0.0 | 1.15 Comm | 0.33243 | 0.33243 | 0.33243 | 0.0 | 2.30 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 0.5683 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 584132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584132 -486.11956 -486.11956 74.054217 261.9473 -367.60823 327.82358 -486.11956 0 584200 -486.11986 -486.11986 3.9314969 2.3361987 -2.8445743 12.302866 -486.11986 0 584300 -486.11987 -486.11987 -0.50715794 -0.39381461 0.047923339 -1.1755826 -486.11987 0 584400 -486.11987 -486.11987 0.045855218 -0.17746267 1.4870245 -1.1719962 -486.11987 0 584500 -486.11987 -486.11987 0.027629252 -0.2592854 0.3971732 -0.055000043 -486.11987 0 584600 -486.11987 -486.11987 -0.0031243691 0.0030640591 -0.012791172 0.00035400572 -486.11987 0 584700 -486.11987 -486.11987 1.0028619e-05 2.4404458e-05 6.4454931e-05 -5.8773531e-05 -486.11987 0 584800 -486.11987 -486.11987 -2.3780533e-06 -2.6911669e-06 -1.9432359e-06 -2.4997571e-06 -486.11987 0 584900 -486.11987 -486.11987 4.5283621e-07 2.6009898e-07 5.5565672e-07 5.4275292e-07 -486.11987 0 584980 -486.11987 -486.11987 -7.5138913e-09 -2.0590491e-08 -7.1004224e-09 5.1492394e-09 -486.11987 0 Loop time of 17.4295 on 1 procs for 848 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 = -486.119563074 -486.119869575 -486.119869575 Force two-norm initial, final = 0.453838 1.88252e-11 Force max component initial, final = 0.292141 1.63625e-11 Final line search alpha, max atom move = 1 1.63625e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.591 | 15.591 | 15.591 | 0.0 | 89.45 Neigh | 0.18553 | 0.18553 | 0.18553 | 0.0 | 1.06 Comm | 0.44413 | 0.44413 | 0.44413 | 0.0 | 2.55 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.206 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584980 -486.03785 -486.03785 172.91986 30.230544 -313.87932 802.40834 -486.03785 0 585000 -486.0391 -486.0391 33.88253 21.134744 29.759816 50.753031 -486.0391 0 585100 -486.03929 -486.03929 -0.63032772 0.7686274 0.26068311 -2.9202937 -486.03929 0 585200 -486.03929 -486.03929 -0.064194413 1.4662737 -1.6726142 0.013757214 -486.03929 0 585300 -486.03929 -486.03929 0.040445733 0.23245885 -0.4357236 0.32460195 -486.03929 0 585400 -486.03929 -486.03929 -0.001010555 -0.00163439 -0.0018225088 0.00042523381 -486.03929 0 585500 -486.03929 -486.03929 -6.4601161e-06 -3.5223115e-05 2.6235735e-05 -1.0392968e-05 -486.03929 0 585600 -486.03929 -486.03929 2.2616694e-08 -2.3942474e-08 -3.6134371e-08 1.2792692e-07 -486.03929 0 585651 -486.03929 -486.03929 -2.4264412e-09 1.0904073e-08 -1.0872641e-08 -7.310755e-09 -486.03929 0 Loop time of 14.1785 on 1 procs for 671 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 = -486.037847652 -486.039288578 -486.039288578 Force two-norm initial, final = 0.719986 5.96784e-11 Force max component initial, final = 0.637706 1.07283e-11 Final line search alpha, max atom move = 1 1.07283e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 87.05 Neigh | 0.62104 | 0.62104 | 0.62104 | 0.0 | 4.38 Comm | 0.3109 | 0.3109 | 0.3109 | 0.0 | 2.19 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.01 Other | | 0.9022 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 585651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585651 -485.91376 -485.91376 283.40416 -184.59831 -232.65431 1267.4651 -485.91376 0 585700 -485.91702 -485.91702 10.073944 -12.688746 27.207207 15.703371 -485.91702 0 585800 -485.91711 -485.91711 -0.75911787 3.7214067 -4.1944999 -1.8042603 -485.91711 0 585900 -485.91711 -485.91711 -0.82749192 -1.1738162 -0.21306197 -1.0955976 -485.91711 0 586000 -485.91711 -485.91711 -0.29460134 0.0098481041 -0.29065053 -0.6030016 -485.91711 0 586100 -485.91711 -485.91711 -0.29066102 -0.084714655 -0.51559106 -0.27167734 -485.91711 0 586200 -485.91711 -485.91711 -0.0026255583 0.0001456322 -0.0022157143 -0.0058065927 -485.91711 0 586300 -485.91711 -485.91711 -8.2498595e-06 -1.2785339e-05 -2.1695943e-06 -9.7946447e-06 -485.91711 0 586400 -485.91711 -485.91711 -6.2799019e-07 -8.0886763e-07 -4.7617765e-07 -5.9892528e-07 -485.91711 0 586461 -485.91711 -485.91711 4.9021995e-09 1.1070098e-08 7.3996549e-10 2.8965349e-09 -485.91711 0 Loop time of 16.8591 on 1 procs for 810 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 = -485.913763099 -485.917109873 -485.917109873 Force two-norm initial, final = 1.0885 2.49216e-11 Force max component initial, final = 1.0074 8.80115e-12 Final line search alpha, max atom move = 1 8.80115e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.663 | 14.663 | 14.663 | 0.0 | 86.97 Neigh | 0.54211 | 0.54211 | 0.54211 | 0.0 | 3.22 Comm | 0.62863 | 0.62863 | 0.62863 | 0.0 | 3.73 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.01 Other | | 1.023 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 586461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586461 -485.7574 -485.7574 339.72618 -411.61314 -169.18739 1599.9791 -485.7574 0 586500 -485.7623 -485.7623 -39.004697 -36.99921 -0.03185493 -79.983027 -485.7623 0 586600 -485.76265 -485.76265 -15.284809 -24.53162 7.2625174 -28.585324 -485.76265 0 586700 -485.76267 -485.76267 -5.5198428 -6.5962543 1.4789039 -11.442178 -485.76267 0 586800 -485.76267 -485.76267 0.33000929 0.85317852 0.76232885 -0.6254795 -485.76267 0 586900 -485.76267 -485.76267 0.051927203 0.083986149 0.025820992 0.045974466 -485.76267 0 587000 -485.76267 -485.76267 -0.020421573 -0.030567263 -0.017068173 -0.013629282 -485.76267 0 587100 -485.76267 -485.76267 0.00052725712 -0.00016083409 0.00095876248 0.00078384298 -485.76267 0 587200 -485.76267 -485.76267 -1.2668087e-07 1.1198267e-05 -1.1848884e-05 2.7057513e-07 -485.76267 0 587203 -485.76267 -485.76267 1.7670309e-05 1.7997117e-05 1.7164586e-05 1.7849223e-05 -485.76267 0 Loop time of 14.8093 on 1 procs for 742 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 = -485.757397443 -485.762666309 -485.762666309 Force two-norm initial, final = 1.38819 3.21272e-08 Force max component initial, final = 1.2719 1.43125e-08 Final line search alpha, max atom move = 1 1.43125e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.554 | 12.554 | 12.554 | 0.0 | 84.77 Neigh | 0.74094 | 0.74094 | 0.74094 | 0.0 | 5.00 Comm | 0.50904 | 0.50904 | 0.50904 | 0.0 | 3.44 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022111 | 0.022111 | 0.022111 | 0.0 | 0.15 Other | | 0.9827 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 90 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 : 587203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587203 -485.58103 -485.58103 400.2376 -565.16936 -93.05984 1858.942 -485.58103 0 587300 -485.58781 -485.58781 5.1227071 19.830239 15.718523 -20.18064 -485.58781 0 587400 -485.58785 -485.58785 -1.1019488 0.47349134 -0.81839023 -2.9609476 -485.58785 0 587500 -485.58785 -485.58785 0.096438955 -0.0051947111 0.031131495 0.26338008 -485.58785 0 587600 -485.58785 -485.58785 0.0047740566 0.0045083277 0.012013045 -0.0021992028 -485.58785 0 587700 -485.58785 -485.58785 1.9755066e-05 -2.5714476e-05 6.4701677e-05 2.0277996e-05 -485.58785 0 587800 -485.58785 -485.58785 7.7921297e-08 -7.8170015e-08 2.441477e-07 6.7786208e-08 -485.58785 0 Loop time of 11.9484 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.58103138 -485.587850286 -485.587850286 Force two-norm initial, final = 1.62255 2.20729e-10 Force max component initial, final = 1.47807 1.94164e-10 Final line search alpha, max atom move = 1 1.94164e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 86.27 Neigh | 0.62556 | 0.62556 | 0.62556 | 0.0 | 5.24 Comm | 0.3481 | 0.3481 | 0.3481 | 0.0 | 2.91 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.01 Other | | 0.6652 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 587800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587800 -485.39699 -485.39699 402.95258 -689.4173 -58.256125 1956.5312 -485.39699 0 587900 -485.40439 -485.40439 -25.885345 -60.705167 13.106601 -30.057469 -485.40439 0 588000 -485.40442 -485.40442 -1.4426688 -1.1064632 -5.0656784 1.844135 -485.40442 0 588100 -485.40442 -485.40442 0.046254392 -0.96561174 1.3977681 -0.29339315 -485.40442 0 588200 -485.40442 -485.40442 -0.0057115127 0.042289406 -0.045201155 -0.014222789 -485.40442 0 588300 -485.40442 -485.40442 7.7348001e-06 -3.2744041e-05 -2.5927484e-05 8.1875926e-05 -485.40442 0 588400 -485.40442 -485.40442 -1.5888044e-08 -5.127601e-08 1.1906976e-08 -8.2950971e-09 -485.40442 0 588500 -485.40442 -485.40442 -1.3875262e-08 -5.7028206e-08 7.3863861e-09 8.0160349e-09 -485.40442 0 588509 -485.40442 -485.40442 -7.185859e-09 -9.0826527e-09 -7.9889146e-09 -4.4860096e-09 -485.40442 0 Loop time of 14.11 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.396987013 -485.404421756 -485.404421756 Force two-norm initial, final = 1.72935 1.17551e-11 Force max component initial, final = 1.55605 7.22727e-12 Final line search alpha, max atom move = 1 7.22727e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.456 | 12.456 | 12.456 | 0.0 | 88.28 Neigh | 0.59607 | 0.59607 | 0.59607 | 0.0 | 4.22 Comm | 0.28039 | 0.28039 | 0.28039 | 0.0 | 1.99 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.01 Other | | 0.7753 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 588509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588509 -485.33901 -485.33901 140.53404 -5.9556703 -250.86847 678.42627 -485.33901 0 588600 -485.3399 -485.3399 -3.7491031 -3.1841253 -24.44099 16.377806 -485.3399 0 588700 -485.3399 -485.3399 0.18356699 -0.21187446 -0.128141 0.89071644 -485.3399 0 588800 -485.3399 -485.3399 0.12141712 0.27214858 -0.18783579 0.27993857 -485.3399 0 588900 -485.3399 -485.3399 0.01366236 0.052498623 0.0079886202 -0.019500165 -485.3399 0 589000 -485.3399 -485.3399 4.725774e-05 0.00041731175 -0.00037804087 0.00010250234 -485.3399 0 589100 -485.3399 -485.3399 -7.057799e-08 4.2337622e-08 -6.8795621e-08 -1.8527597e-07 -485.3399 0 589200 -485.3399 -485.3399 -9.7967422e-10 7.5288863e-09 -2.1746533e-08 1.1278624e-08 -485.3399 0 589219 -485.3399 -485.3399 -3.4085609e-09 -1.24161e-09 6.5492646e-09 -1.5533337e-08 -485.3399 0 Loop time of 13.7731 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.339009133 -485.339904189 -485.339904189 Force two-norm initial, final = 0.60206 1.52236e-11 Force max component initial, final = 0.539696 1.23562e-11 Final line search alpha, max atom move = 1 1.23562e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 86.16 Neigh | 0.3638 | 0.3638 | 0.3638 | 0.0 | 2.64 Comm | 0.40208 | 0.40208 | 0.40208 | 0.0 | 2.92 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.04247 | 0.04247 | 0.04247 | 0.0 | 0.31 Other | | 1.098 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 589219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589219 -485.14381 -485.14381 407.51208 -741.53149 -75.713765 2039.7815 -485.14381 0 589300 -485.15154 -485.15154 -33.276603 -29.34445 -23.797694 -46.687664 -485.15154 0 589400 -485.15163 -485.15163 -2.0192051 -8.4373411 3.632037 -1.2523112 -485.15163 0 589500 -485.15163 -485.15163 0.021581324 0.17692758 -1.8863479 1.7741643 -485.15163 0 589600 -485.15163 -485.15163 -0.68263252 0.89394805 -0.50635288 -2.4354927 -485.15163 0 589700 -485.15163 -485.15163 0.11293672 0.10262016 0.10135989 0.13483011 -485.15163 0 589761 -485.15163 -485.15163 -0.043085297 -0.034063131 -0.033192416 -0.062000342 -485.15163 0 Loop time of 10.937 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 = -485.143811708 -485.151632862 -485.151632862 Force two-norm initial, final = 1.808 6.57986e-05 Force max component initial, final = 1.62282 4.93179e-05 Final line search alpha, max atom move = 1 4.93179e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5343 | 8.5343 | 8.5343 | 0.0 | 78.03 Neigh | 0.70603 | 0.70603 | 0.70603 | 0.0 | 6.46 Comm | 0.33612 | 0.33612 | 0.33612 | 0.0 | 3.07 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.20 Other | | 1.339 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 589761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589761 -484.96998 -484.96998 395.98046 -718.64422 -32.045982 1938.6316 -484.96998 0 589800 -484.97645 -484.97645 -244.04455 -145.35642 -458.12432 -128.65291 -484.97645 0 589900 -484.97678 -484.97678 -14.045215 -7.3269973 -31.152876 -3.65577 -484.97678 0 590000 -484.9768 -484.9768 3.6548916 16.872767 -6.4874878 0.57939627 -484.9768 0 590100 -484.9768 -484.9768 0.71725188 1.1756802 -0.87412608 1.8502016 -484.9768 0 590200 -484.9768 -484.9768 0.44655467 0.12132705 0.67464822 0.54368873 -484.9768 0 590300 -484.9768 -484.9768 0.19085513 0.51448677 0.21310987 -0.15503124 -484.9768 0 590400 -484.9768 -484.9768 0.060438446 0.031717903 0.067786475 0.081810959 -484.9768 0 590500 -484.9768 -484.9768 0.0006612045 0.00061102455 0.00081072262 0.00056186633 -484.9768 0 590600 -484.9768 -484.9768 2.9424805e-06 1.8141668e-05 -1.2300319e-05 2.9860921e-06 -484.9768 0 590700 -484.9768 -484.9768 1.2680307e-08 1.8440588e-08 8.6760217e-09 1.0924312e-08 -484.9768 0 590783 -484.9768 -484.9768 2.6861698e-09 2.6823542e-09 7.0108293e-09 -1.634674e-09 -484.9768 0 Loop time of 20.7001 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.969984673 -484.976802248 -484.976802248 Force two-norm initial, final = 1.71909 7.13208e-12 Force max component initial, final = 1.54278 5.58032e-12 Final line search alpha, max atom move = 1 5.58032e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.661 | 17.661 | 17.661 | 0.0 | 85.32 Neigh | 1.2973 | 1.2973 | 1.2973 | 0.0 | 6.27 Comm | 0.61795 | 0.61795 | 0.61795 | 0.0 | 2.99 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.002311 | 0.002311 | 0.002311 | 0.0 | 0.01 Other | | 1.121 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590783 -484.81638 -484.81638 353.04531 -666.59264 -12.470118 1738.1987 -484.81638 0 590800 -484.82092 -484.82092 -261.4449 -506.58399 -334.37197 56.621255 -484.82092 0 590900 -484.82175 -484.82175 3.5570703 -1.9269998 4.8322879 7.7659229 -484.82175 0 591000 -484.82175 -484.82175 0.2816641 -1.9857959 1.7178975 1.1128907 -484.82175 0 591100 -484.82176 -484.82176 1.2276888 0.39742315 1.0913159 2.1943272 -484.82176 0 591200 -484.82176 -484.82176 -0.060356629 0.79796564 -0.12954836 -0.84948717 -484.82176 0 591300 -484.82176 -484.82176 0.015873051 0.020544333 0.010081177 0.016993644 -484.82176 0 591400 -484.82176 -484.82176 0.00018061641 0.00018832369 0.00015434887 0.00019917665 -484.82176 0 591500 -484.82176 -484.82176 -2.8786387e-08 -1.3114346e-07 -1.3936055e-07 1.8414485e-07 -484.82176 0 591600 -484.82176 -484.82176 -1.2419556e-08 5.0600236e-08 -4.66787e-08 -4.1180205e-08 -484.82176 0 591700 -484.82176 -484.82176 6.2227941e-09 1.4003742e-08 4.1398667e-09 5.2477403e-10 -484.82176 0 591737 -484.82176 -484.82176 -6.0851917e-09 -7.4116205e-09 -3.5219918e-09 -7.3219627e-09 -484.82176 0 Loop time of 18.5818 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.816383021 -484.821755996 -484.821755996 Force two-norm initial, final = 1.5463 1.10946e-11 Force max component initial, final = 1.38365 5.90246e-12 Final line search alpha, max atom move = 1 5.90246e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 88.86 Neigh | 0.43723 | 0.43723 | 0.43723 | 0.0 | 2.35 Comm | 0.57117 | 0.57117 | 0.57117 | 0.0 | 3.07 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.042916 | 0.042916 | 0.042916 | 0.0 | 0.23 Other | | 1.019 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 591737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591737 -484.68714 -484.68714 287.34453 -575.46489 -9.3016548 1446.8001 -484.68714 0 591800 -484.69085 -484.69085 -16.374271 0.80904134 -32.439514 -17.492341 -484.69085 0 591900 -484.69092 -484.69092 -1.1387808 -0.65451098 -2.5582962 -0.20353518 -484.69092 0 592000 -484.69092 -484.69092 2.0157903 1.699581 4.1142521 0.23353781 -484.69092 0 592100 -484.69092 -484.69092 -0.12765388 -0.097903884 -0.11137608 -0.17368167 -484.69092 0 592200 -484.69092 -484.69092 -0.041743022 -0.052813802 0.017053332 -0.089468596 -484.69092 0 592300 -484.69092 -484.69092 -0.00028760367 0.001902906 6.5865301e-05 -0.0028315823 -484.69092 0 592400 -484.69092 -484.69092 -0.00050161138 -0.00029778879 -0.0006805384 -0.00052650694 -484.69092 0 592500 -484.69092 -484.69092 2.2308254e-05 2.0961961e-05 2.4245782e-05 2.1717017e-05 -484.69092 0 592533 -484.69092 -484.69092 2.1518163e-08 -4.9136181e-08 1.3837961e-07 -2.468894e-08 -484.69092 0 Loop time of 15.8211 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.687140462 -484.690924506 -484.690924506 Force two-norm initial, final = 1.29409 1.22699e-10 Force max component initial, final = 1.15197 1.10196e-10 Final line search alpha, max atom move = 1 1.10196e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 87.73 Neigh | 0.62414 | 0.62414 | 0.62414 | 0.0 | 3.94 Comm | 0.30705 | 0.30705 | 0.30705 | 0.0 | 1.94 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.01 Other | | 1.007 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 592533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592533 -484.58541 -484.58541 233.28676 -452.20799 -3.4294246 1155.4977 -484.58541 0 592600 -484.58773 -484.58773 -3.8546532 -39.249799 17.345724 10.340115 -484.58773 0 592700 -484.58778 -484.58778 -5.4485268 -7.6213157 -4.3355384 -4.3887261 -484.58778 0 592800 -484.58778 -484.58778 -1.3159858 -0.87138782 -1.0947443 -1.9818253 -484.58778 0 592900 -484.58778 -484.58778 0.014560561 -0.035496483 0.089676801 -0.010498634 -484.58778 0 593000 -484.58778 -484.58778 -0.0085956323 -0.010213557 -0.010312514 -0.0052608258 -484.58778 0 593100 -484.58778 -484.58778 -0.0011480184 0.00039451134 -0.0035451155 -0.00029345103 -484.58778 0 593200 -484.58778 -484.58778 -4.8923468e-06 -6.2592315e-06 -5.7701773e-06 -2.6476317e-06 -484.58778 0 593266 -484.58778 -484.58778 -7.4080653e-08 -5.5832836e-06 6.0287605e-06 -6.6771888e-07 -484.58778 0 Loop time of 14.446 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 = -484.585414424 -484.587777686 -484.587777686 Force two-norm initial, final = 1.03056 6.71018e-09 Force max component initial, final = 0.920222 4.80178e-09 Final line search alpha, max atom move = 1 4.80178e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.873 | 12.873 | 12.873 | 0.0 | 89.11 Neigh | 0.47743 | 0.47743 | 0.47743 | 0.0 | 3.30 Comm | 0.33682 | 0.33682 | 0.33682 | 0.0 | 2.33 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.022011 | 0.022011 | 0.022011 | 0.0 | 0.15 Other | | 0.7362 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 593266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593266 -484.51336 -484.51336 153.36223 -340.56618 -3.949904 804.60277 -484.51336 0 593300 -484.51448 -484.51448 -24.956717 -20.873735 -87.588054 33.591639 -484.51448 0 593400 -484.51455 -484.51455 -1.9204335 -1.3926633 -2.3936638 -1.9749734 -484.51455 0 593500 -484.51455 -484.51455 -0.45503973 -0.56681835 -0.76489872 -0.033402123 -484.51455 0 593600 -484.51455 -484.51455 -0.00068547897 -0.0040880411 0.0053023395 -0.0032707352 -484.51455 0 593700 -484.51455 -484.51455 -0.0002922206 -0.00057630764 -0.00011607475 -0.0001842794 -484.51455 0 593770 -484.51455 -484.51455 -8.2676855e-08 -3.986069e-07 9.7799984e-08 5.2776352e-08 -484.51455 0 Loop time of 9.96179 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.513360666 -484.514549592 -484.514549592 Force two-norm initial, final = 0.72594 4.25323e-09 Force max component initial, final = 0.640882 9.44716e-10 Final line search alpha, max atom move = 1 9.44716e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8437 | 8.8437 | 8.8437 | 0.0 | 88.78 Neigh | 0.30763 | 0.30763 | 0.30763 | 0.0 | 3.09 Comm | 0.23961 | 0.23961 | 0.23961 | 0.0 | 2.41 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.22 Other | | 0.5491 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 593770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593770 -484.47254 -484.47254 97.432078 -181.37984 -6.1893947 479.86547 -484.47254 0 593800 -484.47291 -484.47291 4.8911194 -2.7373411 5.8609425 11.549757 -484.47291 0 593900 -484.47294 -484.47294 -3.541926 -1.0571099 -5.0523786 -4.5162894 -484.47294 0 594000 -484.47294 -484.47294 0.32818001 -0.31662842 1.7549427 -0.45377429 -484.47294 0 594100 -484.47294 -484.47294 -0.53862809 -0.38528573 -1.0769651 -0.15363348 -484.47294 0 594200 -484.47294 -484.47294 -0.086654926 -0.026415805 -0.079107479 -0.1544415 -484.47294 0 594300 -484.47294 -484.47294 -0.00037514323 6.4737498e-05 -0.00068636867 -0.00050379851 -484.47294 0 594400 -484.47294 -484.47294 -0.00012318402 -0.00077536665 0.00056689308 -0.0001610785 -484.47294 0 594468 -484.47294 -484.47294 -2.9740667e-05 -0.00010230542 1.4201251e-05 -1.1178332e-06 -484.47294 0 Loop time of 13.7098 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.472539213 -484.472943534 -484.472943534 Force two-norm initial, final = 0.425949 8.64721e-08 Force max component initial, final = 0.382269 8.15079e-08 Final line search alpha, max atom move = 1 8.15079e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 88.99 Neigh | 0.23812 | 0.23812 | 0.23812 | 0.0 | 1.74 Comm | 0.41071 | 0.41071 | 0.41071 | 0.0 | 3.00 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.01 Other | | 0.8585 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 594468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594468 -484.46332 -484.46332 29.414997 -37.219316 11.898496 113.56581 -484.46332 0 594500 -484.46335 -484.46335 -1.4210942 -1.5136286 -0.76641139 -1.9832426 -484.46335 0 594600 -484.46336 -484.46336 -0.62826755 -1.0040182 -0.9069143 0.02612979 -484.46336 0 594700 -484.46336 -484.46336 0.12024404 0.10251179 0.34787707 -0.089656731 -484.46336 0 594800 -484.46336 -484.46336 -0.017157416 -0.013512533 -0.027950577 -0.010009138 -484.46336 0 594900 -484.46336 -484.46336 -0.00024241854 -0.00028747043 -0.00016179126 -0.00027799393 -484.46336 0 595000 -484.46336 -484.46336 -1.375373e-07 2.4541563e-06 6.98769e-07 -3.5655372e-06 -484.46336 0 595100 -484.46336 -484.46336 8.6462231e-09 8.3419758e-08 -2.1633152e-08 -3.5847937e-08 -484.46336 0 595112 -484.46336 -484.46336 7.7316893e-08 6.4636859e-08 5.4007715e-08 1.133061e-07 -484.46336 0 Loop time of 12.398 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.463317446 -484.463356196 -484.463356196 Force two-norm initial, final = 0.102644 1.16202e-10 Force max component initial, final = 0.090475 9.02679e-11 Final line search alpha, max atom move = 1 9.02679e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 90.84 Neigh | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.87 Comm | 0.32559 | 0.32559 | 0.32559 | 0.0 | 2.63 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.021874 | 0.021874 | 0.021874 | 0.0 | 0.18 Other | | 0.6804 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 595112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595112 -484.48586 -484.48586 -30.291945 121.62465 9.1378626 -221.63835 -484.48586 0 595200 -484.48598 -484.48598 -3.6146839 3.2376391 -4.7649805 -9.3167103 -484.48598 0 595300 -484.48599 -484.48599 -0.69460602 -4.1338786 0.26186488 1.7881957 -484.48599 0 595400 -484.48599 -484.48599 1.6626978 3.2794521 0.06140537 1.6472359 -484.48599 0 595500 -484.48599 -484.48599 -0.0018057953 0.14134701 -0.09625138 -0.050513019 -484.48599 0 595531 -484.48599 -484.48599 0.0072721467 0.021237281 0.0011666978 -0.00058753911 -484.48599 0 Loop time of 8.19857 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.485864518 -484.485987346 -484.485987346 Force two-norm initial, final = 0.21216 3.53739e-05 Force max component initial, final = 0.176577 1.69186e-05 Final line search alpha, max atom move = 1 1.69186e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3406 | 7.3406 | 7.3406 | 0.0 | 89.54 Neigh | 0.1486 | 0.1486 | 0.1486 | 0.0 | 1.81 Comm | 0.24347 | 0.24347 | 0.24347 | 0.0 | 2.97 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.4647 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 595531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595531 -484.53972 -484.53972 -112.1008 258.91634 -0.12181243 -595.09693 -484.53972 0 595600 -484.54035 -484.54035 -7.4242951 -15.919559 -57.400819 51.047493 -484.54035 0 595700 -484.54037 -484.54037 0.29489908 -1.4950214 3.0853861 -0.70566744 -484.54037 0 595800 -484.54037 -484.54037 1.1506712 2.3262606 1.2977675 -0.17201452 -484.54037 0 595900 -484.54037 -484.54037 0.069230597 -0.025782467 -0.25059099 0.48406525 -484.54037 0 596000 -484.54037 -484.54037 0.00043155154 -0.0010717444 -0.00083868426 0.0032050833 -484.54037 0 596004 -484.54037 -484.54037 -0.00017788246 -0.00047786838 0.00064323324 -0.00069901223 -484.54037 0 Loop time of 9.68327 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.539719373 -484.54037243 -484.54037243 Force two-norm initial, final = 0.538419 2.41104e-06 Force max component initial, final = 0.474096 5.56904e-07 Final line search alpha, max atom move = 1 5.56904e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3308 | 8.3308 | 8.3308 | 0.0 | 86.03 Neigh | 0.55899 | 0.55899 | 0.55899 | 0.0 | 5.77 Comm | 0.27766 | 0.27766 | 0.27766 | 0.0 | 2.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.5144 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 596004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596004 -484.62396 -484.62396 -194.49654 353.86207 -6.2692061 -931.0825 -484.62396 0 596100 -484.62551 -484.62551 48.498877 70.791611 63.91717 10.787851 -484.62551 0 596200 -484.62554 -484.62554 0.074064772 1.1062387 4.4693194 -5.3533638 -484.62554 0 596300 -484.62555 -484.62555 -0.067475535 1.3373647 -0.45729277 -1.0824986 -484.62555 0 596400 -484.62555 -484.62555 -0.10089114 -0.1184371 -0.077480085 -0.10675623 -484.62555 0 596439 -484.62555 -484.62555 0.0033566097 0.0034116877 0.0035031681 0.0031549732 -484.62555 0 Loop time of 9.10053 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 = -484.623955997 -484.625545104 -484.625545104 Force two-norm initial, final = 0.827003 7.00516e-06 Force max component initial, final = 0.741701 2.79035e-06 Final line search alpha, max atom move = 1 2.79035e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.625 | 7.625 | 7.625 | 0.0 | 83.79 Neigh | 0.73292 | 0.73292 | 0.73292 | 0.0 | 8.05 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 2.13 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.01 Other | | 0.5472 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 88 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 : 596439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596439 -484.73698 -484.73698 -255.42883 467.3291 -2.1871514 -1231.4284 -484.73698 0 596500 -484.7397 -484.7397 17.422194 14.73267 -26.889492 64.423405 -484.7397 0 596600 -484.73979 -484.73979 1.6103718 2.8404667 -7.6460048 9.6366536 -484.73979 0 596700 -484.7398 -484.7398 1.4142883 2.4210482 -2.3093037 4.1311204 -484.7398 0 596800 -484.7398 -484.7398 -0.521524 -0.36816577 -0.76751228 -0.42889395 -484.7398 0 596900 -484.7398 -484.7398 -0.14089459 0.02633939 -0.29159158 -0.1574316 -484.7398 0 597000 -484.7398 -484.7398 0.09473818 0.0050510416 0.26668475 0.012478752 -484.7398 0 597100 -484.7398 -484.7398 0.033615764 0.098090841 0.047023173 -0.044266723 -484.7398 0 597200 -484.7398 -484.7398 0.0011489602 0.000933164 0.0012735069 0.0012402097 -484.7398 0 597300 -484.7398 -484.7398 7.0852173e-06 6.3225273e-06 7.0411851e-06 7.8919395e-06 -484.7398 0 597400 -484.7398 -484.7398 8.5791759e-09 4.5106447e-09 -1.6699307e-08 3.792619e-08 -484.7398 0 597500 -484.7398 -484.7398 8.1287989e-09 3.0692496e-09 4.3062406e-09 1.7010906e-08 -484.7398 0 597519 -484.7398 -484.7398 -2.2146018e-09 -1.3943771e-09 -2.5824892e-09 -2.6669392e-09 -484.7398 0 Loop time of 21.2886 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.736976455 -484.739797564 -484.739797564 Force two-norm initial, final = 1.09372 4.24748e-12 Force max component initial, final = 0.980815 2.12434e-12 Final line search alpha, max atom move = 1 2.12434e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.957 | 18.957 | 18.957 | 0.0 | 89.05 Neigh | 0.53663 | 0.53663 | 0.53663 | 0.0 | 2.52 Comm | 0.54459 | 0.54459 | 0.54459 | 0.0 | 2.56 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.022977 | 0.022977 | 0.022977 | 0.0 | 0.11 Other | | 1.227 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 70 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 : 597519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597519 -484.87625 -484.87625 -301.02349 577.36236 6.8115754 -1487.2444 -484.87625 0 597600 -484.88035 -484.88035 -22.328829 -26.087765 -17.822282 -23.076439 -484.88035 0 597700 -484.88048 -484.88048 -0.93029556 -1.1324981 -0.63756956 -1.0208191 -484.88048 0 597800 -484.88049 -484.88049 1.4475165 1.8986203 0.33323635 2.110693 -484.88049 0 597900 -484.88049 -484.88049 0.037371165 -0.023543101 0.07602095 0.059635647 -484.88049 0 598000 -484.88049 -484.88049 0.00015892433 0.00047077215 0.000310656 -0.00030465516 -484.88049 0 598100 -484.88049 -484.88049 2.5766305e-06 1.5802846e-05 -1.7940285e-05 9.8673303e-06 -484.88049 0 598200 -484.88049 -484.88049 1.0157521e-06 5.2542587e-07 1.4159125e-06 1.105918e-06 -484.88049 0 598300 -484.88049 -484.88049 -2.563999e-08 -6.1103836e-08 3.6361133e-08 -5.2177266e-08 -484.88049 0 598343 -484.88049 -484.88049 7.3331661e-08 2.5673067e-08 1.3355865e-07 6.0763269e-08 -484.88049 0 Loop time of 16.4896 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.876246983 -484.880485577 -484.880485577 Force two-norm initial, final = 1.32522 1.23178e-10 Force max component initial, final = 1.18434 1.06341e-10 Final line search alpha, max atom move = 1 1.06341e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.342 | 14.342 | 14.342 | 0.0 | 86.98 Neigh | 0.73427 | 0.73427 | 0.73427 | 0.0 | 4.45 Comm | 0.44823 | 0.44823 | 0.44823 | 0.0 | 2.72 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.034469 | 0.034469 | 0.034469 | 0.0 | 0.21 Other | | 0.93 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 598343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598343 -485.03817 -485.03817 -349.59753 639.98442 19.882427 -1708.6594 -485.03817 0 598400 -485.04361 -485.04361 -86.367119 -96.801829 -57.233918 -105.06561 -485.04361 0 598500 -485.04387 -485.04387 -12.873141 -16.244583 -5.3355508 -17.039289 -485.04387 0 598600 -485.04387 -485.04387 -0.43775381 -0.26277435 -1.5152553 0.46476824 -485.04387 0 598700 -485.04388 -485.04388 0.81996473 -1.8924444 3.6037001 0.74863851 -485.04388 0 598800 -485.04388 -485.04388 0.67485583 1.0364124 0.7164841 0.27167097 -485.04388 0 598900 -485.04388 -485.04388 0.00082482958 -0.019420268 0.0065235473 0.015371209 -485.04388 0 599000 -485.04388 -485.04388 -0.00037260606 -4.4389631e-05 -0.00070942545 -0.00036400309 -485.04388 0 599100 -485.04388 -485.04388 3.0380949e-06 3.6000338e-05 2.1994161e-05 -4.8880214e-05 -485.04388 0 599187 -485.04388 -485.04388 -1.3415321e-08 -9.3386086e-09 -3.3038351e-08 2.1309957e-09 -485.04388 0 Loop time of 16.9298 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.038170528 -485.043875387 -485.043875387 Force two-norm initial, final = 1.51615 2.80612e-11 Force max component initial, final = 1.36035 2.62987e-11 Final line search alpha, max atom move = 1 2.62987e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 88.38 Neigh | 0.53116 | 0.53116 | 0.53116 | 0.0 | 3.14 Comm | 0.35257 | 0.35257 | 0.35257 | 0.0 | 2.08 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0019295 | 0.0019295 | 0.0019295 | 0.0 | 0.01 Other | | 1.081 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 599187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599187 -485.2181 -485.2181 -375.71571 699.36718 42.169901 -1868.6842 -485.2181 0 599200 -485.22341 -485.22341 -105.70844 220.8365 -293.0764 -244.88543 -485.22341 0 599300 -485.22498 -485.22498 -54.096046 29.275768 -143.46482 -48.099088 -485.22498 0 599400 -485.22502 -485.22502 0.11299978 -1.3724459 1.0733904 0.63805487 -485.22502 0 599500 -485.22502 -485.22502 1.1528333 0.63335984 1.1223691 1.7027709 -485.22502 0 599600 -485.22502 -485.22502 0.027920331 0.060616914 0.01545481 0.007689268 -485.22502 0 599700 -485.22502 -485.22502 0.00031421789 0.0009154499 0.0012475246 -0.0012203208 -485.22502 0 599800 -485.22502 -485.22502 -5.7622887e-07 -3.1666484e-06 5.6230392e-06 -4.1850774e-06 -485.22502 0 599900 -485.22502 -485.22502 9.6422458e-07 6.7829773e-07 1.1875365e-06 1.0268395e-06 -485.22502 0 600000 -485.22502 -485.22502 -7.0306053e-09 -2.0625311e-08 3.9449541e-09 -4.4114591e-09 -485.22502 0 600084 -485.22502 -485.22502 4.7494261e-09 6.0670112e-09 -1.4792616e-09 9.6605286e-09 -485.22502 0 Loop time of 17.9753 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.218103642 -485.225019668 -485.225019668 Force two-norm initial, final = 1.65827 1.12261e-11 Force max component initial, final = 1.48737 7.69048e-12 Final line search alpha, max atom move = 1 7.69048e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.521 | 15.521 | 15.521 | 0.0 | 86.35 Neigh | 0.82244 | 0.82244 | 0.82244 | 0.0 | 4.58 Comm | 0.45504 | 0.45504 | 0.45504 | 0.0 | 2.53 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.01 Other | | 1.174 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 94 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 : 600084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600084 -485.40888 -485.40888 -410.20332 643.78032 77.171395 -1951.5617 -485.40888 0 600100 -485.41506 -485.41506 -258.80098 -471.57505 109.80704 -414.63494 -485.41506 0 600200 -485.41653 -485.41653 -30.024642 -14.557467 -81.853294 6.3368339 -485.41653 0 600300 -485.41658 -485.41658 5.3404257 -2.2676825 9.2895836 8.9993759 -485.41658 0 600400 -485.41658 -485.41658 1.1069091 -0.43221146 -2.7384927 6.4914315 -485.41658 0 600500 -485.41658 -485.41658 -0.029365344 0.13215952 0.29542902 -0.51568457 -485.41658 0 600600 -485.41658 -485.41658 0.00079319566 0.0021143136 0.0025548625 -0.0022895891 -485.41658 0 600700 -485.41658 -485.41658 0.00033947331 0.0027455782 -0.0011289394 -0.00059821885 -485.41658 0 600800 -485.41658 -485.41658 5.2199777e-07 3.1693258e-06 -2.7147565e-06 1.1114241e-06 -485.41658 0 600900 -485.41658 -485.41658 9.190173e-09 -8.2587379e-08 1.0426737e-07 5.8905238e-09 -485.41658 0 600964 -485.41658 -485.41658 -2.3722966e-09 1.0869471e-09 -9.855832e-10 -7.2182538e-09 -485.41658 0 Loop time of 17.8241 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.408877216 -485.41657773 -485.41657773 Force two-norm initial, final = 1.71111 6.5245e-12 Force max component initial, final = 1.55291 5.74479e-12 Final line search alpha, max atom move = 1 5.74479e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.305 | 15.305 | 15.305 | 0.0 | 85.86 Neigh | 0.94669 | 0.94669 | 0.94669 | 0.0 | 5.31 Comm | 0.48407 | 0.48407 | 0.48407 | 0.0 | 2.72 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0020454 | 0.0020454 | 0.0020454 | 0.0 | 0.01 Other | | 1.086 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 600964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600964 -485.60112 -485.60112 -407.84677 574.17869 119.4374 -1917.1564 -485.60112 0 601000 -485.60809 -485.60809 73.428008 -51.232442 43.009203 228.50726 -485.60809 0 601100 -485.60881 -485.60881 -3.5197552 -0.1948514 -5.5862471 -4.7781671 -485.60881 0 601200 -485.60883 -485.60883 -3.6787181 -8.1988076 0.88025969 -3.7176065 -485.60883 0 601300 -485.60884 -485.60884 -0.61447184 0.91979538 -1.3320659 -1.431145 -485.60884 0 601400 -485.60884 -485.60884 -0.00049783191 0.011816649 -0.050343553 0.037033409 -485.60884 0 601500 -485.60884 -485.60884 -0.0042425051 -0.0063741514 -0.0066329543 0.00027959041 -485.60884 0 601600 -485.60884 -485.60884 -2.9098364e-05 -2.7069984e-05 -1.9268012e-05 -4.0957095e-05 -485.60884 0 601700 -485.60884 -485.60884 1.0244207e-08 8.2736196e-08 -2.1725599e-07 1.6525242e-07 -485.60884 0 601800 -485.60884 -485.60884 7.4188305e-08 8.1939068e-08 9.2661276e-08 4.7964572e-08 -485.60884 0 601874 -485.60884 -485.60884 6.5825334e-09 -1.3292592e-08 1.0797614e-08 2.2242578e-08 -485.60884 0 Loop time of 18.314 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.601121022 -485.608835641 -485.608835641 Force two-norm initial, final = 1.67135 2.41808e-11 Force max component initial, final = 1.5251 1.76974e-11 Final line search alpha, max atom move = 1 1.76974e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.996 | 15.996 | 15.996 | 0.0 | 87.34 Neigh | 0.80226 | 0.80226 | 0.80226 | 0.0 | 4.38 Comm | 0.40386 | 0.40386 | 0.40386 | 0.0 | 2.21 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.018421 | 0.018421 | 0.018421 | 0.0 | 0.10 Other | | 1.093 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 100 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 : 601874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601874 -485.78413 -485.78413 -389.2413 464.37975 175.59265 -1807.6963 -485.78413 0 601900 -485.79033 -485.79033 -69.868047 50.188675 -152.89669 -106.89613 -485.79033 0 602000 -485.79103 -485.79103 26.688003 65.422731 37.995099 -23.353821 -485.79103 0 602100 -485.79108 -485.79108 -5.2778527 1.7306665 -12.522769 -5.0414559 -485.79108 0 602200 -485.79108 -485.79108 -1.3588818 -2.8497417 -2.6685798 1.4416761 -485.79108 0 602300 -485.79108 -485.79108 -0.037144624 1.5067341 1.0457428 -2.6639107 -485.79108 0 602400 -485.79108 -485.79108 -0.0018390502 -0.025654508 0.013349853 0.0067875049 -485.79108 0 602497 -485.79108 -485.79108 -0.0036614726 -0.0068825001 0.00059474181 -0.0046966595 -485.79108 0 Loop time of 13.1175 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.784125963 -485.791079782 -485.791079782 Force two-norm initial, final = 1.56387 8.60259e-06 Force max component initial, final = 1.43763 5.47092e-06 Final line search alpha, max atom move = 1 5.47092e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 82.18 Neigh | 1.037 | 1.037 | 1.037 | 0.0 | 7.91 Comm | 0.3443 | 0.3443 | 0.3443 | 0.0 | 2.62 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 0.9543 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602497 -485.94588 -485.94588 -327.36616 335.47999 230.09924 -1547.6777 -485.94588 0 602500 -485.94865 -485.94865 -623.90328 -1873.2402 -420.14349 421.67384 -485.94865 0 602600 -485.95113 -485.95113 -12.674662 -7.1737481 -5.2970255 -25.553211 -485.95113 0 602700 -485.95118 -485.95118 -1.5959995 -3.3235179 0.18107623 -1.6455569 -485.95118 0 602800 -485.95119 -485.95119 -0.54933409 -4.1981879 0.29379506 2.2563906 -485.95119 0 602900 -485.95119 -485.95119 0.31786987 0.16998809 0.56037462 0.22324689 -485.95119 0 603000 -485.95119 -485.95119 -0.046627426 0.010782407 0.13178167 -0.28244636 -485.95119 0 603045 -485.95119 -485.95119 -0.036484231 -0.11880213 -0.0015257763 0.010875217 -485.95119 0 Loop time of 11.3556 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.945878401 -485.951186727 -485.951186727 Force two-norm initial, final = 1.33792 0.000114673 Force max component initial, final = 1.23053 9.44207e-05 Final line search alpha, max atom move = 1 9.44207e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6787 | 9.6787 | 9.6787 | 0.0 | 85.23 Neigh | 0.72251 | 0.72251 | 0.72251 | 0.0 | 6.36 Comm | 0.30195 | 0.30195 | 0.30195 | 0.0 | 2.66 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.01 Other | | 0.6509 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 603045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603045 -486.07409 -486.07409 -266.84752 101.98948 320.92574 -1223.4578 -486.07409 0 603100 -486.07726 -486.07726 36.707692 26.488856 70.13867 13.495552 -486.07726 0 603200 -486.07744 -486.07744 -2.0726159 -6.460727 -0.26187494 0.50475419 -486.07744 0 603300 -486.07744 -486.07744 -1.6294173 -2.7691111 -0.44026968 -1.6788711 -486.07744 0 603400 -486.07744 -486.07744 -0.71286329 -0.57812253 -0.66026468 -0.90020265 -486.07744 0 603402 -486.07744 -486.07744 -0.013008774 -0.11185864 -0.064229281 0.1370616 -486.07744 0 Loop time of 7.6753 on 1 procs for 357 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.074093054 -486.077439171 -486.077439171 Force two-norm initial, final = 1.06055 0.000191236 Force max component initial, final = 0.972541 0.000108969 Final line search alpha, max atom move = 1 0.000108969 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2866 | 6.2866 | 6.2866 | 0.0 | 81.91 Neigh | 0.77221 | 0.77221 | 0.77221 | 0.0 | 10.06 Comm | 0.24129 | 0.24129 | 0.24129 | 0.0 | 3.14 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.01 Other | | 0.3742 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 603402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603402 -486.1591 -486.1591 -183.69909 -133.228 386.38665 -804.25592 -486.1591 0 603500 -486.16058 -486.16058 12.879503 29.474984 -4.6527149 13.81624 -486.16058 0 603600 -486.1606 -486.1606 -0.16893077 -2.9474603 0.24100837 2.1996597 -486.1606 0 603700 -486.1606 -486.1606 0.47169968 -0.71707669 1.6122177 0.51995807 -486.1606 0 603800 -486.1606 -486.1606 -0.025794174 -0.31122406 0.34133687 -0.10749533 -486.1606 0 603900 -486.1606 -486.1606 -0.00058713473 0.0012026878 -0.0016028967 -0.0013611952 -486.1606 0 604000 -486.1606 -486.1606 -5.4295699e-05 -0.00011199979 2.0445979e-05 -7.1333287e-05 -486.1606 0 604100 -486.1606 -486.1606 -5.7989479e-08 5.5905004e-08 -1.168838e-07 -1.1298964e-07 -486.1606 0 604110 -486.1606 -486.1606 -2.1003954e-07 -1.0412871e-06 -5.2002077e-07 9.3118924e-07 -486.1606 0 Loop time of 14.0798 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 = -486.15910341 -486.160597373 -486.160597373 Force two-norm initial, final = 0.749603 1.31815e-09 Force max component initial, final = 0.639209 8.27531e-10 Final line search alpha, max atom move = 1 8.27531e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.229 | 12.229 | 12.229 | 0.0 | 86.85 Neigh | 0.54942 | 0.54942 | 0.54942 | 0.0 | 3.90 Comm | 0.27716 | 0.27716 | 0.27716 | 0.0 | 1.97 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 1.023 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 604110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604110 -486.19614 -486.19614 -88.077136 -343.39501 440.43641 -361.27281 -486.19614 0 604200 -486.19649 -486.19649 -4.6278425 1.7974264 -3.7203284 -11.960626 -486.19649 0 604300 -486.19649 -486.19649 0.14633995 -1.6735756 3.524177 -1.4115815 -486.19649 0 604400 -486.19649 -486.19649 0.009845925 -0.0505294 0.056223804 0.023843371 -486.19649 0 604500 -486.19649 -486.19649 -0.0050437873 0.0031347895 -0.025609149 0.0073429971 -486.19649 0 604600 -486.19649 -486.19649 -0.012422303 -0.02125594 -0.0029333193 -0.013077649 -486.19649 0 604700 -486.19649 -486.19649 -0.00010880529 -9.806531e-05 -0.00011139096 -0.0001169596 -486.19649 0 604800 -486.19649 -486.19649 -1.1717892e-08 -4.2723775e-08 -2.7275316e-08 3.4845413e-08 -486.19649 0 604900 -486.19649 -486.19649 -3.6677284e-07 -7.4464058e-07 -2.5194263e-07 -1.0373531e-07 -486.19649 0 605000 -486.19649 -486.19649 -1.0824012e-09 -1.7319556e-09 -4.5559015e-09 3.0406536e-09 -486.19649 0 605007 -486.19649 -486.19649 8.5637686e-10 3.4673838e-09 -2.4529712e-10 -6.5295612e-10 -486.19649 0 Loop time of 17.6264 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.196137789 -486.196492462 -486.196492462 Force two-norm initial, final = 0.53785 3.707e-12 Force max component initial, final = 0.350014 2.75574e-12 Final line search alpha, max atom move = 1 2.75574e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 89.16 Neigh | 0.39349 | 0.39349 | 0.39349 | 0.0 | 2.23 Comm | 0.45743 | 0.45743 | 0.45743 | 0.0 | 2.60 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.13 Other | | 1.037 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 605007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605007 -486.18629 -486.18629 26.497477 -554.78183 520.76558 113.50867 -486.18629 0 605100 -486.18644 -486.18644 -2.384275 -2.2685189 -1.432722 -3.451584 -486.18644 0 605200 -486.18644 -486.18644 0.478127 1.9983623 -3.0634678 2.4994865 -486.18644 0 605300 -486.18644 -486.18644 -1.1769872 -1.7031797 -0.37205857 -1.4557234 -486.18644 0 605400 -486.18644 -486.18644 0.10751631 0.13256518 0.33876912 -0.14878536 -486.18644 0 605500 -486.18644 -486.18644 -0.028884606 -0.0057858672 -0.039670902 -0.041197049 -486.18644 0 605600 -486.18644 -486.18644 -0.00011808965 -0.00060773064 -0.0002200225 0.00047348417 -486.18644 0 605700 -486.18644 -486.18644 -0.00022362083 -0.00020601585 0.00011505008 -0.00057989672 -486.18644 0 605800 -486.18644 -486.18644 9.2907489e-09 1.3015438e-08 1.1548359e-08 3.3084492e-09 -486.18644 0 605894 -486.18644 -486.18644 -7.2811818e-09 1.5468021e-09 -1.5698894e-08 -7.6914533e-09 -486.18644 0 Loop time of 17.191 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.186288473 -486.186442984 -486.186442984 Force two-norm initial, final = 0.612945 1.41269e-11 Force max component initial, final = 0.440862 1.24728e-11 Final line search alpha, max atom move = 1 1.24728e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.515 | 15.515 | 15.515 | 0.0 | 90.25 Neigh | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.93 Comm | 0.4707 | 0.4707 | 0.4707 | 0.0 | 2.74 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.01 Other | | 1.043 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 605894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605894 -486.13634 -486.13634 92.595931 -749.30795 551.13765 475.95809 -486.13634 0 605900 -486.13685 -486.13685 42.875481 53.2979 31.120105 44.208437 -486.13685 0 606000 -486.13704 -486.13704 -0.12263417 8.6032066 -2.981526 -5.9895831 -486.13704 0 606100 -486.13704 -486.13704 0.92638797 1.0734766 1.5056331 0.20005421 -486.13704 0 606200 -486.13704 -486.13704 0.24354896 -0.070162449 0.39240014 0.4084092 -486.13704 0 606300 -486.13704 -486.13704 0.31463888 0.21269016 0.1103617 0.62086478 -486.13704 0 606400 -486.13704 -486.13704 0.033021057 0.035664267 0.022447958 0.040950945 -486.13704 0 606500 -486.13704 -486.13704 0.0034631305 -0.0025769496 0.019875008 -0.0069086668 -486.13704 0 606600 -486.13704 -486.13704 -0.00031873957 -0.00037668771 -0.00012780311 -0.00045172788 -486.13704 0 606700 -486.13704 -486.13704 5.3000286e-08 -4.5629493e-07 6.1653064e-07 -1.2348552e-09 -486.13704 0 606800 -486.13704 -486.13704 3.1313654e-09 5.5759273e-09 -9.1525367e-10 4.7334227e-09 -486.13704 0 606834 -486.13704 -486.13704 6.4957206e-09 -1.2026133e-08 1.0026743e-08 2.1486551e-08 -486.13704 0 Loop time of 18.2241 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.136339327 -486.137037812 -486.137037812 Force two-norm initial, final = 0.841668 2.57353e-11 Force max component initial, final = 0.595453 1.70735e-11 Final line search alpha, max atom move = 1 1.70735e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 90.12 Neigh | 0.18383 | 0.18383 | 0.18383 | 0.0 | 1.01 Comm | 0.47146 | 0.47146 | 0.47146 | 0.0 | 2.59 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.038692 | 0.038692 | 0.038692 | 0.0 | 0.21 Other | | 1.105 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 606834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606834 -486.05662 -486.05662 168.94466 -845.70527 559.90153 792.63772 -486.05662 0 606900 -486.05815 -486.05815 24.948152 17.048333 10.677543 47.118581 -486.05815 0 607000 -486.05817 -486.05817 -0.41899336 -0.50037154 -1.1427886 0.38618004 -486.05817 0 607100 -486.05817 -486.05817 0.11647229 0.56435021 0.25238734 -0.46732067 -486.05817 0 607200 -486.05817 -486.05817 -0.0055689157 -0.026320615 -0.016710289 0.026324157 -486.05817 0 607300 -486.05817 -486.05817 -0.00114414 -0.010758924 -0.00021750008 0.0075440042 -486.05817 0 607400 -486.05817 -486.05817 -1.1428645e-05 -2.3822416e-05 -1.7271034e-05 6.8075139e-06 -486.05817 0 607500 -486.05817 -486.05817 -2.2878662e-06 -2.6087929e-06 -3.0424421e-06 -1.2123635e-06 -486.05817 0 607600 -486.05817 -486.05817 1.4738868e-07 2.2571776e-07 1.261411e-07 9.0307172e-08 -486.05817 0 607700 -486.05817 -486.05817 2.2890136e-09 9.8897967e-09 2.6243615e-09 -5.6471174e-09 -486.05817 0 607800 -486.05817 -486.05817 6.2742791e-09 8.0324358e-09 6.0892563e-09 4.7011451e-09 -486.05817 0 607801 -486.05817 -486.05817 1.6741918e-10 1.6821972e-09 -5.8611031e-10 -5.9382939e-10 -486.05817 0 Loop time of 18.9918 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.056618219 -486.058173255 -486.058173255 Force two-norm initial, final = 1.04551 3.97301e-12 Force max component initial, final = 0.672093 1.33746e-12 Final line search alpha, max atom move = 1 1.33746e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.992 | 16.992 | 16.992 | 0.0 | 89.47 Neigh | 0.36572 | 0.36572 | 0.36572 | 0.0 | 1.93 Comm | 0.3218 | 0.3218 | 0.3218 | 0.0 | 1.69 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.12 Other | | 1.289 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 607801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607801 -485.95952 -485.95952 204.49476 -889.97644 530.88655 972.57416 -485.95952 0 607900 -485.96168 -485.96168 2.9136271 2.5108436 3.7065033 2.5235343 -485.96168 0 608000 -485.96169 -485.96169 -0.5897979 0.031247949 -0.93192758 -0.86871405 -485.96169 0 608100 -485.96169 -485.96169 0.16384285 0.41431261 -0.099163571 0.17637952 -485.96169 0 608200 -485.96169 -485.96169 -0.0014334296 -0.00036777476 0.0021701461 -0.0061026603 -485.96169 0 608271 -485.96169 -485.96169 -0.00053518878 -0.0010786303 -0.0018797752 0.0013528392 -485.96169 0 Loop time of 9.55731 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.95952116 -485.961690081 -485.961690081 Force two-norm initial, final = 1.15977 2.72092e-06 Force max component initial, final = 0.772997 1.49389e-06 Final line search alpha, max atom move = 1 1.49389e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3091 | 8.3091 | 8.3091 | 0.0 | 86.94 Neigh | 0.4636 | 0.4636 | 0.4636 | 0.0 | 4.85 Comm | 0.18593 | 0.18593 | 0.18593 | 0.0 | 1.95 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.01 Other | | 0.5975 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 608271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608271 -485.8566 -485.8566 232.34777 -853.68486 489.47929 1061.2489 -485.8566 0 608300 -485.85886 -485.85886 -21.749517 -72.379657 -1.0818497 8.2129569 -485.85886 0 608400 -485.85902 -485.85902 1.8546098 1.928283 7.0068194 -3.3712731 -485.85902 0 608500 -485.85902 -485.85902 0.43275905 0.44430613 0.33150449 0.52246655 -485.85902 0 608600 -485.85902 -485.85902 0.010799629 -0.02463073 0.0094923761 0.047537241 -485.85902 0 608700 -485.85902 -485.85902 0.00045047546 0.00055039805 0.00034919363 0.00045183472 -485.85902 0 608800 -485.85902 -485.85902 1.5802879e-07 2.1815461e-07 1.6881881e-07 8.7112953e-08 -485.85902 0 608840 -485.85902 -485.85902 -7.0624285e-09 -4.8360518e-08 3.7859987e-09 2.3387234e-08 -485.85902 0 Loop time of 11.4597 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.856601906 -485.859022093 -485.859022093 Force two-norm initial, final = 1.18405 4.59055e-11 Force max component initial, final = 0.843576 3.84587e-11 Final line search alpha, max atom move = 1 3.84587e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7148 | 9.7148 | 9.7148 | 0.0 | 84.77 Neigh | 0.5713 | 0.5713 | 0.5713 | 0.0 | 4.99 Comm | 0.41842 | 0.41842 | 0.41842 | 0.0 | 3.65 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.01 Other | | 0.7536 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 65 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 : 608840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608840 -485.75802 -485.75802 213.69245 -784.66652 421.00255 1004.7413 -485.75802 0 608900 -485.76016 -485.76016 1.8267674 1.100708 4.2807063 0.098887871 -485.76016 0 609000 -485.76019 -485.76019 2.7126456 10.580372 -2.2001561 -0.24227896 -485.76019 0 609100 -485.76019 -485.76019 2.3673951 2.0522134 3.8561796 1.1937923 -485.76019 0 609200 -485.76019 -485.76019 0.021210318 -0.0058062518 0.043409856 0.026027351 -485.76019 0 609300 -485.76019 -485.76019 0.00024609263 0.00026571655 0.00022361823 0.00024894312 -485.76019 0 609343 -485.76019 -485.76019 -4.7736713e-06 9.9693534e-07 4.1693609e-05 -5.7011558e-05 -485.76019 0 Loop time of 9.98447 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 = -485.758024752 -485.76019338 -485.76019338 Force two-norm initial, final = 1.10058 7.48696e-08 Force max component initial, final = 0.798769 4.5319e-08 Final line search alpha, max atom move = 1 4.5319e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7807 | 8.7807 | 8.7807 | 0.0 | 87.94 Neigh | 0.43666 | 0.43666 | 0.43666 | 0.0 | 4.37 Comm | 0.22284 | 0.22284 | 0.22284 | 0.0 | 2.23 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.5429 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 609343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609343 -485.67158 -485.67158 193.60524 -657.43891 345.5566 892.69804 -485.67158 0 609400 -485.67322 -485.67322 -46.980895 -67.713494 -70.49509 -2.7341018 -485.67322 0 609500 -485.67326 -485.67326 2.7349542 -3.2489307 8.4566155 2.9971778 -485.67326 0 609600 -485.67326 -485.67326 0.18246909 0.41718113 0.83060643 -0.70038029 -485.67326 0 609700 -485.67326 -485.67326 0.0019545649 0.014354199 -0.012526607 0.0040361028 -485.67326 0 609800 -485.67326 -485.67326 0.00023987978 -0.00026062569 4.4636239e-05 0.00093562878 -485.67326 0 609870 -485.67326 -485.67326 2.4314206e-05 4.8992475e-05 8.2344251e-06 1.5715718e-05 -485.67326 0 Loop time of 10.5976 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.671584189 -485.673261321 -485.673261321 Force two-norm initial, final = 0.952849 7.33682e-08 Force max component initial, final = 0.709786 3.89674e-08 Final line search alpha, max atom move = 1 3.89674e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1925 | 9.1925 | 9.1925 | 0.0 | 86.74 Neigh | 0.34232 | 0.34232 | 0.34232 | 0.0 | 3.23 Comm | 0.35731 | 0.35731 | 0.35731 | 0.0 | 3.37 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.01 Other | | 0.704 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 609870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609870 -485.60353 -485.60353 142.26525 -518.09329 251.58236 693.30668 -485.60353 0 609900 -485.60448 -485.60448 -22.577629 -78.359756 -14.468579 25.095448 -485.60448 0 610000 -485.60455 -485.60455 0.64695458 3.1621878 -3.8667904 2.6454663 -485.60455 0 610100 -485.60455 -485.60455 0.943899 0.057251696 1.9456928 0.82875248 -485.60455 0 610200 -485.60455 -485.60455 -0.14716503 -0.32773656 0.06271897 -0.1764775 -485.60455 0 610300 -485.60455 -485.60455 -0.0032226493 -0.0024942949 0.01934937 -0.026523023 -485.60455 0 610400 -485.60455 -485.60455 -6.2671542e-05 0.00013343076 3.4929703e-05 -0.00035637509 -485.60455 0 610500 -485.60455 -485.60455 -6.8474351e-06 -9.9139704e-06 -8.6352203e-06 -1.9931145e-06 -485.60455 0 610600 -485.60455 -485.60455 -3.3915945e-08 -2.6579307e-07 1.7303618e-07 -8.9909518e-09 -485.60455 0 610674 -485.60455 -485.60455 -5.1099159e-08 -5.1904719e-08 -5.8269106e-08 -4.3123651e-08 -485.60455 0 Loop time of 15.8655 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.603531838 -485.604548388 -485.604548388 Force two-norm initial, final = 0.74028 7.32713e-11 Force max component initial, final = 0.551318 4.63355e-11 Final line search alpha, max atom move = 1 4.63355e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.872 | 13.872 | 13.872 | 0.0 | 87.43 Neigh | 0.56467 | 0.56467 | 0.56467 | 0.0 | 3.56 Comm | 0.4809 | 0.4809 | 0.4809 | 0.0 | 3.03 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.01 Other | | 0.9457 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 610674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610674 -485.55789 -485.55789 121.88604 -308.7828 181.69639 492.74453 -485.55789 0 610700 -485.55834 -485.55834 -32.893469 -54.981935 -15.197403 -28.501067 -485.55834 0 610800 -485.55838 -485.55838 -2.8255125 -10.544195 3.0878568 -1.0201993 -485.55838 0 610900 -485.55838 -485.55838 0.15769437 1.0622407 -1.6073717 1.0182141 -485.55838 0 611000 -485.55838 -485.55838 -0.57324943 -0.71981116 -0.33369353 -0.6662436 -485.55838 0 611100 -485.55838 -485.55838 -0.019720589 0.0042141806 -0.044775755 -0.018600193 -485.55838 0 611200 -485.55838 -485.55838 -0.0042012599 0.030225425 -0.053529551 0.010700346 -485.55838 0 611300 -485.55838 -485.55838 -0.00041342373 0.0019515216 -0.00023713816 -0.0029546546 -485.55838 0 611347 -485.55838 -485.55838 0.0076263689 0.012682641 0.0089741491 0.0012223163 -485.55838 0 Loop time of 13.1451 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.557894759 -485.558376836 -485.558376836 Force two-norm initial, final = 0.500609 1.31266e-05 Force max component initial, final = 0.391866 1.00879e-05 Final line search alpha, max atom move = 1 1.00879e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 88.25 Neigh | 0.27226 | 0.27226 | 0.27226 | 0.0 | 2.07 Comm | 0.37918 | 0.37918 | 0.37918 | 0.0 | 2.88 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.01 Other | | 0.8907 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 611347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611347 -485.53732 -485.53732 62.751063 -125.88625 93.095454 221.04399 -485.53732 0 611400 -485.53742 -485.53742 3.5627352 1.8186834 7.6569235 1.2125988 -485.53742 0 611500 -485.53743 -485.53743 -0.10377594 1.2506142 -1.5389473 -0.022994639 -485.53743 0 611600 -485.53743 -485.53743 0.074755194 0.19501131 0.49658271 -0.46732843 -485.53743 0 611700 -485.53743 -485.53743 0.06473376 -0.26979763 -0.76502881 1.2290277 -485.53743 0 611800 -485.53743 -485.53743 -0.017442649 0.049873698 0.050680336 -0.15288198 -485.53743 0 611900 -485.53743 -485.53743 -0.0023859263 -0.0016611073 -0.00245335 -0.0030433217 -485.53743 0 611955 -485.53743 -485.53743 0.0002434349 0.00032829454 3.8473945e-05 0.00036353621 -485.53743 0 Loop time of 11.7176 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.537320425 -485.537430132 -485.537430132 Force two-norm initial, final = 0.223687 3.99472e-07 Force max component initial, final = 0.175803 2.89129e-07 Final line search alpha, max atom move = 1 2.89129e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 87.69 Neigh | 0.13608 | 0.13608 | 0.13608 | 0.0 | 1.16 Comm | 0.32314 | 0.32314 | 0.32314 | 0.0 | 2.76 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.042116 | 0.042116 | 0.042116 | 0.0 | 0.36 Other | | 0.9408 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 611955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611955 -485.54239 -485.54239 -8.9314013 42.730595 -17.533618 -51.991181 -485.54239 0 612000 -485.5424 -485.5424 -1.5755574 2.2851456 -3.3621253 -3.6496927 -485.5424 0 612100 -485.54241 -485.54241 4.3875025 5.8687085 2.5386612 4.7551377 -485.54241 0 612200 -485.54241 -485.54241 0.016958713 -0.034234414 0.13342238 -0.048311826 -485.54241 0 612300 -485.54241 -485.54241 0.036579067 0.046582341 -0.0033556039 0.066510465 -485.54241 0 612400 -485.54241 -485.54241 -0.00036040407 -0.00036465366 -0.00038582468 -0.00033073386 -485.54241 0 612426 -485.54241 -485.54241 -2.1538507e-05 -0.00014199361 -0.00014265828 0.00022003636 -485.54241 0 Loop time of 9.05966 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.542389371 -485.542406532 -485.542406532 Force two-norm initial, final = 0.0604266 2.3791e-07 Force max component initial, final = 0.0413518 1.7501e-07 Final line search alpha, max atom move = 1 1.7501e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0813 | 8.0813 | 8.0813 | 0.0 | 89.20 Neigh | 0.12096 | 0.12096 | 0.12096 | 0.0 | 1.34 Comm | 0.21341 | 0.21341 | 0.21341 | 0.0 | 2.36 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.01 Other | | 0.6427 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612426 -485.5729 -485.5729 -67.629944 223.63807 -132.83766 -293.69025 -485.5729 0 612500 -485.5731 -485.5731 2.3875593 0.17070783 3.904249 3.087721 -485.5731 0 612600 -485.57311 -485.57311 0.42131761 1.7201095 -0.25857788 -0.19757876 -485.57311 0 612700 -485.57311 -485.57311 0.38158351 0.3048194 0.68198567 0.15794547 -485.57311 0 612800 -485.57311 -485.57311 -0.018160292 -0.0074192507 -0.092979938 0.045918311 -485.57311 0 612900 -485.57311 -485.57311 -0.00019885802 0.0028890199 -0.0041546429 0.00066904893 -485.57311 0 613000 -485.57311 -485.57311 -8.5375983e-07 -1.2251645e-06 -3.9546316e-06 2.6185167e-06 -485.57311 0 613100 -485.57311 -485.57311 -3.6871422e-07 -3.6706615e-07 -1.1856122e-06 4.4653574e-07 -485.57311 0 613200 -485.57311 -485.57311 -2.0244042e-08 -1.529844e-08 2.1317145e-08 -6.675083e-08 -485.57311 0 613300 -485.57311 -485.57311 6.5821682e-09 1.9360934e-08 -6.9110446e-10 1.076675e-09 -485.57311 0 613344 -485.57311 -485.57311 -4.3026084e-09 -7.8344924e-09 5.7336211e-09 -1.0806954e-08 -485.57311 0 Loop time of 17.6636 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.572895803 -485.573105305 -485.573105305 Force two-norm initial, final = 0.32342 1.4043e-11 Force max component initial, final = 0.233589 8.59561e-12 Final line search alpha, max atom move = 1 8.59561e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.274 | 16.274 | 16.274 | 0.0 | 92.13 Neigh | 0.16456 | 0.16456 | 0.16456 | 0.0 | 0.93 Comm | 0.23225 | 0.23225 | 0.23225 | 0.0 | 1.31 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.01 Other | | 0.9905 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 613344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613344 -485.62727 -485.62727 -122.37432 388.17687 -197.84662 -557.45321 -485.62727 0 613400 -485.62791 -485.62791 17.754392 36.956133 5.3566467 10.950396 -485.62791 0 613500 -485.62793 -485.62793 -3.5228441 -5.6934565 -2.1994492 -2.6756265 -485.62793 0 613600 -485.62793 -485.62793 0.012854635 -0.10340028 0.015148432 0.12681576 -485.62793 0 613700 -485.62793 -485.62793 0.0067382275 0.0067740261 0.0068317952 0.0066088611 -485.62793 0 613771 -485.62793 -485.62793 -1.6891568e-05 -1.4576307e-05 -1.3325209e-05 -2.2773187e-05 -485.62793 0 Loop time of 8.49716 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.627267471 -485.627934319 -485.627934319 Force two-norm initial, final = 0.581729 6.1366e-08 Force max component initial, final = 0.443356 1.8113e-08 Final line search alpha, max atom move = 1 1.8113e-08 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4631 | 7.4631 | 7.4631 | 0.0 | 87.83 Neigh | 0.32784 | 0.32784 | 0.32784 | 0.0 | 3.86 Comm | 0.18872 | 0.18872 | 0.18872 | 0.0 | 2.22 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.01 Other | | 0.5163 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613771 -485.70244 -485.70244 -133.03006 580.79704 -267.67961 -712.20761 -485.70244 0 613800 -485.70355 -485.70355 63.783154 75.436215 69.746061 46.167186 -485.70355 0 613900 -485.70363 -485.70363 -4.0556548 -0.15181193 0.055122581 -12.070275 -485.70363 0 614000 -485.70364 -485.70364 -0.80435255 -0.87896291 0.28887139 -1.8229661 -485.70364 0 614100 -485.70364 -485.70364 0.16663692 0.04690419 0.22326128 0.22974528 -485.70364 0 614200 -485.70364 -485.70364 -0.00024865257 -0.0026849228 -0.0033007505 0.0052397155 -485.70364 0 614300 -485.70364 -485.70364 -1.7755493e-07 1.0136528e-06 -1.3307369e-06 -2.1558072e-07 -485.70364 0 614400 -485.70364 -485.70364 9.5404305e-09 2.8097167e-08 -4.7093292e-09 5.2334538e-09 -485.70364 0 614500 -485.70364 -485.70364 -2.8755723e-09 -7.6661048e-09 3.9100613e-09 -4.8706733e-09 -485.70364 0 614522 -485.70364 -485.70364 -9.4512068e-10 1.3637531e-09 -4.6274328e-09 4.2831769e-10 -485.70364 0 Loop time of 14.6223 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 = -485.702442569 -485.703637552 -485.703637552 Force two-norm initial, final = 0.786905 5.26879e-12 Force max component initial, final = 0.566391 3.68009e-12 Final line search alpha, max atom move = 1 3.68009e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 88.72 Neigh | 0.32258 | 0.32258 | 0.32258 | 0.0 | 2.21 Comm | 0.35691 | 0.35691 | 0.35691 | 0.0 | 2.44 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.01 Other | | 0.9672 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 614522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614522 -485.79368 -485.79368 -198.52214 676.51839 -359.16825 -912.91657 -485.79368 0 614600 -485.79545 -485.79545 -12.015331 8.6204418 -56.274358 11.607924 -485.79545 0 614700 -485.79551 -485.79551 -5.5748895 -14.737603 2.9257102 -4.9127758 -485.79551 0 614800 -485.79551 -485.79551 -0.40503377 0.22709349 -0.93402118 -0.50817361 -485.79551 0 614900 -485.79551 -485.79551 -0.090162509 -0.10837066 -0.07145789 -0.090658978 -485.79551 0 614958 -485.79551 -485.79551 -0.030189419 -0.064737019 -0.010458572 -0.015372665 -485.79551 0 Loop time of 9.14464 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.793675718 -485.79551162 -485.79551162 Force two-norm initial, final = 0.977921 5.70552e-05 Force max component initial, final = 0.725943 5.14595e-05 Final line search alpha, max atom move = 1 5.14595e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.513 | 7.513 | 7.513 | 0.0 | 82.16 Neigh | 0.83269 | 0.83269 | 0.83269 | 0.0 | 9.11 Comm | 0.29708 | 0.29708 | 0.29708 | 0.0 | 3.25 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.5007 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 614958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614958 -485.89424 -485.89424 -207.88341 778.2727 -413.84322 -988.07971 -485.89424 0 615000 -485.89634 -485.89634 3.708872 5.8126483 0.49979898 4.8141689 -485.89634 0 615100 -485.89647 -485.89647 -1.2814691 8.0594954 -3.6150245 -8.2888783 -485.89647 0 615200 -485.89648 -485.89648 0.21062026 0.59058097 -0.038271978 0.079551781 -485.89648 0 615300 -485.89648 -485.89648 0.25697374 0.36815825 -0.9410704 1.3438334 -485.89648 0 615400 -485.89648 -485.89648 -0.048897973 -0.059431287 0.010654448 -0.097917079 -485.89648 0 615500 -485.89648 -485.89648 -0.0010933911 -0.00049810117 -0.00049274619 -0.0022893259 -485.89648 0 615600 -485.89648 -485.89648 -5.242762e-05 -1.3611675e-05 -3.3091395e-05 -0.00011057979 -485.89648 0 615700 -485.89648 -485.89648 7.4064057e-08 8.093862e-07 -1.4868873e-06 8.9969332e-07 -485.89648 0 615800 -485.89648 -485.89648 1.7742781e-08 2.9186925e-08 1.6384757e-08 7.6566609e-09 -485.89648 0 615811 -485.89648 -485.89648 -1.3389492e-07 -1.9451662e-07 -1.4524906e-07 -6.1919086e-08 -485.89648 0 Loop time of 16.6669 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.894244168 -485.896475215 -485.896475215 Force two-norm initial, final = 1.08534 1.99911e-10 Force max component initial, final = 0.785614 1.54593e-10 Final line search alpha, max atom move = 1 1.54593e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.551 | 14.551 | 14.551 | 0.0 | 87.30 Neigh | 0.52222 | 0.52222 | 0.52222 | 0.0 | 3.13 Comm | 0.32939 | 0.32939 | 0.32939 | 0.0 | 1.98 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.13 Other | | 1.242 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 615811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615811 -485.99538 -485.99538 -215.2476 842.85633 -498.16729 -990.43184 -485.99538 0 615900 -485.99763 -485.99763 0.35692313 -3.7058998 -4.1950581 8.9717272 -485.99763 0 616000 -485.99766 -485.99766 0.018142534 -1.2580325 1.3812842 -0.068824095 -485.99766 0 616100 -485.99766 -485.99766 -0.0027472828 -0.63753019 -0.020594607 0.64988295 -485.99766 0 616200 -485.99766 -485.99766 0.074726211 -0.44921921 0.6506529 0.022744943 -485.99766 0 616300 -485.99766 -485.99766 0.00065663071 -0.00094018172 -0.00030161786 0.0032116917 -485.99766 0 616400 -485.99766 -485.99766 1.3572458e-05 -0.00035762945 0.0003902688 8.0780264e-06 -485.99766 0 616500 -485.99766 -485.99766 1.6478639e-06 2.839987e-05 1.7594523e-05 -4.1050802e-05 -485.99766 0 616600 -485.99766 -485.99766 2.7366897e-08 -3.9891907e-08 3.7099105e-08 8.4893492e-08 -485.99766 0 616619 -485.99766 -485.99766 -4.1223346e-10 1.6160862e-10 -1.3503317e-08 1.2105008e-08 -485.99766 0 Loop time of 15.9164 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.995375485 -485.997664099 -485.997664099 Force two-norm initial, final = 1.13824 1.4925e-11 Force max component initial, final = 0.787378 1.07357e-11 Final line search alpha, max atom move = 1 1.07357e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.837 | 13.837 | 13.837 | 0.0 | 86.94 Neigh | 0.51359 | 0.51359 | 0.51359 | 0.0 | 3.23 Comm | 0.44533 | 0.44533 | 0.44533 | 0.0 | 2.80 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0017409 | 0.0017409 | 0.0017409 | 0.0 | 0.01 Other | | 1.118 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 616619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616619 -486.08645 -486.08645 -217.3293 815.131 -539.24119 -927.87771 -486.08645 0 616700 -486.08837 -486.08837 -14.677489 -2.5160783 -12.661324 -28.855064 -486.08837 0 616800 -486.0884 -486.0884 -0.75333293 0.17929528 -0.11070661 -2.3285875 -486.0884 0 616900 -486.0884 -486.0884 -0.44372653 2.4896026 -1.7734838 -2.0472984 -486.0884 0 617000 -486.0884 -486.0884 0.036907958 0.037426886 0.020735941 0.052561048 -486.0884 0 617067 -486.0884 -486.0884 -0.0016410981 0.0058647179 -0.0017290643 -0.009058948 -486.0884 0 Loop time of 8.95756 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 = -486.086446502 -486.088402698 -486.088402698 Force two-norm initial, final = 1.09747 8.91879e-06 Force max component initial, final = 0.737548 7.20156e-06 Final line search alpha, max atom move = 1 7.20156e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8151 | 7.8151 | 7.8151 | 0.0 | 87.25 Neigh | 0.45953 | 0.45953 | 0.45953 | 0.0 | 5.13 Comm | 0.25614 | 0.25614 | 0.25614 | 0.0 | 2.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.01 Other | | 0.4256 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 617067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617067 -486.15542 -486.15542 -146.1122 776.32015 -549.70874 -664.948 -486.15542 0 617100 -486.1565 -486.1565 21.445913 52.119679 11.684556 0.53350493 -486.1565 0 617200 -486.15658 -486.15658 -3.7670275 -4.9883112 2.9247126 -9.2374838 -486.15658 0 617300 -486.15658 -486.15658 -1.5481288 -1.3936044 -1.8871391 -1.3636429 -486.15658 0 617400 -486.15658 -486.15658 0.047317635 0.083221729 0.38858542 -0.32985424 -486.15658 0 617500 -486.15658 -486.15658 0.15146234 0.31015957 0.050806716 0.093420743 -486.15658 0 617600 -486.15658 -486.15658 -0.00086213587 0.0022516828 0.0013337973 -0.0061718878 -486.15658 0 617700 -486.15658 -486.15658 -6.3023191e-05 -3.9705587e-05 -5.553692e-05 -9.3827067e-05 -486.15658 0 617731 -486.15658 -486.15658 -7.9718285e-05 -0.00020666587 -6.7632842e-05 3.5143853e-05 -486.15658 0 Loop time of 13.0483 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.155422894 -486.156584821 -486.156584821 Force two-norm initial, final = 0.939978 1.75795e-07 Force max component initial, final = 0.616999 1.64184e-07 Final line search alpha, max atom move = 1 1.64184e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 88.90 Neigh | 0.3555 | 0.3555 | 0.3555 | 0.0 | 2.72 Comm | 0.37478 | 0.37478 | 0.37478 | 0.0 | 2.87 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.17 Other | | 0.6954 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 617731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617731 -486.1906 -486.1906 -89.400802 644.28661 -543.91437 -368.57464 -486.1906 0 617800 -486.19101 -486.19101 -9.9667756 -14.93977 7.6806422 -22.641199 -486.19101 0 617900 -486.19102 -486.19102 0.81635834 0.94778131 -1.2221623 2.723456 -486.19102 0 618000 -486.19102 -486.19102 1.3196049 3.5317262 0.59878532 -0.17169694 -486.19102 0 618100 -486.19102 -486.19102 -0.072425513 -0.081676805 0.0030130823 -0.13861281 -486.19102 0 618200 -486.19102 -486.19102 -0.11235886 0.025627925 -0.12348006 -0.23922446 -486.19102 0 618300 -486.19102 -486.19102 0.0016713007 0.0030699513 0.0013021657 0.00064178521 -486.19102 0 618318 -486.19102 -486.19102 -0.0034745368 -0.013762446 0.0038470256 -0.00050818977 -486.19102 0 Loop time of 11.6591 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.190600527 -486.191024697 -486.191024697 Force two-norm initial, final = 0.737694 1.15053e-05 Force max component initial, final = 0.512016 1.09335e-05 Final line search alpha, max atom move = 1 1.09335e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.155 | 10.155 | 10.155 | 0.0 | 87.10 Neigh | 0.52573 | 0.52573 | 0.52573 | 0.0 | 4.51 Comm | 0.2108 | 0.2108 | 0.2108 | 0.0 | 1.81 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.01 Other | | 0.7656 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 618318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618318 -486.1827 -486.1827 38.474017 497.78502 -469.20951 86.846535 -486.1827 0 618400 -486.18283 -486.18283 -2.5271287 -1.1161953 -0.75584085 -5.70935 -486.18283 0 618500 -486.18283 -486.18283 2.5233302 -0.33538039 4.1042401 3.801131 -486.18283 0 618600 -486.18283 -486.18283 0.65551542 0.34510748 0.42855239 1.1928864 -486.18283 0 618700 -486.18283 -486.18283 -0.17823285 0.55769573 -0.73501282 -0.35738146 -486.18283 0 618754 -486.18283 -486.18283 0.0037265844 0.0022663015 0.0025444711 0.0063689806 -486.18283 0 Loop time of 8.37263 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.182701108 -486.182830204 -486.182830204 Force two-norm initial, final = 0.549523 1.25245e-05 Force max component initial, final = 0.395571 5.0612e-06 Final line search alpha, max atom move = 1 5.0612e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.647 | 7.647 | 7.647 | 0.0 | 91.33 Neigh | 0.054331 | 0.054331 | 0.054331 | 0.0 | 0.65 Comm | 0.17809 | 0.17809 | 0.17809 | 0.0 | 2.13 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.4921 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 618754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618754 -486.1268 -486.1268 119.95155 262.05341 -434.13826 531.9395 -486.1268 0 618800 -486.12749 -486.12749 -4.7183303 5.0764823 -14.898032 -4.333441 -486.12749 0 618900 -486.12752 -486.12752 0.039275899 2.0305178 -0.78343136 -1.1292588 -486.12752 0 619000 -486.12752 -486.12752 -0.079549757 -0.11984093 -0.20817032 0.089361973 -486.12752 0 619100 -486.12752 -486.12752 0.29512051 0.5728027 0.011658548 0.30090027 -486.12752 0 619200 -486.12752 -486.12752 0.018086699 0.016885337 0.02727861 0.010096151 -486.12752 0 619300 -486.12752 -486.12752 3.4439308e-06 -9.6167013e-05 0.00017375041 -6.7251605e-05 -486.12752 0 619400 -486.12752 -486.12752 4.9523085e-09 1.2853277e-07 -1.0692017e-08 -1.0298383e-07 -486.12752 0 619500 -486.12752 -486.12752 -8.0612396e-09 -3.4110518e-08 1.9733269e-08 -9.8064697e-09 -486.12752 0 619513 -486.12752 -486.12752 -3.7560449e-11 6.5608226e-10 9.1423546e-10 -1.6829991e-09 -486.12752 0 Loop time of 14.6227 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.126802154 -486.127516505 -486.127516505 Force two-norm initial, final = 0.603545 3.23426e-12 Force max component initial, final = 0.422721 1.33735e-12 Final line search alpha, max atom move = 1 1.33735e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 88.26 Neigh | 0.24436 | 0.24436 | 0.24436 | 0.0 | 1.67 Comm | 0.43787 | 0.43787 | 0.43787 | 0.0 | 2.99 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.01 Other | | 1.032 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 619513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619513 -486.02394 -486.02394 221.83207 37.953893 -385.01574 1012.558 -486.02394 0 619600 -486.02619 -486.02619 -9.5183131 -2.2006069 -12.107873 -14.24646 -486.02619 0 619700 -486.0262 -486.0262 -0.81108042 0.69900247 -1.3265335 -1.8057102 -486.0262 0 619800 -486.0262 -486.0262 -1.0888341 0.27254561 -2.2319288 -1.3071192 -486.0262 0 619900 -486.0262 -486.0262 0.7119933 1.2177927 -1.5263509 2.4445381 -486.0262 0 620000 -486.0262 -486.0262 -0.040427651 -0.45880787 -0.079648971 0.41717388 -486.0262 0 620100 -486.0262 -486.0262 0.00012727614 -0.0010026452 0.0088984658 -0.0075139921 -486.0262 0 620129 -486.0262 -486.0262 0.00057017664 0.0021049571 -0.0041070902 0.0037126631 -486.0262 0 Loop time of 12.2408 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.023941689 -486.026197633 -486.026197633 Force two-norm initial, final = 0.905035 8.51434e-06 Force max component initial, final = 0.804713 3.26482e-06 Final line search alpha, max atom move = 1 3.26482e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.755 | 10.755 | 10.755 | 0.0 | 87.86 Neigh | 0.43727 | 0.43727 | 0.43727 | 0.0 | 3.57 Comm | 0.34873 | 0.34873 | 0.34873 | 0.0 | 2.85 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.01 Other | | 0.6982 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 620129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620129 -485.8812 -485.8812 323.98267 -196.76787 -291.59918 1460.315 -485.8812 0 620200 -485.88552 -485.88552 128.4767 139.86751 97.089811 148.47278 -485.88552 0 620300 -485.88561 -485.88561 0.76217161 -0.58612127 5.387462 -2.5148259 -485.88561 0 620400 -485.88562 -485.88562 0.84790305 0.0063324715 1.0253594 1.5120173 -485.88562 0 620500 -485.88562 -485.88562 2.0149529 3.4732861 2.6804001 -0.10882754 -485.88562 0 620600 -485.88562 -485.88562 0.066128932 0.28326434 -0.058977225 -0.02590032 -485.88562 0 620700 -485.88562 -485.88562 -0.033520763 -0.021160774 -0.041830493 -0.037571024 -485.88562 0 620787 -485.88562 -485.88562 -0.0025694939 -0.0052893839 -0.0074641234 0.0050450257 -485.88562 0 Loop time of 13.2147 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.881204913 -485.885615455 -485.885615455 Force two-norm initial, final = 1.2559 1.3003e-05 Force max component initial, final = 1.16071 5.93416e-06 Final line search alpha, max atom move = 1 5.93416e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 84.03 Neigh | 0.81147 | 0.81147 | 0.81147 | 0.0 | 6.14 Comm | 0.3546 | 0.3546 | 0.3546 | 0.0 | 2.68 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.01 Other | | 0.943 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620787 -485.70937 -485.70937 391.05238 -400.84566 -216.94846 1790.9513 -485.70937 0 620800 -485.71461 -485.71461 9.8620039 -60.251987 -143.00078 232.83878 -485.71461 0 620900 -485.71573 -485.71573 -24.575616 -29.635331 -12.988944 -31.102575 -485.71573 0 621000 -485.71578 -485.71578 -6.5829535 -14.71903 -13.049556 8.019725 -485.71578 0 621100 -485.71579 -485.71579 0.34180247 -1.6921562 5.2527686 -2.535205 -485.71579 0 621200 -485.71579 -485.71579 -0.018664843 -0.0035148376 0.40360988 -0.45608957 -485.71579 0 621300 -485.71579 -485.71579 -0.002099854 -0.0015962515 0.0010850432 -0.0057883536 -485.71579 0 621400 -485.71579 -485.71579 -0.00090836885 -0.00059725781 -0.00063640591 -0.0014914428 -485.71579 0 621500 -485.71579 -485.71579 2.940349e-07 -7.710766e-07 -9.3640085e-07 2.5895821e-06 -485.71579 0 621580 -485.71579 -485.71579 2.2268824e-08 2.7011081e-08 1.5839121e-09 3.8211479e-08 -485.71579 0 Loop time of 16.5689 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 = -485.70936682 -485.715792334 -485.715792334 Force two-norm initial, final = 1.54388 4.75718e-11 Force max component initial, final = 1.42378 3.03715e-11 Final line search alpha, max atom move = 1 3.03715e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 83.66 Neigh | 1.477 | 1.477 | 1.477 | 0.0 | 8.91 Comm | 0.34992 | 0.34992 | 0.34992 | 0.0 | 2.11 Output | 0.016722 | 0.016722 | 0.016722 | 0.0 | 0.10 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.13 Other | | 0.8414 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 189 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621580 -485.52093 -485.52093 412.82318 -573.00004 -165.64123 1977.1108 -485.52093 0 621600 -485.52767 -485.52767 69.040414 43.593608 40.342856 123.18478 -485.52767 0 621700 -485.52865 -485.52865 6.8480314 -15.865457 24.685332 11.724219 -485.52865 0 621800 -485.52866 -485.52866 2.3973025 -3.1448291 3.8554083 6.4813282 -485.52866 0 621900 -485.52866 -485.52866 0.23538604 3.1029393 -1.312618 -1.0841632 -485.52866 0 622000 -485.52866 -485.52866 0.044885794 0.048704604 0.12809472 -0.042141945 -485.52866 0 622100 -485.52866 -485.52866 0.00080390529 0.00077080992 0.0010978724 0.00054303359 -485.52866 0 622135 -485.52866 -485.52866 1.1470044e-05 -0.00026311035 0.00017436835 0.00012315213 -485.52866 0 Loop time of 11.3296 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 = -485.520934022 -485.528662793 -485.528662793 Force two-norm initial, final = 1.7242 2.70733e-07 Force max component initial, final = 1.57214 2.09321e-07 Final line search alpha, max atom move = 1 2.09321e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4919 | 9.4919 | 9.4919 | 0.0 | 83.78 Neigh | 0.85875 | 0.85875 | 0.85875 | 0.0 | 7.58 Comm | 0.3606 | 0.3606 | 0.3606 | 0.0 | 3.18 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.6167 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622135 -485.32771 -485.32771 425.70041 -681.78434 -109.70931 2068.5949 -485.32771 0 622200 -485.33577 -485.33577 -11.150056 -25.184579 0.24589309 -8.511483 -485.33577 0 622300 -485.33588 -485.33588 -16.099518 -24.62008 -4.62906 -19.049414 -485.33588 0 622400 -485.33591 -485.33591 -19.448643 -11.14554 -30.131 -17.069388 -485.33591 0 622500 -485.33591 -485.33591 1.2139198 1.6844256 0.39785496 1.559479 -485.33591 0 622600 -485.33591 -485.33591 -0.29857115 -0.35104268 -0.40836723 -0.13630354 -485.33591 0 622700 -485.33591 -485.33591 -0.012517995 -0.0037349954 -0.022745886 -0.011073103 -485.33591 0 622800 -485.33591 -485.33591 -0.00064982794 -0.00065159526 -0.00081061552 -0.00048727305 -485.33591 0 622813 -485.33591 -485.33591 -2.5984951e-05 -0.00019605112 0.00025371083 -0.00013561457 -485.33591 0 Loop time of 13.6905 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.327707429 -485.335910675 -485.335910675 Force two-norm initial, final = 1.81793 2.98303e-07 Force max component initial, final = 1.64531 2.01837e-07 Final line search alpha, max atom move = 1 2.01837e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 84.13 Neigh | 0.90742 | 0.90742 | 0.90742 | 0.0 | 6.63 Comm | 0.38177 | 0.38177 | 0.38177 | 0.0 | 2.79 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.12 Modify | 0.042323 | 0.042323 | 0.042323 | 0.0 | 0.31 Other | | 0.8243 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 104 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 : 622813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622813 -485.27724 -485.27724 118.43244 -5.0887108 -249.5065 609.89255 -485.27724 0 622900 -485.27796 -485.27796 1.8910956 7.627622 -10.772866 8.8185308 -485.27796 0 623000 -485.27796 -485.27796 0.062220778 -0.21376877 0.07748314 0.32294796 -485.27796 0 623100 -485.27796 -485.27796 -0.057858961 -0.12229042 0.061225315 -0.11251178 -485.27796 0 623182 -485.27796 -485.27796 0.023372976 0.052420429 -0.007275913 0.024974414 -485.27796 0 Loop time of 7.35001 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.277242739 -485.277960653 -485.277960653 Force two-norm initial, final = 0.547711 4.74356e-05 Force max component initial, final = 0.485225 4.17082e-05 Final line search alpha, max atom move = 1 4.17082e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4149 | 6.4149 | 6.4149 | 0.0 | 87.28 Neigh | 0.33672 | 0.33672 | 0.33672 | 0.0 | 4.58 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 1.79 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.4662 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 623182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623182 -485.07581 -485.07581 441.81633 -719.58898 -96.506149 2141.5441 -485.07581 0 623200 -485.08298 -485.08298 68.462287 193.84739 48.052311 -36.512835 -485.08298 0 623300 -485.08414 -485.08414 23.663106 -10.916394 63.236864 18.668847 -485.08414 0 623400 -485.08418 -485.08418 4.2541588 -5.7069955 6.5761122 11.89336 -485.08418 0 623500 -485.08418 -485.08418 -2.2421876 -4.4350062 -4.950365 2.6588084 -485.08418 0 623600 -485.08418 -485.08418 0.10228278 -0.56468901 0.50421718 0.36732015 -485.08418 0 623700 -485.08418 -485.08418 -0.091376273 -0.41992969 -0.070526376 0.21632725 -485.08418 0 623800 -485.08418 -485.08418 -0.040316586 0.045331513 -0.045435479 -0.12084579 -485.08418 0 623900 -485.08418 -485.08418 -0.0038483554 0.073459875 -0.11228828 0.027283342 -485.08418 0 624000 -485.08418 -485.08418 -1.9427413e-05 0.0011890871 -0.00019087777 -0.0010564915 -485.08418 0 624100 -485.08418 -485.08418 -0.0018087597 -0.0021458636 -0.0023729769 -0.00090743869 -485.08418 0 624200 -485.08418 -485.08418 0.00031345427 -0.0010573359 -0.00089067352 0.0028883722 -485.08418 0 624300 -485.08418 -485.08418 1.6249343e-07 2.4972123e-06 -7.8905768e-07 -1.2206743e-06 -485.08418 0 624400 -485.08418 -485.08418 4.8898706e-08 2.7190106e-08 5.4200623e-08 6.5305389e-08 -485.08418 0 Loop time of 24.2088 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.075808262 -485.084178396 -485.084178396 Force two-norm initial, final = 1.88178 1.05187e-10 Force max component initial, final = 1.70393 5.19515e-11 Final line search alpha, max atom move = 1 5.19515e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.235 | 21.235 | 21.235 | 0.0 | 87.71 Neigh | 1.1267 | 1.1267 | 1.1267 | 0.0 | 4.65 Comm | 0.58662 | 0.58662 | 0.58662 | 0.0 | 2.42 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.258 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 140 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 : 624400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624400 -484.89848 -484.89848 405.82074 -717.59579 -63.17253 1998.2306 -484.89848 0 624500 -484.90558 -484.90558 12.812768 19.10923 9.8600686 9.4690042 -484.90558 0 624600 -484.90562 -484.90562 0.97664578 1.0428255 0.87479489 1.0123169 -484.90562 0 624700 -484.90562 -484.90562 0.066322234 1.4299064 -0.89996512 -0.3309746 -484.90562 0 624800 -484.90562 -484.90562 0.029504482 0.03973479 -0.013826161 0.062604817 -484.90562 0 624900 -484.90562 -484.90562 -0.00064587038 0.00067025295 -0.0021728347 -0.00043502939 -484.90562 0 624920 -484.90562 -484.90562 -1.3939855e-06 0.00012922474 -4.0424449e-05 -9.2982248e-05 -484.90562 0 Loop time of 10.5747 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.89848423 -484.905618882 -484.905618882 Force two-norm initial, final = 1.76565 1.50438e-07 Force max component initial, final = 1.59037 1.02901e-07 Final line search alpha, max atom move = 1 1.02901e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9782 | 8.9782 | 8.9782 | 0.0 | 84.90 Neigh | 0.60707 | 0.60707 | 0.60707 | 0.0 | 5.74 Comm | 0.35943 | 0.35943 | 0.35943 | 0.0 | 3.40 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.6286 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 624920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624920 -484.7426 -484.7426 355.74213 -646.12747 -46.891318 1760.2452 -484.7426 0 625000 -484.74806 -484.74806 -41.964623 -50.600993 17.484854 -92.77773 -484.74806 0 625100 -484.74812 -484.74812 -4.052343 4.0172486 -6.5670879 -9.6071897 -484.74812 0 625200 -484.74812 -484.74812 -0.3997685 -0.51047016 0.05516584 -0.74400118 -484.74812 0 625300 -484.74812 -484.74812 -0.3353038 -0.017242264 -0.92368243 -0.06498671 -484.74812 0 625400 -484.74812 -484.74812 0.0039461343 0.012733522 0.032070661 -0.03296578 -484.74812 0 625488 -484.74812 -484.74812 8.9206869e-05 0.0014772635 -0.00070392116 -0.00050572177 -484.74812 0 Loop time of 11.5479 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.742601635 -484.748119249 -484.748119249 Force two-norm initial, final = 1.55938 1.55574e-06 Force max component initial, final = 1.40135 1.17658e-06 Final line search alpha, max atom move = 1 1.17658e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6568 | 9.6568 | 9.6568 | 0.0 | 83.62 Neigh | 0.55948 | 0.55948 | 0.55948 | 0.0 | 4.84 Comm | 0.51898 | 0.51898 | 0.51898 | 0.0 | 4.49 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.01 Other | | 0.8111 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 625488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625488 -484.61193 -484.61193 300.00031 -558.35583 -28.216397 1486.5732 -484.61193 0 625500 -484.61506 -484.61506 24.174178 -116.28723 389.85246 -201.0427 -484.61506 0 625600 -484.61581 -484.61581 6.1749311 13.671143 -27.247926 32.101576 -484.61581 0 625700 -484.61582 -484.61582 -3.5544971 0.63648482 -11.726662 0.42668602 -484.61582 0 625800 -484.61582 -484.61582 0.44351694 0.64945387 0.21937924 0.46171772 -484.61582 0 625900 -484.61582 -484.61582 -0.021388858 -0.17159867 0.29479341 -0.18736131 -484.61582 0 626000 -484.61582 -484.61582 -0.0003884478 -0.0025633491 -0.00094787878 0.0023458845 -484.61582 0 626100 -484.61582 -484.61582 1.5023884e-07 4.8453301e-05 -1.4452135e-05 -3.355045e-05 -484.61582 0 626183 -484.61582 -484.61582 -2.5038387e-06 -5.5156397e-06 -2.8105199e-06 8.1464342e-07 -484.61582 0 Loop time of 13.8311 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.611929225 -484.615819818 -484.615819818 Force two-norm initial, final = 1.31961 5.31446e-09 Force max component initial, final = 1.18377 4.39378e-09 Final line search alpha, max atom move = 1 4.39378e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 88.55 Neigh | 0.53505 | 0.53505 | 0.53505 | 0.0 | 3.87 Comm | 0.2414 | 0.2414 | 0.2414 | 0.0 | 1.75 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.15 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.7847 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 626183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626183 -484.50946 -484.50946 240.27357 -438.83914 -18.891089 1178.551 -484.50946 0 626200 -484.5115 -484.5115 -116.94241 -193.22851 -290.43773 132.839 -484.5115 0 626300 -484.51187 -484.51187 -4.0214491 -10.980759 -4.8426575 3.7590696 -484.51187 0 626400 -484.51187 -484.51187 1.8002398 -0.53793657 2.6045251 3.3341308 -484.51187 0 626500 -484.51187 -484.51187 2.1113896 2.5134428 0.66823168 3.1524944 -484.51187 0 626600 -484.51187 -484.51187 -0.3074777 -0.62646681 -0.70363976 0.40767348 -484.51187 0 626700 -484.51187 -484.51187 -0.015174709 0.037228189 -0.019608995 -0.06314332 -484.51187 0 626800 -484.51187 -484.51187 -0.027781978 0.0073839052 -0.043145381 -0.047584459 -484.51187 0 626900 -484.51187 -484.51187 -6.3840134e-05 -0.0053395166 0.0051271678 2.0828487e-05 -484.51187 0 627000 -484.51187 -484.51187 -2.7731479e-07 1.1358239e-08 -3.6773531e-07 -4.7556729e-07 -484.51187 0 627100 -484.51187 -484.51187 -1.0246393e-08 -1.2096318e-08 -8.396265e-09 -1.0246596e-08 -484.51187 0 627200 -484.51187 -484.51187 -4.2286312e-09 -1.7059151e-09 9.4950194e-10 -1.1929481e-08 -484.51187 0 627203 -484.51187 -484.51187 1.1018462e-09 5.2920695e-10 -1.2590887e-09 4.0354205e-09 -484.51187 0 Loop time of 19.9089 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.509457322 -484.511871076 -484.511871076 Force two-norm initial, final = 1.04435 4.20501e-12 Force max component initial, final = 0.938692 3.21392e-12 Final line search alpha, max atom move = 1 3.21392e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.682 | 17.682 | 17.682 | 0.0 | 88.82 Neigh | 0.49718 | 0.49718 | 0.49718 | 0.0 | 2.50 Comm | 0.41613 | 0.41613 | 0.41613 | 0.0 | 2.09 Output | 0.020872 | 0.020872 | 0.020872 | 0.0 | 0.10 Modify | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.01 Other | | 1.29 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 627203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627203 -484.43733 -484.43733 146.05214 -342.95155 -21.460188 802.56817 -484.43733 0 627300 -484.4385 -484.4385 5.297243 2.4349311 -1.9664553 15.423253 -484.4385 0 627400 -484.4385 -484.4385 14.094683 15.296587 15.358719 11.628744 -484.4385 0 627500 -484.43851 -484.43851 0.23198178 0.20400919 0.5665847 -0.074648539 -484.43851 0 627600 -484.43851 -484.43851 0.011613318 -0.0043497287 0.025254261 0.01393542 -484.43851 0 627700 -484.43851 -484.43851 5.949529e-05 0.00023781014 -0.00026415716 0.00020483289 -484.43851 0 627800 -484.43851 -484.43851 8.0879404e-07 5.9150391e-07 1.2685691e-06 5.6630915e-07 -484.43851 0 627900 -484.43851 -484.43851 3.7209396e-09 9.0009981e-09 3.2873793e-09 -1.1255586e-09 -484.43851 0 Loop time of 13.7193 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 = -484.437325511 -484.43850571 -484.43850571 Force two-norm initial, final = 0.725718 1.0716e-11 Force max component initial, final = 0.639344 7.17185e-12 Final line search alpha, max atom move = 1 7.17185e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 88.07 Neigh | 0.48067 | 0.48067 | 0.48067 | 0.0 | 3.50 Comm | 0.38254 | 0.38254 | 0.38254 | 0.0 | 2.79 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.16 Other | | 0.7514 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 627900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627900 -484.39672 -484.39672 113.54474 -159.8038 4.9535014 495.48451 -484.39672 0 628000 -484.39713 -484.39713 -1.1634637 -1.5532929 -5.5051455 3.5680474 -484.39713 0 628100 -484.39713 -484.39713 -0.06104614 -0.48790019 -0.33908112 0.64384288 -484.39713 0 628200 -484.39713 -484.39713 -0.85406945 -1.2861148 -1.1544353 -0.12165826 -484.39713 0 628300 -484.39713 -484.39713 0.038373945 0.07882947 -0.0070854312 0.043377796 -484.39713 0 628400 -484.39713 -484.39713 0.00032712212 0.00033545427 7.6957893e-05 0.0005689542 -484.39713 0 628500 -484.39713 -484.39713 4.9626319e-08 -7.2131751e-08 5.7926191e-07 -3.582512e-07 -484.39713 0 628564 -484.39713 -484.39713 8.1883833e-08 2.1547886e-08 -1.4222377e-07 3.6632738e-07 -484.39713 0 Loop time of 12.9584 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.396718081 -484.397132295 -484.397132295 Force two-norm initial, final = 0.431883 3.19349e-10 Force max component initial, final = 0.394759 2.91853e-10 Final line search alpha, max atom move = 1 2.91853e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 89.75 Neigh | 0.19769 | 0.19769 | 0.19769 | 0.0 | 1.53 Comm | 0.24718 | 0.24718 | 0.24718 | 0.0 | 1.91 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.01 Other | | 0.8812 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 628564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628564 -484.38816 -484.38816 27.830965 -31.824677 7.9134076 107.40416 -484.38816 0 628600 -484.3882 -484.3882 1.4810979 5.1146407 -2.1651109 1.493764 -484.3882 0 628700 -484.3882 -484.3882 0.28399962 2.745408 2.457622 -4.3510311 -484.3882 0 628800 -484.3882 -484.3882 -1.8958977 -0.19233771 -2.8259859 -2.6693694 -484.3882 0 628900 -484.3882 -484.3882 -0.53793057 -0.88034404 -0.43948902 -0.29395865 -484.3882 0 629000 -484.3882 -484.3882 -0.016078006 -0.0045296976 -0.020337887 -0.023366432 -484.3882 0 629100 -484.3882 -484.3882 -0.014921136 -0.045157227 0.024969308 -0.024575489 -484.3882 0 629200 -484.3882 -484.3882 -0.0025381175 0.0050060614 -0.0050679148 -0.0075524991 -484.3882 0 629300 -484.3882 -484.3882 8.6042573e-06 1.7353265e-05 0.00011262094 -0.00010416143 -484.3882 0 629400 -484.3882 -484.3882 1.338992e-07 -2.9667352e-07 1.0152485e-06 -3.1687735e-07 -484.3882 0 629500 -484.3882 -484.3882 -9.6759109e-09 -7.5801238e-09 -1.9633123e-08 -1.8144856e-09 -484.3882 0 Loop time of 17.9436 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.388161131 -484.388200936 -484.388200936 Force two-norm initial, final = 0.096763 1.79291e-11 Force max component initial, final = 0.0855774 1.56436e-11 Final line search alpha, max atom move = 1 1.56436e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.357 | 16.357 | 16.357 | 0.0 | 91.16 Neigh | 0.070808 | 0.070808 | 0.070808 | 0.0 | 0.39 Comm | 0.38055 | 0.38055 | 0.38055 | 0.0 | 2.12 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.042856 | 0.042856 | 0.042856 | 0.0 | 0.24 Other | | 1.092 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 629500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629500 -484.41167 -484.41167 -53.201509 103.80532 -0.93420489 -262.47564 -484.41167 0 629600 -484.41181 -484.41181 -0.84904335 -2.7850421 -2.8685742 3.1064862 -484.41181 0 629700 -484.41181 -484.41181 -0.63339447 -1.5327798 0.05360236 -0.42100595 -484.41181 0 629800 -484.41181 -484.41181 -0.26819448 -0.904772 0.1778764 -0.077687845 -484.41181 0 629900 -484.41181 -484.41181 -0.0095634877 0.1459834 -0.33645274 0.16177888 -484.41181 0 630000 -484.41181 -484.41181 -0.033418241 -0.031159494 -0.022643163 -0.046452067 -484.41181 0 630100 -484.41181 -484.41181 -0.0029491769 0.011731427 -0.0057780485 -0.014800909 -484.41181 0 630145 -484.41181 -484.41181 0.0047291891 -0.036356404 0.026025725 0.024518246 -484.41181 0 Loop time of 12.5793 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.411674263 -484.411812058 -484.411812058 Force two-norm initial, final = 0.235343 4.19005e-05 Force max component initial, final = 0.20914 2.89668e-05 Final line search alpha, max atom move = 1 2.89668e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.021 | 11.021 | 11.021 | 0.0 | 87.61 Neigh | 0.26428 | 0.26428 | 0.26428 | 0.0 | 2.10 Comm | 0.3273 | 0.3273 | 0.3273 | 0.0 | 2.60 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.01 Other | | 0.9653 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 630145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630145 -484.46667 -484.46667 -119.01681 249.43957 5.7030261 -612.19303 -484.46667 0 630200 -484.46732 -484.46732 -4.4068888 26.598825 9.7435005 -49.562992 -484.46732 0 630300 -484.46735 -484.46735 -2.1243449 2.0205848 -5.2092249 -3.1843947 -484.46735 0 630400 -484.46735 -484.46735 1.6872238 -0.073837669 1.6989841 3.436525 -484.46735 0 630500 -484.46735 -484.46735 0.10256137 0.11988072 0.21379705 -0.025993665 -484.46735 0 630600 -484.46735 -484.46735 -0.05301596 -0.024663456 -0.078902134 -0.055482291 -484.46735 0 630700 -484.46735 -484.46735 -0.0097240635 0.0031010822 0.0048761143 -0.037149387 -484.46735 0 630800 -484.46735 -484.46735 0.00015154202 -0.00092138402 0.0011362633 0.00023974681 -484.46735 0 630900 -484.46735 -484.46735 -1.8784025e-05 -2.1490941e-05 -2.1608159e-05 -1.3252976e-05 -484.46735 0 630949 -484.46735 -484.46735 -5.0574058e-08 -4.0299765e-08 -7.3614838e-08 -3.7807573e-08 -484.46735 0 Loop time of 15.878 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.466666926 -484.467351422 -484.467351422 Force two-norm initial, final = 0.548784 8.0308e-11 Force max component initial, final = 0.487775 5.86502e-11 Final line search alpha, max atom move = 1 5.86502e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 87.86 Neigh | 0.48714 | 0.48714 | 0.48714 | 0.0 | 3.07 Comm | 0.34202 | 0.34202 | 0.34202 | 0.0 | 2.15 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.14 Other | | 1.076 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 630949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630949 -484.55244 -484.55244 -194.36083 358.1402 10.960495 -952.18319 -484.55244 0 631000 -484.554 -484.554 33.752328 48.389524 0.50159436 52.365864 -484.554 0 631100 -484.55409 -484.55409 0.97600941 1.3557274 0.71297847 0.8593224 -484.55409 0 631200 -484.55409 -484.55409 1.6448966 2.0748916 -1.6804646 4.5402628 -484.55409 0 631300 -484.55409 -484.55409 0.037727 0.016911589 0.025971388 0.070298024 -484.55409 0 631400 -484.55409 -484.55409 -0.00034268488 0.0024503554 -0.0023411736 -0.0011372364 -484.55409 0 631415 -484.55409 -484.55409 0.0071014531 0.01300939 0.00086462537 0.0074303443 -484.55409 0 Loop time of 9.47241 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.552438132 -484.554087748 -484.554087748 Force two-norm initial, final = 0.844645 1.24059e-05 Force max component initial, final = 0.758598 1.0362e-05 Final line search alpha, max atom move = 1 1.0362e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0604 | 8.0604 | 8.0604 | 0.0 | 85.09 Neigh | 0.57515 | 0.57515 | 0.57515 | 0.0 | 6.07 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 1.74 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.6705 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 631415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631415 -484.66754 -484.66754 -260.75484 460.88092 17.104655 -1260.2501 -484.66754 0 631500 -484.67043 -484.67043 16.36835 -3.9578326 30.337891 22.724992 -484.67043 0 631600 -484.67047 -484.67047 -0.78439931 -1.2417384 -0.38503665 -0.7264229 -484.67047 0 631700 -484.67047 -484.67047 -0.16452395 -0.18660879 -0.21359728 -0.093365779 -484.67047 0 631800 -484.67047 -484.67047 -0.0033320769 -0.0038455475 -0.00077053651 -0.0053801467 -484.67047 0 631900 -484.67047 -484.67047 -9.9637941e-08 9.4128376e-07 -2.9288022e-06 1.6886047e-06 -484.67047 0 632000 -484.67047 -484.67047 2.9635547e-09 -1.1821331e-08 3.2453445e-08 -1.1741451e-08 -484.67047 0 632030 -484.67047 -484.67047 -1.7908935e-08 -2.1029373e-08 -1.2714308e-08 -1.9983125e-08 -484.67047 0 Loop time of 12.4401 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.667539421 -484.670470788 -484.670470788 Force two-norm initial, final = 1.1146 2.62794e-11 Force max component initial, final = 1.00388 1.6746e-11 Final line search alpha, max atom move = 1 1.6746e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 84.06 Neigh | 0.6307 | 0.6307 | 0.6307 | 0.0 | 5.07 Comm | 0.36665 | 0.36665 | 0.36665 | 0.0 | 2.95 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.18 Other | | 0.9638 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 632030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632030 -484.80965 -484.80965 -320.34761 563.65654 22.072884 -1546.7722 -484.80965 0 632100 -484.81398 -484.81398 51.85911 31.928934 83.120233 40.528164 -484.81398 0 632200 -484.8141 -484.8141 -2.6879413 -5.9851829 -1.7944468 -0.28419418 -484.8141 0 632300 -484.8141 -484.8141 -0.2274464 2.1428935 -2.8985264 0.073293748 -484.8141 0 632400 -484.8141 -484.8141 -0.10647755 -0.47266713 -1.0519497 1.2051842 -484.8141 0 632500 -484.8141 -484.8141 -0.00099356095 -0.013322982 -0.0018591932 0.012201493 -484.8141 0 632557 -484.8141 -484.8141 -0.0010006826 0.0042228196 -0.0043718646 -0.0028530029 -484.8141 0 Loop time of 10.6481 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.809647817 -484.814100367 -484.814100367 Force two-norm initial, final = 1.36683 5.73034e-06 Force max component initial, final = 1.23188 3.48126e-06 Final line search alpha, max atom move = 1 3.48126e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0567 | 9.0567 | 9.0567 | 0.0 | 85.05 Neigh | 0.44311 | 0.44311 | 0.44311 | 0.0 | 4.16 Comm | 0.38197 | 0.38197 | 0.38197 | 0.0 | 3.59 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.20 Other | | 0.7446 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 632557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632557 -484.97539 -484.97539 -342.37744 657.34644 56.572078 -1741.0508 -484.97539 0 632600 -484.9809 -484.9809 44.929079 23.086663 67.8251 43.875475 -484.9809 0 632700 -484.98134 -484.98134 0.60143462 9.19533 -3.4424819 -3.9485443 -484.98134 0 632800 -484.98134 -484.98134 -1.8970004 1.2320132 -2.4000192 -4.5229953 -484.98134 0 632900 -484.98134 -484.98134 0.60672263 0.085096318 1.0217273 0.71334428 -484.98134 0 633000 -484.98134 -484.98134 0.023344887 0.0047812966 0.032143572 0.033109793 -484.98134 0 633058 -484.98134 -484.98134 0.001934486 0.0021679267 0.0015339656 0.0021015657 -484.98134 0 Loop time of 10.3503 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.97539088 -484.981339457 -484.981339457 Force two-norm initial, final = 1.54752 3.18589e-06 Force max component initial, final = 1.38628 1.72534e-06 Final line search alpha, max atom move = 1 1.72534e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7616 | 8.7616 | 8.7616 | 0.0 | 84.65 Neigh | 0.73928 | 0.73928 | 0.73928 | 0.0 | 7.14 Comm | 0.27252 | 0.27252 | 0.27252 | 0.0 | 2.63 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.5756 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 633058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633058 -485.16048 -485.16048 -383.72974 677.84095 84.79662 -1913.8268 -485.16048 0 633100 -485.16711 -485.16711 160.3326 307.63061 124.86894 48.498261 -485.16711 0 633200 -485.16773 -485.16773 -3.3262131 -17.609636 -1.783973 9.4149692 -485.16773 0 633300 -485.16774 -485.16774 1.9755474 3.7817399 2.7061164 -0.5612141 -485.16774 0 633400 -485.16775 -485.16775 -0.12256158 -0.1599714 0.027516809 -0.23523014 -485.16775 0 633500 -485.16775 -485.16775 0.0052573901 0.036047562 0.036713806 -0.056989197 -485.16775 0 633561 -485.16775 -485.16775 0.0055473664 0.0027225587 0.009293712 0.0046258285 -485.16775 0 Loop time of 10.5454 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.160477569 -485.167745665 -485.167745665 Force two-norm initial, final = 1.69012 8.56182e-06 Force max component initial, final = 1.52343 7.39642e-06 Final line search alpha, max atom move = 1 7.39642e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7996 | 8.7996 | 8.7996 | 0.0 | 83.45 Neigh | 0.8517 | 0.8517 | 0.8517 | 0.0 | 8.08 Comm | 0.28682 | 0.28682 | 0.28682 | 0.0 | 2.72 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.6059 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 633561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633561 -485.35792 -485.35792 -429.10556 617.37094 127.27765 -2031.9653 -485.35792 0 633600 -485.36542 -485.36542 116.71063 167.41258 -89.207513 271.92681 -485.36542 0 633700 -485.36619 -485.36619 -22.004339 -6.1670013 -31.196482 -28.649534 -485.36619 0 633800 -485.36619 -485.36619 -0.52380367 -1.6819798 0.60626095 -0.4956921 -485.36619 0 633900 -485.36619 -485.36619 -0.04511008 -0.4952122 0.37177552 -0.011893563 -485.36619 0 634000 -485.36619 -485.36619 0.017460414 -0.077215949 -0.038166786 0.16776398 -485.36619 0 634100 -485.36619 -485.36619 -0.001334758 -0.00022722908 0.0042256055 -0.0080026504 -485.36619 0 634135 -485.36619 -485.36619 0.0016630766 0.00019592883 0.0034324083 0.0013608928 -485.36619 0 Loop time of 11.7356 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.357919003 -485.366194647 -485.366194647 Force two-norm initial, final = 1.7706 3.01163e-06 Force max component initial, final = 1.61702 2.73083e-06 Final line search alpha, max atom move = 1 2.73083e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.089 | 10.089 | 10.089 | 0.0 | 85.97 Neigh | 0.64502 | 0.64502 | 0.64502 | 0.0 | 5.50 Comm | 0.29033 | 0.29033 | 0.29033 | 0.0 | 2.47 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.01 Other | | 0.7095 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 86 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 : 634135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634135 -485.5591 -485.5591 -410.79903 580.20145 189.47829 -2002.0768 -485.5591 0 634200 -485.56721 -485.56721 3.928063 85.004848 -4.6801998 -68.540459 -485.56721 0 634300 -485.56752 -485.56752 -13.863117 -17.749277 -18.264076 -5.5759985 -485.56752 0 634400 -485.56753 -485.56753 -2.5665829 4.495883 -1.1091833 -11.086449 -485.56753 0 634500 -485.56753 -485.56753 -0.082500321 0.82624925 -0.78579988 -0.28795033 -485.56753 0 634600 -485.56753 -485.56753 -0.029103666 -0.022857048 -0.048821341 -0.015632608 -485.56753 0 634700 -485.56753 -485.56753 -0.00015005618 -0.00030733876 0.00030057524 -0.00044340502 -485.56753 0 634768 -485.56753 -485.56753 -2.0776306e-05 -4.3204668e-05 -1.7130184e-05 -1.994065e-06 -485.56753 0 Loop time of 13.0684 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.559103569 -485.567526197 -485.567526197 Force two-norm initial, final = 1.74502 3.93053e-08 Force max component initial, final = 1.59276 3.43533e-08 Final line search alpha, max atom move = 1 3.43533e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.151 | 11.151 | 11.151 | 0.0 | 85.33 Neigh | 0.7632 | 0.7632 | 0.7632 | 0.0 | 5.84 Comm | 0.38933 | 0.38933 | 0.38933 | 0.0 | 2.98 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.017624 | 0.017624 | 0.017624 | 0.0 | 0.13 Other | | 0.7466 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 634768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634768 -485.75344 -485.75344 -392.59272 468.11794 251.60158 -1897.4977 -485.75344 0 634800 -485.76064 -485.76064 89.482438 213.43766 117.26608 -62.256424 -485.76064 0 634900 -485.76124 -485.76124 -0.84450984 0.49220975 -4.0154181 0.98967881 -485.76124 0 635000 -485.76124 -485.76124 0.69268295 1.8770911 0.30766059 -0.10670285 -485.76124 0 635100 -485.76124 -485.76124 1.1559038 2.362387 -0.037010576 1.142335 -485.76124 0 635200 -485.76124 -485.76124 0.23662873 -0.16135346 0.42608532 0.44515433 -485.76124 0 635300 -485.76124 -485.76124 -0.0088604695 -0.0076281144 0.0049355256 -0.02388882 -485.76124 0 635400 -485.76124 -485.76124 4.7207492e-05 0.00010692093 0.00012482484 -9.0123286e-05 -485.76124 0 635500 -485.76124 -485.76124 2.365542e-07 6.3646938e-06 -4.8120284e-06 -8.4300281e-07 -485.76124 0 635600 -485.76124 -485.76124 -8.046002e-10 1.9383599e-08 -6.2816273e-09 -1.5515773e-08 -485.76124 0 635688 -485.76124 -485.76124 -3.9906235e-09 -4.4066741e-10 1.098794e-08 -2.2519143e-08 -485.76124 0 Loop time of 18.3842 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.753443113 -485.761240306 -485.761240306 Force two-norm initial, final = 1.64499 2.02744e-11 Force max component initial, final = 1.50912 1.79138e-11 Final line search alpha, max atom move = 1 1.79138e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.193 | 16.193 | 16.193 | 0.0 | 88.08 Neigh | 0.80479 | 0.80479 | 0.80479 | 0.0 | 4.38 Comm | 0.398 | 0.398 | 0.398 | 0.0 | 2.16 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.042849 | 0.042849 | 0.042849 | 0.0 | 0.23 Other | | 0.9451 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 635688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635688 -485.92905 -485.92905 -343.346 332.34502 316.39794 -1678.781 -485.92905 0 635700 -485.93382 -485.93382 -91.593442 -103.92087 47.198238 -218.05769 -485.93382 0 635800 -485.93527 -485.93527 2.2417406 -12.735357 18.05763 1.4029489 -485.93527 0 635900 -485.93528 -485.93528 -2.2887531 -2.0144315 -3.7390911 -1.1127367 -485.93528 0 636000 -485.93528 -485.93528 0.51888683 -2.4491221 0.40452144 3.6012612 -485.93528 0 636100 -485.93528 -485.93528 0.56822299 0.9177647 0.56166087 0.22524338 -485.93528 0 636200 -485.93528 -485.93528 0.1369673 0.13595013 0.12423432 0.15071746 -485.93528 0 636300 -485.93528 -485.93528 0.038332729 -0.010313062 0.049668551 0.075642697 -485.93528 0 636400 -485.93528 -485.93528 0.406232 0.11599411 0.41752938 0.68517251 -485.93528 0 636500 -485.93528 -485.93528 -4.3821052e-05 -0.00018117398 9.7781375e-05 -4.8070552e-05 -485.93528 0 636553 -485.93528 -485.93528 9.6187867e-07 -7.2144609e-06 5.8290276e-07 9.5171942e-06 -485.93528 0 Loop time of 17.1909 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.929050554 -485.935278442 -485.935278442 Force two-norm initial, final = 1.45446 2.14141e-08 Force max component initial, final = 1.33481 7.56883e-09 Final line search alpha, max atom move = 1 7.56883e-09 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.119 | 15.119 | 15.119 | 0.0 | 87.95 Neigh | 0.66362 | 0.66362 | 0.66362 | 0.0 | 3.86 Comm | 0.36384 | 0.36384 | 0.36384 | 0.0 | 2.12 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.01 Other | | 1.042 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 636553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636553 -486.07332 -486.07332 -314.96297 83.939594 361.76208 -1390.5906 -486.07332 0 636600 -486.07738 -486.07738 -26.334295 78.243823 -23.258844 -133.98786 -486.07738 0 636700 -486.07759 -486.07759 -0.86592799 -1.5770762 -1.0275969 0.0068891812 -486.07759 0 636800 -486.07759 -486.07759 1.256069 -3.5266417 5.3625804 1.9322684 -486.07759 0 636900 -486.07759 -486.07759 -1.0055328 -1.2791706 -0.64104617 -1.0963818 -486.07759 0 637000 -486.07759 -486.07759 -0.086186959 0.037503208 -0.10988321 -0.18618088 -486.07759 0 637100 -486.07759 -486.07759 0.0012960548 0.00067957934 -0.00018157502 0.00339016 -486.07759 0 637200 -486.07759 -486.07759 -8.8027603e-06 0.00026670368 -6.5307753e-05 -0.00022780421 -486.07759 0 637203 -486.07759 -486.07759 0.00015529431 0.00010969357 0.0012001986 -0.00084400928 -486.07759 0 Loop time of 13.1998 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.073321554 -486.077591712 -486.077591712 Force two-norm initial, final = 1.20216 1.19223e-06 Force max component initial, final = 1.10543 9.5381e-07 Final line search alpha, max atom move = 1 9.5381e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 83.98 Neigh | 0.88365 | 0.88365 | 0.88365 | 0.0 | 6.69 Comm | 0.304 | 0.304 | 0.304 | 0.0 | 2.30 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.16 Other | | 0.9048 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 85 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 : 637203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637203 -486.17623 -486.17623 -223.07763 -133.34631 449.31236 -985.19896 -486.17623 0 637300 -486.1784 -486.1784 15.103103 -16.005438 36.822141 24.492607 -486.1784 0 637400 -486.17842 -486.17842 0.072898643 -3.3316503 1.0115085 2.5388377 -486.17842 0 637500 -486.17842 -486.17842 -0.29534877 0.28095792 -0.60056409 -0.56644015 -486.17842 0 637600 -486.17842 -486.17842 -0.027461538 0.017213229 -0.078353375 -0.021244468 -486.17842 0 637700 -486.17842 -486.17842 0.026116266 0.041468159 0.037950286 -0.0010696484 -486.17842 0 637800 -486.17842 -486.17842 -0.010526317 -0.0049296908 -0.011313104 -0.015336155 -486.17842 0 637900 -486.17842 -486.17842 0.00015421109 -0.00037541987 -0.00077237702 0.0016104302 -486.17842 0 638000 -486.17842 -486.17842 -2.3422809e-08 -2.4110397e-07 1.8246605e-07 -1.1630513e-08 -486.17842 0 638074 -486.17842 -486.17842 -2.0582718e-08 -2.0692752e-08 -8.1641388e-08 4.0585987e-08 -486.17842 0 Loop time of 17.2567 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.176227484 -486.178419248 -486.178419248 Force two-norm initial, final = 0.906175 7.90786e-11 Force max component initial, final = 0.783019 6.48685e-11 Final line search alpha, max atom move = 1 6.48685e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.303 | 15.303 | 15.303 | 0.0 | 88.68 Neigh | 0.44532 | 0.44532 | 0.44532 | 0.0 | 2.58 Comm | 0.48627 | 0.48627 | 0.48627 | 0.0 | 2.82 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 1.019 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 638074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638074 -486.23178 -486.23178 -112.63069 -333.10597 521.16049 -525.94659 -486.23178 0 638100 -486.23241 -486.23241 -3.1499199 -11.249221 -10.83121 12.630672 -486.23241 0 638200 -486.23247 -486.23247 5.8374668 16.910585 -1.2329546 1.8347703 -486.23247 0 638300 -486.23247 -486.23247 0.10530465 -0.4219735 0.027726032 0.71016143 -486.23247 0 638400 -486.23247 -486.23247 1.1105568 1.3861043 0.44755556 1.4980105 -486.23247 0 638500 -486.23247 -486.23247 0.0021950353 0.0036289781 0.0040214024 -0.0010652747 -486.23247 0 638600 -486.23247 -486.23247 -0.0001065633 -0.00027358111 0.00019050045 -0.00023660923 -486.23247 0 638652 -486.23247 -486.23247 -5.5555807e-09 -1.1362702e-07 3.5051175e-07 -2.5355148e-07 -486.23247 0 Loop time of 11.5177 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.2317764 -486.232473587 -486.232473587 Force two-norm initial, final = 0.660891 4.46749e-10 Force max component initial, final = 0.417955 2.78468e-10 Final line search alpha, max atom move = 1 2.78468e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 86.91 Neigh | 0.36229 | 0.36229 | 0.36229 | 0.0 | 3.15 Comm | 0.24546 | 0.24546 | 0.24546 | 0.0 | 2.13 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.19 Other | | 0.8774 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 638652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638652 -486.23978 -486.23978 -38.250638 -598.24082 568.65614 -85.167239 -486.23978 0 638700 -486.23994 -486.23994 -2.2609825 -7.6910478 -1.6822611 2.5903613 -486.23994 0 638800 -486.23994 -486.23994 1.0087154 4.9307822 0.25597728 -2.1606133 -486.23994 0 638900 -486.23994 -486.23994 -1.5378186 -1.7355967 0.3964486 -3.2743077 -486.23994 0 639000 -486.23994 -486.23994 0.35340998 0.14867464 0.25726957 0.65428574 -486.23994 0 639100 -486.23994 -486.23994 0.082549975 0.096306629 -0.045548408 0.1968917 -486.23994 0 639120 -486.23994 -486.23994 0.00085439642 0.001383864 0.0018326318 -0.0006533065 -486.23994 0 Loop time of 9.12749 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.239780114 -486.239941259 -486.239941259 Force two-norm initial, final = 0.660497 4.25762e-06 Force max component initial, final = 0.475373 1.45587e-06 Final line search alpha, max atom move = 1 1.45587e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2061 | 8.2061 | 8.2061 | 0.0 | 89.91 Neigh | 0.12357 | 0.12357 | 0.12357 | 0.0 | 1.35 Comm | 0.27833 | 0.27833 | 0.27833 | 0.0 | 3.05 Output | 0.020557 | 0.020557 | 0.020557 | 0.0 | 0.23 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.01 Other | | 0.4979 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 639120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639120 -486.20582 -486.20582 71.713044 -750.22332 626.02274 339.33972 -486.20582 0 639200 -486.20626 -486.20626 6.8316946 -10.697626 -2.0269911 33.219701 -486.20626 0 639300 -486.20626 -486.20626 -1.1844294 -2.9900585 -1.3124825 0.74925289 -486.20626 0 639400 -486.20626 -486.20626 -0.17714288 0.46470005 -1.2062579 0.21012926 -486.20626 0 639500 -486.20626 -486.20626 -0.15831948 -0.055047306 -0.23275334 -0.18715781 -486.20626 0 639600 -486.20626 -486.20626 -0.016193398 -0.033263116 0.0034694998 -0.018786578 -486.20626 0 639670 -486.20626 -486.20626 -0.00010145241 0.00017495467 0.00044351485 -0.00092282674 -486.20626 0 Loop time of 10.8589 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 = -486.205824647 -486.20626486 -486.20626486 Force two-norm initial, final = 0.827615 1.19446e-06 Force max component initial, final = 0.596129 7.33243e-07 Final line search alpha, max atom move = 1 7.33243e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6254 | 9.6254 | 9.6254 | 0.0 | 88.64 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 2.37 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 2.72 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.20 Other | | 0.6585 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 639670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639670 -486.13955 -486.13955 144.57804 -858.40464 637.78365 654.35511 -486.13955 0 639700 -486.14061 -486.14061 -57.732952 -87.672764 -47.568525 -37.957569 -486.14061 0 639800 -486.14069 -486.14069 1.4750954 -3.4689786 0.27221175 7.6220531 -486.14069 0 639900 -486.14069 -486.14069 1.0515579 0.78329898 -2.361904 4.7332788 -486.14069 0 640000 -486.14069 -486.14069 1.4240683 1.4190567 0.65804221 2.195106 -486.14069 0 640100 -486.14069 -486.14069 -0.024938426 -0.020051925 -0.050596009 -0.0041673443 -486.14069 0 640200 -486.14069 -486.14069 0.07011601 0.17907334 0.065313207 -0.034038514 -486.14069 0 640300 -486.14069 -486.14069 0.0057133534 0.001631047 0.011009258 0.0044997556 -486.14069 0 640400 -486.14069 -486.14069 -0.0030683696 -0.0030314408 -0.0029521705 -0.0032214976 -486.14069 0 640500 -486.14069 -486.14069 6.7525629e-09 2.3267811e-08 -4.4176402e-09 1.4075175e-09 -486.14069 0 640559 -486.14069 -486.14069 -2.969846e-08 -2.0096675e-08 -3.6632603e-08 -3.23661e-08 -486.14069 0 Loop time of 17.8852 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.139553946 -486.140691349 -486.140691349 Force two-norm initial, final = 1.01226 4.24333e-11 Force max component initial, final = 0.682117 2.91043e-11 Final line search alpha, max atom move = 1 2.91043e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.505 | 15.505 | 15.505 | 0.0 | 86.69 Neigh | 0.75857 | 0.75857 | 0.75857 | 0.0 | 4.24 Comm | 0.47121 | 0.47121 | 0.47121 | 0.0 | 2.63 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.01 Other | | 1.148 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 100 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 : 640559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640559 -486.05321 -486.05321 201.44395 -900.36483 614.14755 890.54913 -486.05321 0 640600 -486.05495 -486.05495 12.36636 10.85107 9.9382308 16.309779 -486.05495 0 640700 -486.05503 -486.05503 -4.1939718 -5.4670098 4.9256141 -12.04052 -486.05503 0 640800 -486.05503 -486.05503 -0.064223873 -0.90684071 -0.94059059 1.6547597 -486.05503 0 640900 -486.05503 -486.05503 0.20929631 -0.10701466 -0.31292245 1.0478261 -486.05503 0 641000 -486.05503 -486.05503 -0.0022905587 -0.031880232 -0.00070747182 0.025716028 -486.05503 0 641094 -486.05503 -486.05503 -9.7022728e-06 2.3595827e-05 4.8876203e-07 -5.3191407e-05 -486.05503 0 Loop time of 10.6884 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.053207161 -486.055033399 -486.055033399 Force two-norm initial, final = 1.14265 5.18933e-08 Force max component initial, final = 0.71552 4.22666e-08 Final line search alpha, max atom move = 1 4.22666e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.242 | 9.242 | 9.242 | 0.0 | 86.47 Neigh | 0.52594 | 0.52594 | 0.52594 | 0.0 | 4.92 Comm | 0.23463 | 0.23463 | 0.23463 | 0.0 | 2.20 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.01 Other | | 0.6844 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 641094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641094 -485.95874 -485.95874 205.60575 -882.15827 547.64719 951.32832 -485.95874 0 641100 -485.96013 -485.96013 67.453428 85.09399 87.314972 29.951322 -485.96013 0 641200 -485.96079 -485.96079 -13.764729 6.228024 -15.648172 -31.874038 -485.96079 0 641300 -485.9608 -485.9608 1.5532252 2.1845584 1.7832336 0.69188364 -485.9608 0 641400 -485.9608 -485.9608 -0.62648024 -1.2836564 0.48374662 -1.0795309 -485.9608 0 641500 -485.9608 -485.9608 0.010245645 0.25196438 0.1431628 -0.36439025 -485.9608 0 641600 -485.9608 -485.9608 -0.00060377053 -0.0013942252 -0.0017020141 0.0012849277 -485.9608 0 641700 -485.9608 -485.9608 -0.0012718959 -0.0019654222 -0.0030767813 0.0012265159 -485.9608 0 641800 -485.9608 -485.9608 -2.2896013e-05 -2.3208176e-05 -1.7922617e-05 -2.7557248e-05 -485.9608 0 641900 -485.9608 -485.9608 5.8843934e-08 2.5983977e-08 2.2241567e-09 1.4832367e-07 -485.9608 0 641932 -485.9608 -485.9608 1.6832847e-08 2.272691e-08 1.9599251e-08 8.1723801e-09 -485.9608 0 Loop time of 16.5961 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.958735564 -485.960799657 -485.960799657 Force two-norm initial, final = 1.14791 4.66755e-11 Force max component initial, final = 0.756113 1.80715e-11 Final line search alpha, max atom move = 1 1.80715e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.565 | 14.565 | 14.565 | 0.0 | 87.76 Neigh | 0.59895 | 0.59895 | 0.59895 | 0.0 | 3.61 Comm | 0.54136 | 0.54136 | 0.54136 | 0.0 | 3.26 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.01 Other | | 0.8881 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 641932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641932 -485.86651 -485.86651 199.11864 -804.52606 473.42349 928.45849 -485.86651 0 642000 -485.86839 -485.86839 8.6170636 16.624834 5.1314702 4.0948862 -485.86839 0 642100 -485.86842 -485.86842 -1.3127704 2.1282614 -1.0189961 -5.0475766 -485.86842 0 642200 -485.86842 -485.86842 0.0010451783 -0.16581685 0.084033187 0.084919201 -485.86842 0 642300 -485.86842 -485.86842 -0.017390344 -0.014368782 -0.0162972 -0.02150505 -485.86842 0 642400 -485.86842 -485.86842 0.00089462294 0.0008258493 0.00092438743 0.0009336321 -485.86842 0 642500 -485.86842 -485.86842 -7.7237062e-06 -9.7042199e-06 -5.9641562e-06 -7.5027425e-06 -485.86842 0 642511 -485.86842 -485.86842 -1.5869667e-05 -2.3768297e-05 -8.6682723e-06 -1.5172432e-05 -485.86842 0 Loop time of 11.5308 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.866514717 -485.868424779 -485.868424779 Force two-norm initial, final = 1.07586 2.5297e-08 Force max component initial, final = 0.738028 1.8901e-08 Final line search alpha, max atom move = 1 1.8901e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.03 | 10.03 | 10.03 | 0.0 | 86.98 Neigh | 0.38853 | 0.38853 | 0.38853 | 0.0 | 3.37 Comm | 0.32357 | 0.32357 | 0.32357 | 0.0 | 2.81 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.19 Other | | 0.7671 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 642511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642511 -485.78473 -485.78473 190.90589 -665.51021 389.59221 848.63567 -485.78473 0 642600 -485.78623 -485.78623 -9.8782592 14.109756 -30.053233 -13.691301 -485.78623 0 642700 -485.78624 -485.78624 -0.046423693 -0.5303025 0.0061597095 0.38487171 -485.78624 0 642787 -485.78624 -485.78624 -0.043282973 -0.055715725 -0.060320087 -0.013813108 -485.78624 0 Loop time of 5.70658 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.784732333 -485.786241302 -485.786241302 Force two-norm initial, final = 0.938164 0.000100574 Force max component initial, final = 0.674657 4.79527e-05 Final line search alpha, max atom move = 1 4.79527e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7815 | 4.7815 | 4.7815 | 0.0 | 83.79 Neigh | 0.37008 | 0.37008 | 0.37008 | 0.0 | 6.49 Comm | 0.19755 | 0.19755 | 0.19755 | 0.0 | 3.46 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.01 Other | | 0.3568 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 642787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642787 -485.7199 -485.7199 134.81593 -529.82941 282.7464 651.53081 -485.7199 0 642800 -485.72068 -485.72068 -33.397524 -102.09674 154.44073 -152.53656 -485.72068 0 642900 -485.72082 -485.72082 -9.5455916 -24.25819 -2.2294538 -2.1491312 -485.72082 0 643000 -485.72082 -485.72082 0.090675269 0.032696928 0.034730903 0.20459798 -485.72082 0 643100 -485.72082 -485.72082 -0.047380057 -0.051778319 -0.012794838 -0.077567015 -485.72082 0 643200 -485.72082 -485.72082 -0.0016279635 -0.0013598575 -0.0016546135 -0.0018694195 -485.72082 0 643300 -485.72082 -485.72082 9.741559e-06 1.2985891e-05 8.4543043e-06 7.7844815e-06 -485.72082 0 643400 -485.72082 -485.72082 2.7328007e-08 1.0110763e-08 7.6306871e-08 -4.4336129e-09 -485.72082 0 643411 -485.72082 -485.72082 -2.4358587e-08 -1.0358801e-08 -3.6785716e-08 -2.5931243e-08 -485.72082 0 Loop time of 12.3532 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.719900083 -485.720822275 -485.720822275 Force two-norm initial, final = 0.725935 3.8975e-11 Force max component initial, final = 0.51802 2.92471e-11 Final line search alpha, max atom move = 1 2.92471e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 87.56 Neigh | 0.43058 | 0.43058 | 0.43058 | 0.0 | 3.49 Comm | 0.39675 | 0.39675 | 0.39675 | 0.0 | 3.21 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.18 Other | | 0.6875 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 643411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643411 -485.67634 -485.67634 117.23975 -310.77362 197.33876 465.1541 -485.67634 0 643500 -485.67678 -485.67678 3.2424601 16.227042 0.60386963 -7.1035312 -485.67678 0 643600 -485.67678 -485.67678 -0.1774429 -0.29254327 -0.26499088 0.02520547 -485.67678 0 643700 -485.67678 -485.67678 -0.091646529 -0.34308877 0.040117055 0.028032131 -485.67678 0 643800 -485.67678 -485.67678 0.041629203 0.11905497 -0.14023458 0.14606722 -485.67678 0 643900 -485.67678 -485.67678 0.0040923421 0.003134775 0.0045311322 0.0046111191 -485.67678 0 644000 -485.67678 -485.67678 -6.2653722e-06 -5.7633892e-06 1.4373587e-05 -2.7406314e-05 -485.67678 0 644100 -485.67678 -485.67678 -1.5944743e-07 3.5036495e-08 -3.9818249e-07 -1.1519628e-07 -485.67678 0 644108 -485.67678 -485.67678 -6.3984331e-08 1.0206442e-09 -3.0291306e-08 -1.6268233e-07 -485.67678 0 Loop time of 13.6527 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 = -485.676342997 -485.676781336 -485.676781336 Force two-norm initial, final = 0.486536 1.54223e-10 Force max component initial, final = 0.369866 1.29351e-10 Final line search alpha, max atom move = 1 1.29351e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.241 | 12.241 | 12.241 | 0.0 | 89.66 Neigh | 0.35002 | 0.35002 | 0.35002 | 0.0 | 2.56 Comm | 0.2999 | 0.2999 | 0.2999 | 0.0 | 2.20 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.01 Other | | 0.7599 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 644108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644108 -485.65683 -485.65683 56.581941 -133.27398 97.384002 205.6358 -485.65683 0 644200 -485.65693 -485.65693 2.7210915 10.469203 -3.57097 1.2650414 -485.65693 0 644300 -485.65693 -485.65693 0.10237513 -0.63410938 1.2172155 -0.27598071 -485.65693 0 644400 -485.65693 -485.65693 -0.37535617 -0.030289214 -0.66708428 -0.42869502 -485.65693 0 644500 -485.65693 -485.65693 -0.0011057854 -0.0043507391 -0.0079438299 0.0089772129 -485.65693 0 644600 -485.65693 -485.65693 -0.00011965173 0.00012279326 9.7416172e-05 -0.00057916463 -485.65693 0 644601 -485.65693 -485.65693 0.0053740498 0.0067735168 0.0048674435 0.0044811892 -485.65693 0 Loop time of 9.60836 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.656833367 -485.6569302 -485.6569302 Force two-norm initial, final = 0.217056 7.5762e-06 Force max component initial, final = 0.163522 5.38675e-06 Final line search alpha, max atom move = 1 5.38675e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3017 | 8.3017 | 8.3017 | 0.0 | 86.40 Neigh | 0.21658 | 0.21658 | 0.21658 | 0.0 | 2.25 Comm | 0.31493 | 0.31493 | 0.31493 | 0.0 | 3.28 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.01 Other | | 0.7738 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 644601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644601 -485.66224 -485.66224 -13.705448 44.601975 -30.403625 -55.314693 -485.66224 0 644700 -485.66226 -485.66226 1.3219133 3.8850598 -2.7480006 2.8286806 -485.66226 0 644800 -485.66226 -485.66226 2.4759096 1.634211 3.5817762 2.2117415 -485.66226 0 644900 -485.66226 -485.66226 -1.6994448 -1.7467444 -2.0250285 -1.3265615 -485.66226 0 644988 -485.66226 -485.66226 0.0020236694 -0.011433657 0.028173567 -0.010668902 -485.66226 0 Loop time of 7.46707 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.662241524 -485.662259081 -485.662259081 Force two-norm initial, final = 0.0661612 2.9537e-05 Force max component initial, final = 0.043988 2.24045e-05 Final line search alpha, max atom move = 1 2.24045e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8797 | 6.8797 | 6.8797 | 0.0 | 92.13 Neigh | 0.073628 | 0.073628 | 0.073628 | 0.0 | 0.99 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 2.22 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.01 Other | | 0.3471 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644988 -485.69206 -485.69206 -53.567652 249.35717 -129.46662 -280.59351 -485.69206 0 645000 -485.69223 -485.69223 -33.37096 -42.151847 -23.387562 -34.57347 -485.69223 0 645100 -485.69226 -485.69226 0.27366257 3.9984862 -1.2103084 -1.9671901 -485.69226 0 645200 -485.69226 -485.69226 0.44555063 0.8481947 0.16190076 0.32655643 -485.69226 0 645300 -485.69226 -485.69226 0.138728 0.079897653 0.30323467 0.033051668 -485.69226 0 645400 -485.69226 -485.69226 -0.034187198 -0.016552362 -0.047089271 -0.038919961 -485.69226 0 645500 -485.69226 -485.69226 -0.00028544884 -0.00088198171 -0.00024063542 0.00026627061 -485.69226 0 645600 -485.69226 -485.69226 -2.0601394e-08 3.0509176e-07 2.4253574e-07 -6.0943168e-07 -485.69226 0 645700 -485.69226 -485.69226 4.3806012e-09 1.7109811e-08 9.1862686e-09 -1.3154276e-08 -485.69226 0 645759 -485.69226 -485.69226 -3.1356942e-10 -1.6655243e-09 1.6944491e-09 -9.6963307e-10 -485.69226 0 Loop time of 14.9483 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.692063589 -485.692261322 -485.692261322 Force two-norm initial, final = 0.32628 3.56492e-12 Force max component initial, final = 0.223135 1.34748e-12 Final line search alpha, max atom move = 1 1.34748e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 87.33 Neigh | 0.26583 | 0.26583 | 0.26583 | 0.0 | 1.78 Comm | 0.47107 | 0.47107 | 0.47107 | 0.0 | 3.15 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.15 Other | | 1.135 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 645759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645759 -485.74465 -485.74465 -122.14229 397.34287 -229.57858 -534.19116 -485.74465 0 645800 -485.74524 -485.74524 -4.9400715 -0.57258592 -5.4267299 -8.8208986 -485.74524 0 645900 -485.74527 -485.74527 -1.3719694 -0.7678573 -1.5702328 -1.7778181 -485.74527 0 646000 -485.74527 -485.74527 -1.1065837 -1.1461086 1.2517518 -3.4253943 -485.74527 0 646100 -485.74527 -485.74527 -0.42129347 -0.28381377 0.48362936 -1.463696 -485.74527 0 646200 -485.74527 -485.74527 -0.037078226 -0.052487269 -0.062824792 0.0040773843 -485.74527 0 646300 -485.74527 -485.74527 -2.407165e-05 -0.00082140997 0.00079766325 -4.8468231e-05 -485.74527 0 646400 -485.74527 -485.74527 4.3054412e-05 6.2921711e-05 2.1502619e-05 4.4738907e-05 -485.74527 0 646500 -485.74527 -485.74527 8.7372895e-08 6.1390168e-07 -4.2913814e-07 7.7355142e-08 -485.74527 0 646600 -485.74527 -485.74527 2.1060369e-08 1.4426384e-07 -4.1475832e-08 -3.9606902e-08 -485.74527 0 646640 -485.74527 -485.74527 -3.4003954e-09 1.1009839e-08 1.0177268e-08 -3.1388293e-08 -485.74527 0 Loop time of 17.0632 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 = -485.744647174 -485.745273977 -485.745273977 Force two-norm initial, final = 0.577785 2.81041e-11 Force max component initial, final = 0.424787 2.49612e-11 Final line search alpha, max atom move = 1 2.49612e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.657 | 15.657 | 15.657 | 0.0 | 91.76 Neigh | 0.24766 | 0.24766 | 0.24766 | 0.0 | 1.45 Comm | 0.31684 | 0.31684 | 0.31684 | 0.0 | 1.86 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.042693 | 0.042693 | 0.042693 | 0.0 | 0.25 Other | | 0.7989 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 646640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646640 -485.81662 -485.81662 -137.7788 595.7705 -315.71958 -693.38731 -485.81662 0 646700 -485.81769 -485.81769 -49.0375 -25.530912 -98.11108 -23.470509 -485.81769 0 646800 -485.81775 -485.81775 -0.80875273 5.2989936 -0.29794394 -7.4273079 -485.81775 0 646900 -485.81775 -485.81775 0.57082775 -1.1898101 -0.29662777 3.1989212 -485.81775 0 647000 -485.81775 -485.81775 0.60422116 0.081517282 2.080687 -0.34954078 -485.81775 0 647100 -485.81775 -485.81775 0.00015526992 -0.0023040568 0.0076736905 -0.0049038239 -485.81775 0 647200 -485.81775 -485.81775 0.00068934683 -0.00021171616 -0.0010014234 0.0032811801 -485.81775 0 647214 -485.81775 -485.81775 6.3486514e-05 0.00044542991 -0.00012626109 -0.00012870928 -485.81775 0 Loop time of 11.7043 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.816622075 -485.817753363 -485.817753363 Force two-norm initial, final = 0.79233 7.10606e-07 Force max component initial, final = 0.551337 3.54074e-07 Final line search alpha, max atom move = 1 3.54074e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7104 | 9.7104 | 9.7104 | 0.0 | 82.96 Neigh | 0.6081 | 0.6081 | 0.6081 | 0.0 | 5.20 Comm | 0.42934 | 0.42934 | 0.42934 | 0.0 | 3.67 Output | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.14 Modify | 0.037921 | 0.037921 | 0.037921 | 0.0 | 0.32 Other | | 0.902 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 647214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647214 -485.903 -485.903 -159.04095 737.38439 -393.54007 -820.96718 -485.903 0 647300 -485.90459 -485.90459 26.020651 45.193595 37.175028 -4.3066704 -485.90459 0 647400 -485.90462 -485.90462 0.37130201 0.062633942 6.4088728 -5.3576007 -485.90462 0 647500 -485.90462 -485.90462 -1.4859791 -0.31759818 -1.1771538 -2.9631853 -485.90462 0 647600 -485.90462 -485.90462 -0.2031088 -0.25638297 -0.12715081 -0.22579261 -485.90462 0 647700 -485.90462 -485.90462 -0.0082498657 0.068457576 0.02094587 -0.11415304 -485.90462 0 647800 -485.90462 -485.90462 -0.00050786222 -0.00068377475 -0.0012110967 0.0003712848 -485.90462 0 647900 -485.90462 -485.90462 0.00011704815 0.00014590191 0.00010215999 0.00010308255 -485.90462 0 648000 -485.90462 -485.90462 -2.2628816e-08 -1.2491084e-07 -1.5349697e-08 7.2374089e-08 -485.90462 0 648053 -485.90462 -485.90462 1.5805886e-08 1.1116329e-08 9.6659264e-09 2.6635403e-08 -485.90462 0 Loop time of 16.7788 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 = -485.902995334 -485.904622842 -485.904622842 Force two-norm initial, final = 0.95855 3.31845e-11 Force max component initial, final = 0.65272 2.1179e-11 Final line search alpha, max atom move = 1 2.1179e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.617 | 14.617 | 14.617 | 0.0 | 87.11 Neigh | 0.78144 | 0.78144 | 0.78144 | 0.0 | 4.66 Comm | 0.42207 | 0.42207 | 0.42207 | 0.0 | 2.52 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.12 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.01 Other | | 0.9362 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 648053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648053 -485.99668 -485.99668 -209.72506 782.08702 -488.06525 -923.19694 -485.99668 0 648100 -485.99856 -485.99856 29.606836 30.263189 17.005825 41.551494 -485.99856 0 648200 -485.99865 -485.99865 12.449313 11.632636 7.7528842 17.962417 -485.99865 0 648300 -485.99865 -485.99865 0.20868903 0.08066522 0.054896813 0.49050505 -485.99865 0 648400 -485.99865 -485.99865 0.012162359 0.022776951 0.0083012103 0.0054089167 -485.99865 0 648500 -485.99865 -485.99865 -1.0675289e-05 -1.3282014e-05 -7.9477414e-06 -1.0796111e-05 -485.99865 0 648600 -485.99865 -485.99865 -8.7148322e-08 -1.0463495e-07 -1.958929e-08 -1.3722073e-07 -485.99865 0 648700 -485.99865 -485.99865 1.5151732e-09 2.3935487e-09 3.765236e-09 -1.6132652e-09 -485.99865 0 648714 -485.99865 -485.99865 -2.3039714e-09 -2.8362555e-09 -2.4447032e-09 -1.6309554e-09 -485.99865 0 Loop time of 13.1672 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.996677186 -485.998653565 -485.998653565 Force two-norm initial, final = 1.06578 6.20321e-12 Force max component initial, final = 0.733918 2.25378e-12 Final line search alpha, max atom move = 1 2.25378e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 88.01 Neigh | 0.57533 | 0.57533 | 0.57533 | 0.0 | 4.37 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 1.50 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.16 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.7845 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648714 -486.08825 -486.08825 -182.95585 868.86487 -550.34311 -867.3893 -486.08825 0 648800 -486.09012 -486.09012 58.28945 64.345621 81.8882 28.634529 -486.09012 0 648900 -486.09014 -486.09014 -6.5434259 -6.4451163 -3.2157391 -9.9694222 -486.09014 0 649000 -486.09014 -486.09014 -0.091741865 -0.33954005 -1.3455816 1.4098961 -486.09014 0 649100 -486.09014 -486.09014 0.33026651 0.84686454 0.074533983 0.069400994 -486.09014 0 649200 -486.09014 -486.09014 0.0067424769 0.010556799 0.0010742237 0.0085964083 -486.09014 0 649300 -486.09014 -486.09014 -5.6704135e-07 6.4042135e-07 -1.4048958e-05 1.1707412e-05 -486.09014 0 649400 -486.09014 -486.09014 -8.8339704e-07 -2.9334465e-08 -1.412154e-06 -1.2087027e-06 -486.09014 0 649500 -486.09014 -486.09014 -2.5597901e-09 1.3647673e-08 -1.1870751e-08 -9.4562922e-09 -486.09014 0 649600 -486.09014 -486.09014 1.8387013e-08 1.5044583e-08 3.7759983e-08 2.3564735e-09 -486.09014 0 649653 -486.09014 -486.09014 -7.8263496e-10 -8.0160483e-09 1.9925786e-09 3.6755648e-09 -486.09014 0 Loop time of 18.3852 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088251106 -486.090141271 -486.090141271 Force two-norm initial, final = 1.09553 8.08508e-12 Force max component initial, final = 0.690634 6.36879e-12 Final line search alpha, max atom move = 1 6.36879e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.515 | 16.515 | 16.515 | 0.0 | 89.83 Neigh | 0.50808 | 0.50808 | 0.50808 | 0.0 | 2.76 Comm | 0.39372 | 0.39372 | 0.39372 | 0.0 | 2.14 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.12 Other | | 0.9452 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 649653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649653 -486.16678 -486.16678 -175.42305 839.29239 -591.05262 -774.50893 -486.16678 0 649700 -486.16817 -486.16817 -42.714561 5.8102328 -93.469039 -40.484875 -486.16817 0 649800 -486.16825 -486.16825 -6.4875423 -13.949515 -5.9748651 0.46175304 -486.16825 0 649900 -486.16826 -486.16826 -0.60382826 -1.8812293 0.38836468 -0.31862014 -486.16826 0 650000 -486.16826 -486.16826 0.1699159 0.22543797 0.089387067 0.19492267 -486.16826 0 650100 -486.16826 -486.16826 0.0017044819 0.0018907627 0.0014264032 0.0017962797 -486.16826 0 650147 -486.16826 -486.16826 -0.0018842311 -0.0021483561 -0.0016283714 -0.0018759659 -486.16826 0 Loop time of 10.0207 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.166777991 -486.16825525 -486.16825525 Force two-norm initial, final = 1.04229 2.62014e-06 Force max component initial, final = 0.66705 1.7067e-06 Final line search alpha, max atom move = 1 1.7067e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4695 | 8.4695 | 8.4695 | 0.0 | 84.52 Neigh | 0.60329 | 0.60329 | 0.60329 | 0.0 | 6.02 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 2.01 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Other | | 0.7457 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 650147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650147 -486.22007 -486.22007 -122.59793 784.76871 -620.77 -531.7925 -486.22007 0 650200 -486.22083 -486.22083 13.561576 69.445763 38.86129 -67.622327 -486.22083 0 650300 -486.22086 -486.22086 -3.3272617 -0.88658125 -4.1193949 -4.975809 -486.22086 0 650400 -486.22086 -486.22086 -0.56291507 -0.37606268 -2.8037384 1.4910559 -486.22086 0 650500 -486.22086 -486.22086 -0.0096466669 1.2807463 -1.2682791 -0.041407214 -486.22086 0 650600 -486.22086 -486.22086 -0.019288217 0.28128898 -0.17894171 -0.16021192 -486.22086 0 650700 -486.22086 -486.22086 0.010728289 -0.095364161 0.062140133 0.065408895 -486.22086 0 650800 -486.22086 -486.22086 0.0055696384 0.0067585509 0.0043164098 0.0056339544 -486.22086 0 650900 -486.22086 -486.22086 -2.4113395e-05 -5.9711203e-05 1.2103153e-05 -2.4732135e-05 -486.22086 0 651000 -486.22086 -486.22086 -1.2181173e-08 -1.7845243e-08 -2.0296813e-08 1.5985376e-09 -486.22086 0 651004 -486.22086 -486.22086 1.0718145e-08 1.5725516e-08 3.7936844e-09 1.2635233e-08 -486.22086 0 Loop time of 16.9158 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.220065225 -486.220863507 -486.220863507 Force two-norm initial, final = 0.911486 2.26082e-11 Force max component initial, final = 0.623652 1.2492e-11 Final line search alpha, max atom move = 1 1.2492e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.796 | 14.796 | 14.796 | 0.0 | 87.47 Neigh | 0.80162 | 0.80162 | 0.80162 | 0.0 | 4.74 Comm | 0.53152 | 0.53152 | 0.53152 | 0.0 | 3.14 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.018136 | 0.018136 | 0.018136 | 0.0 | 0.11 Other | | 0.7681 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 651004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651004 -486.2368 -486.2368 -31.429715 669.3602 -600.60438 -163.04497 -486.2368 0 651100 -486.23702 -486.23702 11.287175 14.895355 8.0443938 10.921776 -486.23702 0 651200 -486.23702 -486.23702 -0.26535861 1.224299 -3.1382202 1.1178453 -486.23702 0 651300 -486.23702 -486.23702 -1.726739 -2.7481699 -4.3253625 1.8933154 -486.23702 0 651400 -486.23702 -486.23702 0.022579686 -0.043038585 0.017352563 0.093425081 -486.23702 0 651500 -486.23702 -486.23702 -0.0046991884 -0.014621324 -0.015141016 0.015664776 -486.23702 0 651600 -486.23702 -486.23702 0.027331859 0.021368505 0.029893926 0.030733145 -486.23702 0 651684 -486.23702 -486.23702 0.0075255931 0.0081890387 0.01333828 0.0010494608 -486.23702 0 Loop time of 13.1341 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.23679725 -486.237022417 -486.237022417 Force two-norm initial, final = 0.728268 1.71438e-05 Force max component initial, final = 0.5319 1.06016e-05 Final line search alpha, max atom move = 1 1.06016e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.081 | 12.081 | 12.081 | 0.0 | 91.98 Neigh | 0.20201 | 0.20201 | 0.20201 | 0.0 | 1.54 Comm | 0.22355 | 0.22355 | 0.22355 | 0.0 | 1.70 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.021804 | 0.021804 | 0.021804 | 0.0 | 0.17 Other | | 0.6058 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 651684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651684 -486.2086 -486.2086 59.896418 496.17349 -570.07256 253.58832 -486.2086 0 651700 -486.20884 -486.20884 21.766306 42.906813 84.200656 -61.808551 -486.20884 0 651800 -486.20887 -486.20887 0.98719505 -5.9294203 2.7820146 6.1089909 -486.20887 0 651900 -486.20888 -486.20888 -0.51628955 2.8007479 -2.5303539 -1.8192627 -486.20888 0 652000 -486.20888 -486.20888 -0.24389051 -0.635482 0.090653026 -0.18684256 -486.20888 0 652100 -486.20888 -486.20888 -0.0091977413 -0.095345002 0.0074900035 0.060261774 -486.20888 0 652200 -486.20888 -486.20888 0.00010568859 4.6532782e-05 0.00032592652 -5.5393522e-05 -486.20888 0 652300 -486.20888 -486.20888 2.2613906e-05 2.5297614e-05 -1.5628346e-05 5.8172451e-05 -486.20888 0 652400 -486.20888 -486.20888 -2.761505e-07 -3.8151029e-07 -4.1882984e-07 -2.8111364e-08 -486.20888 0 652500 -486.20888 -486.20888 -3.4314113e-09 -4.2739356e-09 5.7301994e-09 -1.1750498e-08 -486.20888 0 652546 -486.20888 -486.20888 -1.4789108e-08 -1.1246385e-08 -2.0109722e-08 -1.3011219e-08 -486.20888 0 Loop time of 16.6442 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.208599076 -486.208875972 -486.208875972 Force two-norm initial, final = 0.638619 2.17183e-11 Force max component initial, final = 0.452994 1.59839e-11 Final line search alpha, max atom move = 1 1.59839e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.231 | 14.231 | 14.231 | 0.0 | 85.50 Neigh | 0.22411 | 0.22411 | 0.22411 | 0.0 | 1.35 Comm | 0.56518 | 0.56518 | 0.56518 | 0.0 | 3.40 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.042666 | 0.042666 | 0.042666 | 0.0 | 0.26 Other | | 1.581 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 652546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652546 -486.13196 -486.13196 163.62024 253.2842 -508.30606 745.88259 -486.13196 0 652600 -486.13321 -486.13321 -20.417675 -50.381433 -9.3123834 -1.5592085 -486.13321 0 652700 -486.13325 -486.13325 1.9902162 6.9812015 2.5636123 -3.5741652 -486.13325 0 652800 -486.13325 -486.13325 -0.26735735 -0.87620675 -0.20794597 0.28208066 -486.13325 0 652900 -486.13325 -486.13325 0.0027707568 0.0056101046 -0.0038194155 0.0065215814 -486.13325 0 653000 -486.13325 -486.13325 -0.042953297 -0.15605208 0.0090361351 0.01815605 -486.13325 0 653100 -486.13325 -486.13325 -0.0039305279 0.016822146 0.024444475 -0.053058205 -486.13325 0 653200 -486.13325 -486.13325 0.00032680375 -0.000555491 -0.00044808032 0.0019839826 -486.13325 0 653300 -486.13325 -486.13325 -2.735242e-05 0.00084801532 -0.00014758208 -0.0007824905 -486.13325 0 653400 -486.13325 -486.13325 6.4304708e-08 4.5992322e-08 8.8679252e-08 5.824255e-08 -486.13325 0 653442 -486.13325 -486.13325 -1.9405717e-08 -1.0378211e-08 -2.3405286e-08 -2.4433654e-08 -486.13325 0 Loop time of 17.3439 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.131960342 -486.133254979 -486.133254979 Force two-norm initial, final = 0.772832 3.15351e-11 Force max component initial, final = 0.592717 1.94144e-11 Final line search alpha, max atom move = 1 1.94144e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 88.37 Neigh | 0.35439 | 0.35439 | 0.35439 | 0.0 | 2.04 Comm | 0.54816 | 0.54816 | 0.54816 | 0.0 | 3.16 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 0.01 Other | | 1.112 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653442 -486.00977 -486.00977 259.37092 20.946589 -435.45585 1192.622 -486.00977 0 653500 -486.01282 -486.01282 -67.615784 -53.517136 -113.88603 -35.444185 -486.01282 0 653600 -486.01296 -486.01296 14.088992 19.778821 7.0918811 15.396274 -486.01296 0 653700 -486.01296 -486.01296 -1.9723331 -3.1358965 2.2114656 -4.9925685 -486.01296 0 653800 -486.01296 -486.01296 -0.013546724 -0.18309625 -0.073033933 0.21549001 -486.01296 0 653900 -486.01296 -486.01296 -0.061059229 -0.012285974 -0.18779133 0.016899614 -486.01296 0 654000 -486.01296 -486.01296 0.0075752208 0.0012094512 0.0024593586 0.019056853 -486.01296 0 654100 -486.01296 -486.01296 -2.2985457e-05 -1.2904503e-05 -2.104832e-05 -3.5003548e-05 -486.01296 0 654200 -486.01296 -486.01296 -1.0645146e-06 -1.0418863e-06 -1.2435737e-06 -9.0808392e-07 -486.01296 0 654300 -486.01296 -486.01296 5.4703184e-09 3.1760068e-09 5.0158688e-10 1.2733362e-08 -486.01296 0 654353 -486.01296 -486.01296 -1.6916397e-09 -4.7418353e-09 -3.6614158e-09 3.3283319e-09 -486.01296 0 Loop time of 18.4007 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.009772134 -486.012964046 -486.012964046 Force two-norm initial, final = 1.06142 1.29518e-11 Force max component initial, final = 0.947811 3.76916e-12 Final line search alpha, max atom move = 1 3.76916e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.681 | 15.681 | 15.681 | 0.0 | 85.22 Neigh | 1.2636 | 1.2636 | 1.2636 | 0.0 | 6.87 Comm | 0.50572 | 0.50572 | 0.50572 | 0.0 | 2.75 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0020072 | 0.0020072 | 0.0020072 | 0.0 | 0.01 Other | | 0.9477 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654353 -485.85048 -485.85048 336.05018 -223.56737 -374.85814 1606.5761 -485.85048 0 654400 -485.85565 -485.85565 -19.027122 -18.273801 -25.012425 -13.795139 -485.85565 0 654500 -485.85588 -485.85588 -1.5634309 -2.5302396 -2.2875638 0.12751062 -485.85588 0 654600 -485.85589 -485.85589 -2.8388154 -4.1749759 -3.6344419 -0.70702843 -485.85589 0 654700 -485.85589 -485.85589 0.71884475 1.5556231 0.65322783 -0.052316722 -485.85589 0 654800 -485.85589 -485.85589 -0.24705516 0.073161018 -0.14295724 -0.67136925 -485.85589 0 654900 -485.85589 -485.85589 -0.0021654949 0.0014208463 -0.19933897 0.19142163 -485.85589 0 655000 -485.85589 -485.85589 -0.010138545 -0.016029522 -0.017265852 0.0028797402 -485.85589 0 655100 -485.85589 -485.85589 -0.0082134894 -0.0072349333 -0.0094892977 -0.007916237 -485.85589 0 655146 -485.85589 -485.85589 -8.4190999e-05 -0.00047046997 0.00045301177 -0.00023511479 -485.85589 0 Loop time of 15.6591 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 = -485.850478255 -485.855886221 -485.855886221 Force two-norm initial, final = 1.39293 5.70171e-07 Force max component initial, final = 1.277 3.7408e-07 Final line search alpha, max atom move = 1 3.7408e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.049 | 13.049 | 13.049 | 0.0 | 83.34 Neigh | 0.59731 | 0.59731 | 0.59731 | 0.0 | 3.81 Comm | 0.37185 | 0.37185 | 0.37185 | 0.0 | 2.37 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.01 Other | | 1.638 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 655146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655146 -485.66498 -485.66498 409.94376 -404.46324 -304.86399 1939.1585 -485.66498 0 655200 -485.67221 -485.67221 38.26078 147.41648 24.959577 -57.593722 -485.67221 0 655300 -485.67245 -485.67245 1.5369619 3.5763986 0.80075628 0.23373078 -485.67245 0 655400 -485.67245 -485.67245 0.71767161 -0.16615511 1.4933427 0.82582721 -485.67245 0 655500 -485.67245 -485.67245 -0.010811971 0.04513233 -0.061201147 -0.016367096 -485.67245 0 655600 -485.67245 -485.67245 -7.8559248e-05 -8.6053778e-05 -7.0334859e-05 -7.9289106e-05 -485.67245 0 655700 -485.67245 -485.67245 9.1973335e-08 1.1341445e-06 -1.0514673e-06 1.932428e-07 -485.67245 0 655800 -485.67245 -485.67245 1.5249008e-08 6.5898115e-08 2.9085847e-08 -4.9236937e-08 -485.67245 0 655810 -485.67245 -485.67245 2.0386485e-08 5.2215449e-08 2.0220026e-08 -1.1276021e-08 -485.67245 0 Loop time of 13.1592 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.664978892 -485.672450075 -485.672450075 Force two-norm initial, final = 1.67407 4.66697e-11 Force max component initial, final = 1.54166 4.15304e-11 Final line search alpha, max atom move = 1 4.15304e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.977 | 10.977 | 10.977 | 0.0 | 83.42 Neigh | 0.49942 | 0.49942 | 0.49942 | 0.0 | 3.80 Comm | 0.38485 | 0.38485 | 0.38485 | 0.0 | 2.92 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.17 Other | | 1.276 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 655810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655810 -485.46593 -485.46593 442.49999 -558.69501 -216.35659 2102.5516 -485.46593 0 655900 -485.47452 -485.47452 -1.6723323 23.588608 -42.72013 14.114526 -485.47452 0 656000 -485.47457 -485.47457 6.3722011 2.0796522 4.2654385 12.771513 -485.47457 0 656100 -485.47457 -485.47457 -0.86336997 -2.3795268 1.2272073 -1.4377904 -485.47457 0 656200 -485.47457 -485.47457 0.0055056485 -0.06243812 0.095086071 -0.016131005 -485.47457 0 656300 -485.47457 -485.47457 0.0016414064 -0.01169093 -3.2273426e-05 0.016647423 -485.47457 0 656400 -485.47457 -485.47457 0.00016831053 0.00018797317 0.00019468566 0.00012227275 -485.47457 0 656500 -485.47457 -485.47457 6.6007928e-06 3.2256358e-05 1.1986927e-05 -2.4440907e-05 -485.47457 0 656600 -485.47457 -485.47457 -7.0919909e-08 1.4317563e-08 -1.0028136e-07 -1.2679593e-07 -485.47457 0 656696 -485.47457 -485.47457 -2.4133093e-08 2.882097e-09 -3.0255133e-09 -7.2255862e-08 -485.47457 0 Loop time of 17.5522 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 = -485.465934659 -485.474570951 -485.474570951 Force two-norm initial, final = 1.82577 5.90387e-11 Force max component initial, final = 1.67197 5.74466e-11 Final line search alpha, max atom move = 1 5.74466e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.521 | 15.521 | 15.521 | 0.0 | 88.43 Neigh | 0.68164 | 0.68164 | 0.68164 | 0.0 | 3.88 Comm | 0.38866 | 0.38866 | 0.38866 | 0.0 | 2.21 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.01 Other | | 0.9588 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 91 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 : 656696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656696 -485.26491 -485.26491 445.44966 -675.19242 -155.06253 2166.6039 -485.26491 0 656700 -485.27074 -485.27074 479.02926 929.51216 -71.126752 578.70238 -485.27074 0 656800 -485.27378 -485.27378 -3.7720981 0.10518902 -11.635163 0.21367954 -485.27378 0 656900 -485.27381 -485.27381 0.93170455 6.4831329 2.4601837 -6.1482029 -485.27381 0 657000 -485.27381 -485.27381 0.21716265 0.18208834 -0.70805786 1.1774575 -485.27381 0 657100 -485.27381 -485.27381 0.085880608 0.057468084 -0.091906213 0.29207995 -485.27381 0 657200 -485.27381 -485.27381 0.013390005 -0.014836295 0.08646874 -0.03146243 -485.27381 0 657300 -485.27381 -485.27381 0.023168213 0.027265301 0.02044553 0.021793808 -485.27381 0 657400 -485.27381 -485.27381 -0.00014191501 -0.001404224 0.0014016469 -0.00042316787 -485.27381 0 657500 -485.27381 -485.27381 5.7600301e-08 2.2783984e-07 3.1576687e-07 -3.7080581e-07 -485.27381 0 657600 -485.27381 -485.27381 -4.5952454e-08 -9.4625338e-08 -6.7446551e-09 -3.648737e-08 -485.27381 0 657608 -485.27381 -485.27381 -6.4918422e-09 -3.2783511e-08 -1.7734348e-08 3.1042332e-08 -485.27381 0 Loop time of 17.8885 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.264911915 -485.273809158 -485.273809158 Force two-norm initial, final = 1.89653 3.90869e-11 Force max component initial, final = 1.72338 2.60912e-11 Final line search alpha, max atom move = 1 2.60912e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.799 | 15.799 | 15.799 | 0.0 | 88.32 Neigh | 0.53821 | 0.53821 | 0.53821 | 0.0 | 3.01 Comm | 0.60448 | 0.60448 | 0.60448 | 0.0 | 3.38 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 0.9441 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 657608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657608 -485.22265 -485.22265 126.73109 7.532835 -184.99498 557.65542 -485.22265 0 657700 -485.22322 -485.22322 -1.8482678 -2.5132019 -4.1881967 1.1565953 -485.22322 0 657800 -485.22322 -485.22322 0.85026616 0.52797104 2.7031309 -0.6803035 -485.22322 0 657900 -485.22322 -485.22322 -0.5915504 -0.27780134 -1.0319296 -0.46492029 -485.22322 0 658000 -485.22322 -485.22322 -0.0047104202 0.0078063112 0.0041546725 -0.026092244 -485.22322 0 658002 -485.22322 -485.22322 -0.10272886 -0.16005717 -0.12211335 -0.026016066 -485.22322 0 Loop time of 7.65946 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 = -485.222650536 -485.223224851 -485.223224851 Force two-norm initial, final = 0.48809 0.000163111 Force max component initial, final = 0.443705 0.000127361 Final line search alpha, max atom move = 1 0.000127361 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1672 | 7.1672 | 7.1672 | 0.0 | 93.57 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 1.38 Comm | 0.13129 | 0.13129 | 0.13129 | 0.0 | 1.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.021266 | 0.021266 | 0.021266 | 0.0 | 0.28 Other | | 0.234 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 658002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658002 -485.01616 -485.01616 436.97794 -715.44695 -148.60353 2174.9843 -485.01616 0 658100 -485.02484 -485.02484 -92.143087 -29.879239 -30.902883 -215.64714 -485.02484 0 658200 -485.0249 -485.0249 0.35484861 0.60914189 0.37194072 0.083463217 -485.0249 0 658300 -485.0249 -485.0249 -0.1608378 -0.043953241 -0.56886544 0.13030528 -485.0249 0 658400 -485.0249 -485.0249 -0.014946101 -0.010729421 -0.019183544 -0.014925338 -485.0249 0 658500 -485.0249 -485.0249 0.00047449884 0.0018612743 -0.0023474182 0.0019096404 -485.0249 0 658600 -485.0249 -485.0249 0.0016310285 0.001927322 -0.00063947774 0.0036052412 -485.0249 0 658700 -485.0249 -485.0249 0.0011734319 0.0099368509 -0.00010092668 -0.0063156284 -485.0249 0 658800 -485.0249 -485.0249 -2.8558319e-07 -3.309796e-07 -2.1576184e-07 -3.1000814e-07 -485.0249 0 658893 -485.0249 -485.0249 8.9051491e-09 8.034856e-09 7.0878374e-09 1.1592754e-08 -485.0249 0 Loop time of 17.4978 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.016158175 -485.024903255 -485.024903255 Force two-norm initial, final = 1.91117 1.84744e-11 Force max component initial, final = 1.7307 9.2231e-12 Final line search alpha, max atom move = 1 9.2231e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 86.15 Neigh | 0.61375 | 0.61375 | 0.61375 | 0.0 | 3.51 Comm | 0.45668 | 0.45668 | 0.45668 | 0.0 | 2.61 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.022385 | 0.022385 | 0.022385 | 0.0 | 0.13 Other | | 1.33 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 658893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658893 -484.83601 -484.83601 389.36854 -720.88243 -116.6567 2005.6448 -484.83601 0 658900 -484.8412 -484.8412 387.98047 264.70775 -206.1386 1105.3723 -484.8412 0 659000 -484.84326 -484.84326 42.022472 41.72703 73.267411 11.072974 -484.84326 0 659100 -484.84328 -484.84328 -2.9533572 2.0593118 -0.84203813 -10.077345 -484.84328 0 659200 -484.84328 -484.84328 0.084763693 1.292174 -1.5979549 0.56007196 -484.84328 0 659300 -484.84328 -484.84328 2.2918467e-05 -0.0020891181 -0.0013495038 0.0035073773 -484.84328 0 659400 -484.84328 -484.84328 -3.8780427e-07 -8.0666422e-05 1.0131784e-05 6.9371226e-05 -484.84328 0 659500 -484.84328 -484.84328 3.6773956e-08 9.439708e-07 -1.4010237e-06 5.6737475e-07 -484.84328 0 659600 -484.84328 -484.84328 3.6843573e-10 9.0375016e-09 -4.749141e-08 3.9559216e-08 -484.84328 0 659700 -484.84328 -484.84328 1.3657607e-09 2.0260275e-09 2.110934e-09 -3.9679433e-11 -484.84328 0 659800 -484.84328 -484.84328 -2.8424683e-09 -6.4717024e-09 2.04743e-09 -4.1031326e-09 -484.84328 0 659865 -484.84328 -484.84328 -2.5178955e-11 -2.9981442e-09 1.2534234e-10 2.797265e-09 -484.84328 0 Loop time of 19.0493 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.836008915 -484.843282155 -484.843282155 Force two-norm initial, final = 1.7762 4.02193e-12 Force max component initial, final = 1.59644 2.38762e-12 Final line search alpha, max atom move = 1 2.38762e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.984 | 16.984 | 16.984 | 0.0 | 89.16 Neigh | 0.51254 | 0.51254 | 0.51254 | 0.0 | 2.69 Comm | 0.43363 | 0.43363 | 0.43363 | 0.0 | 2.28 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 1.116 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 659865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659865 -484.67814 -484.67814 361.52122 -635.74232 -70.909076 1791.2151 -484.67814 0 659900 -484.68342 -484.68342 87.10343 115.11886 138.89344 7.2979875 -484.68342 0 660000 -484.68379 -484.68379 -4.2914157 -6.0679246 -6.0029995 -0.80332291 -484.68379 0 660100 -484.6838 -484.6838 1.6381689 3.7248527 1.4087357 -0.21908157 -484.6838 0 660200 -484.6838 -484.6838 -0.86765733 -0.94195301 -1.5702142 -0.090804768 -484.6838 0 660300 -484.6838 -484.6838 0.0007536135 -0.0036080102 0.0078918371 -0.0020229864 -484.6838 0 660400 -484.6838 -484.6838 2.0780007e-06 3.1520492e-06 5.5900205e-07 2.5229507e-06 -484.6838 0 660500 -484.6838 -484.6838 -2.625172e-08 -2.708438e-08 -2.613664e-08 -2.553414e-08 -484.6838 0 660600 -484.6838 -484.6838 -7.6259257e-09 -1.6421236e-08 -5.5822729e-09 -8.742685e-10 -484.6838 0 660656 -484.6838 -484.6838 1.2981938e-08 1.0854258e-08 -3.1049132e-09 3.1196469e-08 -484.6838 0 Loop time of 15.794 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.678136241 -484.683799507 -484.683799507 Force two-norm initial, final = 1.58148 2.65698e-11 Force max component initial, final = 1.42614 2.48353e-11 Final line search alpha, max atom move = 1 2.48353e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 85.43 Neigh | 0.72543 | 0.72543 | 0.72543 | 0.0 | 4.59 Comm | 0.53661 | 0.53661 | 0.53661 | 0.0 | 3.40 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.01 Other | | 1.037 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 660656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660656 -484.54644 -484.54644 303.52777 -548.2264 -47.48648 1506.2962 -484.54644 0 660700 -484.55025 -484.55025 -154.98792 -259.47482 -53.61203 -151.87692 -484.55025 0 660800 -484.5504 -484.5504 -0.52894411 2.6154525 -3.7019526 -0.50033225 -484.5504 0 660900 -484.5504 -484.5504 -4.0993445 -5.39209 0.1977318 -7.1036752 -484.5504 0 661000 -484.5504 -484.5504 -0.097424801 -0.087801347 -0.061394538 -0.14307852 -484.5504 0 661100 -484.5504 -484.5504 0.0033285062 0.0033759361 0.0036039333 0.0030056492 -484.5504 0 661200 -484.5504 -484.5504 -3.1137035e-07 -6.7901012e-06 3.0310739e-06 2.8249162e-06 -484.5504 0 661300 -484.5504 -484.5504 2.9251841e-08 3.9457917e-09 -2.4486915e-08 1.0829665e-07 -484.5504 0 661380 -484.5504 -484.5504 -4.3636807e-09 -1.908945e-08 -1.4383602e-08 2.038201e-08 -484.5504 0 Loop time of 14.3799 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.546438798 -484.550399963 -484.550399963 Force two-norm initial, final = 1.33261 3.53156e-11 Force max component initial, final = 1.1996 1.62306e-11 Final line search alpha, max atom move = 1 1.62306e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.612 | 12.612 | 12.612 | 0.0 | 87.71 Neigh | 0.62532 | 0.62532 | 0.62532 | 0.0 | 4.35 Comm | 0.38194 | 0.38194 | 0.38194 | 0.0 | 2.66 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.7583 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 661380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661380 -484.44353 -484.44353 246.24145 -432.70395 -32.255797 1203.6841 -484.44353 0 661400 -484.44567 -484.44567 -52.957686 -60.865594 -5.9234927 -92.083972 -484.44567 0 661500 -484.44598 -484.44598 -20.374008 -20.324375 -24.315069 -16.48258 -484.44598 0 661600 -484.44599 -484.44599 -0.36406965 2.9875176 -1.959554 -2.1201725 -484.44599 0 661700 -484.44599 -484.44599 0.59725889 0.70607698 0.19822033 0.88747937 -484.44599 0 661800 -484.44599 -484.44599 -0.49966257 -0.57327181 -0.4335068 -0.49220909 -484.44599 0 661900 -484.44599 -484.44599 -2.2309236e-06 -6.4251949e-05 0.00037515337 -0.00031759419 -484.44599 0 661968 -484.44599 -484.44599 8.5063528e-06 1.5221284e-05 4.4319043e-07 9.8545842e-06 -484.44599 0 Loop time of 11.5806 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.443529706 -484.445987659 -484.445987659 Force two-norm initial, final = 1.06172 1.68805e-08 Force max component initial, final = 0.958814 1.21283e-08 Final line search alpha, max atom move = 1 1.21283e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.426 | 10.426 | 10.426 | 0.0 | 90.03 Neigh | 0.32638 | 0.32638 | 0.32638 | 0.0 | 2.82 Comm | 0.18086 | 0.18086 | 0.18086 | 0.0 | 1.56 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.01 Other | | 0.6457 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 661968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661968 -484.3714 -484.3714 158.90881 -322.87718 -15.563387 815.16699 -484.3714 0 662000 -484.37253 -484.37253 8.953297 -54.607613 30.388537 51.078968 -484.37253 0 662100 -484.37261 -484.37261 -2.1529064 -4.293153 0.66241359 -2.8279799 -484.37261 0 662200 -484.37261 -484.37261 -4.670096 -3.6916054 -3.5024764 -6.8162062 -484.37261 0 662300 -484.37261 -484.37261 0.23621424 -0.082441856 0.027438752 0.76364582 -484.37261 0 662400 -484.37261 -484.37261 0.031459183 0.016463359 0.055268875 0.022645315 -484.37261 0 662500 -484.37261 -484.37261 -0.00024369998 -0.00047285539 -0.0019890485 0.001730804 -484.37261 0 662600 -484.37261 -484.37261 -2.114597e-05 0.0001023044 -8.8990744e-05 -7.6751565e-05 -484.37261 0 662693 -484.37261 -484.37261 2.7024398e-07 -8.0765505e-08 6.6140525e-07 2.3009219e-07 -484.37261 0 Loop time of 14.2864 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.371401571 -484.372609173 -484.372609173 Force two-norm initial, final = 0.729039 1.17144e-09 Force max component initial, final = 0.649451 5.26993e-10 Final line search alpha, max atom move = 1 5.26993e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 91.14 Neigh | 0.29735 | 0.29735 | 0.29735 | 0.0 | 2.08 Comm | 0.40889 | 0.40889 | 0.40889 | 0.0 | 2.86 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.01 Other | | 0.5575 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 662693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662693 -484.33125 -484.33125 116.74706 -152.06755 1.3609503 500.94778 -484.33125 0 662700 -484.33154 -484.33154 70.591397 230.0281 88.308425 -106.56234 -484.33154 0 662800 -484.33166 -484.33166 -2.9329974 -4.8057158 -4.485617 0.49234061 -484.33166 0 662900 -484.33167 -484.33167 0.98058573 -0.59303207 -1.4424416 4.9772309 -484.33167 0 663000 -484.33167 -484.33167 0.55338713 -0.025707572 0.48876209 1.1971069 -484.33167 0 663100 -484.33167 -484.33167 -0.0030429796 0.06396673 -0.11353416 0.040438494 -484.33167 0 663164 -484.33167 -484.33167 1.6136308e-05 -4.1351707e-05 0.00020089889 -0.00011113826 -484.33167 0 Loop time of 9.52425 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.331248847 -484.331670188 -484.331670188 Force two-norm initial, final = 0.434213 2.03212e-07 Force max component initial, final = 0.39916 1.60088e-07 Final line search alpha, max atom move = 1 1.60088e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3301 | 8.3301 | 8.3301 | 0.0 | 87.46 Neigh | 0.37506 | 0.37506 | 0.37506 | 0.0 | 3.94 Comm | 0.22287 | 0.22287 | 0.22287 | 0.0 | 2.34 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.23 Other | | 0.5746 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 663164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663164 -484.32334 -484.32334 18.252146 -28.943076 -10.554574 94.254088 -484.32334 0 663200 -484.32337 -484.32337 1.7667656 17.825065 -2.6527088 -9.8720591 -484.32337 0 663300 -484.32337 -484.32337 2.9192321 5.0849685 4.4862742 -0.81354629 -484.32337 0 663400 -484.32337 -484.32337 -0.095772923 -0.14981883 -0.15748827 0.019988332 -484.32337 0 663500 -484.32337 -484.32337 -0.0015436022 -0.0044213288 -0.0068486032 0.0066391255 -484.32337 0 663600 -484.32337 -484.32337 -1.2645991e-06 -4.1573043e-05 1.4164687e-05 2.3614558e-05 -484.32337 0 663700 -484.32337 -484.32337 -2.1696078e-06 -1.4600256e-06 -3.0763893e-06 -1.9724086e-06 -484.32337 0 663743 -484.32337 -484.32337 -4.2461235e-08 -3.6691348e-08 -4.7776695e-08 -4.2915663e-08 -484.32337 0 Loop time of 11.139 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 = -484.323339385 -484.323373894 -484.323373894 Force two-norm initial, final = 0.0864932 7.7367e-11 Force max component initial, final = 0.0751088 3.80726e-11 Final line search alpha, max atom move = 1 3.80726e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9111 | 9.9111 | 9.9111 | 0.0 | 88.98 Neigh | 0.11846 | 0.11846 | 0.11846 | 0.0 | 1.06 Comm | 0.29973 | 0.29973 | 0.29973 | 0.0 | 2.69 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.037926 | 0.037926 | 0.037926 | 0.0 | 0.34 Other | | 0.7715 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 663743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663743 -484.34767 -484.34767 -55.184696 105.092 2.3863621 -273.03245 -484.34767 0 663800 -484.34781 -484.34781 -10.429802 -23.163355 2.4365976 -10.562649 -484.34781 0 663900 -484.34781 -484.34781 -1.8641746 -3.1880697 -1.4168307 -0.98762362 -484.34781 0 664000 -484.34781 -484.34781 0.07723499 -1.8432869 1.3208831 0.75410877 -484.34781 0 664100 -484.34781 -484.34781 0.025456507 0.072561784 0.053510585 -0.049702847 -484.34781 0 664200 -484.34781 -484.34781 0.00053537554 0.00035054273 0.00054253207 0.00071305183 -484.34781 0 664300 -484.34781 -484.34781 7.0238708e-07 -1.610895e-05 1.1593157e-05 6.622955e-06 -484.34781 0 664400 -484.34781 -484.34781 2.2384267e-08 2.2640302e-08 3.188115e-08 1.2631348e-08 -484.34781 0 664464 -484.34781 -484.34781 6.3073781e-08 1.2285554e-07 -4.586824e-08 1.1223405e-07 -484.34781 0 Loop time of 14.1834 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.347667745 -484.347814964 -484.347814964 Force two-norm initial, final = 0.24392 1.38424e-10 Force max component initial, final = 0.217576 9.78952e-11 Final line search alpha, max atom move = 1 9.78952e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.545 | 12.545 | 12.545 | 0.0 | 88.45 Neigh | 0.42212 | 0.42212 | 0.42212 | 0.0 | 2.98 Comm | 0.44884 | 0.44884 | 0.44884 | 0.0 | 3.16 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 0.7652 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 664464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664464 -484.40372 -484.40372 -125.74934 240.4707 10.39615 -628.11487 -484.40372 0 664500 -484.40438 -484.40438 48.321293 -11.151805 106.14266 49.973021 -484.40438 0 664600 -484.40443 -484.40443 1.5260175 3.0711329 0.16404577 1.3428737 -484.40443 0 664700 -484.40443 -484.40443 0.19474502 0.27067301 0.23472996 0.078832102 -484.40443 0 664800 -484.40443 -484.40443 0.03191067 0.085045174 -0.0047439142 0.01543075 -484.40443 0 664829 -484.40443 -484.40443 -0.00052329204 -0.0012052435 -0.00094784181 0.0005832092 -484.40443 0 Loop time of 7.72425 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.4037196 -484.404434933 -484.404434933 Force two-norm initial, final = 0.558687 1.20767e-05 Force max component initial, final = 0.500515 3.45946e-06 Final line search alpha, max atom move = 1 3.45946e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5321 | 6.5321 | 6.5321 | 0.0 | 84.57 Neigh | 0.64033 | 0.64033 | 0.64033 | 0.0 | 8.29 Comm | 0.20383 | 0.20383 | 0.20383 | 0.0 | 2.64 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.01 Other | | 0.347 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 664829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664829 -484.49088 -484.49088 -193.84018 363.53551 26.027674 -971.08372 -484.49088 0 664900 -484.49255 -484.49255 -18.805352 -18.373941 -16.567828 -21.474287 -484.49255 0 665000 -484.49258 -484.49258 1.5634519 2.5446132 1.6608652 0.48487745 -484.49258 0 665100 -484.49258 -484.49258 2.138075 2.0135891 3.0648001 1.3358358 -484.49258 0 665200 -484.49258 -484.49258 -1.2983025 3.8483622 -2.8408899 -4.9023799 -484.49258 0 665300 -484.49258 -484.49258 0.046690689 -0.13814201 0.074604575 0.20360951 -484.49258 0 665400 -484.49258 -484.49258 0.014578893 0.024449757 -0.012622769 0.031909691 -484.49258 0 665500 -484.49258 -484.49258 0.0069713122 0.0014553612 -0.0029809614 0.022439537 -484.49258 0 665600 -484.49258 -484.49258 -1.1460778e-05 8.3936557e-06 -1.1967793e-05 -3.0808196e-05 -484.49258 0 665700 -484.49258 -484.49258 1.3646368e-08 1.7464477e-08 1.2156493e-08 1.1318135e-08 -484.49258 0 665800 -484.49258 -484.49258 -4.9602983e-09 -5.372855e-09 -5.3879478e-09 -4.1200921e-09 -484.49258 0 665851 -484.49258 -484.49258 -6.1682618e-09 -1.8337191e-08 -4.9925112e-09 4.8249163e-09 -484.49258 0 Loop time of 20.0354 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.4908785 -484.492583229 -484.492583229 Force two-norm initial, final = 0.861044 1.61614e-11 Force max component initial, final = 0.773736 1.4607e-11 Final line search alpha, max atom move = 1 1.4607e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.814 | 17.814 | 17.814 | 0.0 | 88.91 Neigh | 0.46008 | 0.46008 | 0.46008 | 0.0 | 2.30 Comm | 0.52551 | 0.52551 | 0.52551 | 0.0 | 2.62 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0022242 | 0.0022242 | 0.0022242 | 0.0 | 0.01 Other | | 1.233 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 665851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665851 -484.60783 -484.60783 -265.52848 455.63719 33.571644 -1285.7943 -484.60783 0 665900 -484.61069 -484.61069 -35.42174 -96.937186 29.335784 -38.663817 -484.61069 0 666000 -484.61086 -484.61086 0.93588237 -1.0272133 1.1598198 2.6750406 -484.61086 0 666100 -484.61086 -484.61086 0.37763546 -0.50922951 0.42521258 1.2169233 -484.61086 0 666200 -484.61086 -484.61086 0.27727886 0.34078717 0.17743898 0.31361044 -484.61086 0 666300 -484.61086 -484.61086 0.02124391 -0.029371322 0.022359127 0.070743926 -484.61086 0 666400 -484.61086 -484.61086 -0.0005180461 -0.0021963903 -0.00031771217 0.00095996417 -484.61086 0 666500 -484.61086 -484.61086 -0.00026311815 -0.00041579139 -0.00019364858 -0.00017991449 -484.61086 0 666600 -484.61086 -484.61086 9.3773952e-08 4.3767554e-07 9.7641988e-08 -2.5399567e-07 -484.61086 0 666700 -484.61086 -484.61086 -5.8130598e-08 -2.3052109e-08 -5.0182862e-08 -1.0115682e-07 -484.61086 0 666729 -484.61086 -484.61086 -4.2178377e-08 -7.5937523e-08 -3.5896646e-08 -1.4700962e-08 -484.61086 0 Loop time of 17.4063 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.607830836 -484.61086276 -484.61086276 Force two-norm initial, final = 1.1335 6.90196e-11 Force max component initial, final = 1.02434 6.0476e-11 Final line search alpha, max atom move = 1 6.0476e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.555 | 15.555 | 15.555 | 0.0 | 89.36 Neigh | 0.56484 | 0.56484 | 0.56484 | 0.0 | 3.25 Comm | 0.39788 | 0.39788 | 0.39788 | 0.0 | 2.29 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0019352 | 0.0019352 | 0.0019352 | 0.0 | 0.01 Other | | 0.8864 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 666729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666729 -484.75251 -484.75251 -318.7752 560.29658 48.903405 -1565.5256 -484.75251 0 666800 -484.75694 -484.75694 -5.878258 -7.1316395 35.915446 -46.41858 -484.75694 0 666900 -484.75709 -484.75709 -6.9116921 -3.1971086 -13.180277 -4.3576911 -484.75709 0 667000 -484.75709 -484.75709 0.13052839 -0.48797068 0.025983643 0.85357221 -484.75709 0 667100 -484.75709 -484.75709 0.12853453 0.16841836 0.64901109 -0.43182585 -484.75709 0 667200 -484.75709 -484.75709 0.0034601179 0.006002981 0.0046844959 -0.00030712316 -484.75709 0 667300 -484.75709 -484.75709 -0.0025810744 -0.0032231037 -0.0021387038 -0.0023814158 -484.75709 0 667400 -484.75709 -484.75709 4.2411842e-06 3.9260586e-06 2.6224926e-06 6.1750016e-06 -484.75709 0 667500 -484.75709 -484.75709 -5.1867441e-08 -1.7157533e-07 8.5900362e-09 7.3829647e-09 -484.75709 0 667533 -484.75709 -484.75709 1.5328585e-10 -4.5347683e-09 -4.4708361e-10 5.4417095e-09 -484.75709 0 Loop time of 16.1264 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.75250651 -484.757087278 -484.757087278 Force two-norm initial, final = 1.38184 1.1376e-11 Force max component initial, final = 1.24693 4.33473e-12 Final line search alpha, max atom move = 1 4.33473e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 88.82 Neigh | 0.58847 | 0.58847 | 0.58847 | 0.0 | 3.65 Comm | 0.30771 | 0.30771 | 0.30771 | 0.0 | 1.91 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 0.9054 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 667533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667533 -484.92155 -484.92155 -362.74099 643.51897 72.897335 -1804.6393 -484.92155 0 667600 -484.92747 -484.92747 -38.521481 46.808301 -32.109082 -130.26366 -484.92747 0 667700 -484.92776 -484.92776 -9.02784 5.8740495 -17.512623 -15.444947 -484.92776 0 667800 -484.92776 -484.92776 -4.1243001 -2.5302181 -4.6219612 -5.2207211 -484.92776 0 667900 -484.92777 -484.92777 0.68884128 0.48435174 2.173992 -0.59181993 -484.92777 0 668000 -484.92777 -484.92777 0.11360068 0.35971408 -0.056193924 0.037281866 -484.92777 0 668100 -484.92777 -484.92777 0.11625783 -0.080075434 0.34274413 0.086104809 -484.92777 0 668200 -484.92777 -484.92777 0.01739557 0.0086937377 0.0078302924 0.035662679 -484.92777 0 668211 -484.92777 -484.92777 -0.014441454 0.0091970561 -0.018436399 -0.03408502 -484.92777 0 Loop time of 14.0028 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 = -484.921554586 -484.927766467 -484.927766467 Force two-norm initial, final = 1.59279 3.44702e-05 Force max component initial, final = 1.43704 2.71456e-05 Final line search alpha, max atom move = 1 2.71456e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.779 | 11.779 | 11.779 | 0.0 | 84.12 Neigh | 0.88728 | 0.88728 | 0.88728 | 0.0 | 6.34 Comm | 0.41925 | 0.41925 | 0.41925 | 0.0 | 2.99 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.16 Other | | 0.8947 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 114 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 : 668211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668211 -485.11099 -485.11099 -410.01525 640.23364 109.78913 -1980.0685 -485.11099 0 668300 -485.11847 -485.11847 32.332781 48.809035 -83.152285 131.34159 -485.11847 0 668400 -485.11866 -485.11866 1.194776 9.4763789 -2.871356 -3.0206949 -485.11866 0 668500 -485.11866 -485.11866 0.87314174 0.63554032 0.53149121 1.4523937 -485.11866 0 668600 -485.11866 -485.11866 0.031601216 0.018768944 0.0389479 0.037086803 -485.11866 0 668700 -485.11866 -485.11866 0.0067758085 0.0048532849 -0.0052523693 0.02072651 -485.11866 0 668800 -485.11866 -485.11866 0.00039296764 0.00031250423 0.00039407278 0.00047232591 -485.11866 0 668900 -485.11866 -485.11866 1.5302632e-05 1.5743875e-05 1.17045e-05 1.845952e-05 -485.11866 0 669000 -485.11866 -485.11866 6.8989801e-08 1.9103648e-07 2.8519955e-07 -2.6926663e-07 -485.11866 0 669100 -485.11866 -485.11866 -4.7540764e-08 -5.6232632e-08 -8.1190705e-08 -5.1989554e-09 -485.11866 0 669108 -485.11866 -485.11866 1.7133176e-08 5.5073428e-09 1.3867566e-08 3.2024618e-08 -485.11866 0 Loop time of 18.2887 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.110993058 -485.118664265 -485.118664265 Force two-norm initial, final = 1.73336 2.90488e-11 Force max component initial, final = 1.5763 2.54983e-11 Final line search alpha, max atom move = 1 2.54983e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 86.63 Neigh | 0.93436 | 0.93436 | 0.93436 | 0.0 | 5.11 Comm | 0.4819 | 0.4819 | 0.4819 | 0.0 | 2.63 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.01 Other | | 1.027 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 122 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 : 669108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669108 -485.31428 -485.31428 -437.83887 623.76847 153.72527 -2091.0104 -485.31428 0 669200 -485.32286 -485.32286 -7.3314861 24.517509 -30.867749 -15.644218 -485.32286 0 669300 -485.32302 -485.32302 0.40389905 2.9494535 0.065188245 -1.8029446 -485.32302 0 669400 -485.32302 -485.32302 -3.8036882 0.53300406 -5.8307411 -6.1133276 -485.32302 0 669500 -485.32302 -485.32302 0.16152384 0.33146084 -0.3713344 0.52444508 -485.32302 0 669600 -485.32302 -485.32302 0.094735636 0.34793575 -0.47882103 0.41509218 -485.32302 0 669700 -485.32302 -485.32302 0.020575775 0.028580665 0.069461601 -0.03631494 -485.32302 0 669800 -485.32302 -485.32302 0.0020160455 -0.0013296579 0.0087556458 -0.0013778514 -485.32302 0 669900 -485.32302 -485.32302 1.4241688e-06 3.5902082e-07 -3.7042753e-05 4.0956239e-05 -485.32302 0 670000 -485.32302 -485.32302 -1.0735363e-07 -1.2735902e-07 -1.064149e-07 -8.8286969e-08 -485.32302 0 670100 -485.32302 -485.32302 7.977187e-09 8.2704605e-09 4.2003737e-09 1.1460727e-08 -485.32302 0 670153 -485.32302 -485.32302 -7.1926791e-09 -5.1535889e-09 -5.2330431e-10 -1.5901144e-08 -485.32302 0 Loop time of 20.8339 on 1 procs for 1045 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.314280441 -485.323020447 -485.323020447 Force two-norm initial, final = 1.82084 1.48815e-11 Force max component initial, final = 1.66412 1.26572e-11 Final line search alpha, max atom move = 1 1.26572e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.28 | 18.28 | 18.28 | 0.0 | 87.74 Neigh | 0.72944 | 0.72944 | 0.72944 | 0.0 | 3.50 Comm | 0.5393 | 0.5393 | 0.5393 | 0.0 | 2.59 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.022767 | 0.022767 | 0.022767 | 0.0 | 0.11 Other | | 1.262 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 670153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670153 -485.52316 -485.52316 -435.75127 570.44888 206.69777 -2084.4005 -485.52316 0 670200 -485.53172 -485.53172 -44.265945 -182.62392 -1.4472017 51.273291 -485.53172 0 670300 -485.53221 -485.53221 -0.67782261 -20.494198 19.160409 -0.69967845 -485.53221 0 670400 -485.53221 -485.53221 -2.7694098 -6.5818555 -1.5604115 -0.1659623 -485.53221 0 670500 -485.53221 -485.53221 -0.7516781 -0.70986567 -1.6790192 0.13385055 -485.53221 0 670600 -485.53221 -485.53221 0.18993107 0.27502644 0.13595731 0.15880948 -485.53221 0 670700 -485.53221 -485.53221 -0.039622859 -0.055888295 -0.041714154 -0.021266129 -485.53221 0 670800 -485.53221 -485.53221 -5.2521001e-05 -6.4323651e-05 0.00011521501 -0.00020845436 -485.53221 0 670900 -485.53221 -485.53221 -1.2330427e-06 7.0352089e-08 -2.5907633e-06 -1.1787169e-06 -485.53221 0 671000 -485.53221 -485.53221 -8.292756e-10 -1.1977789e-09 -4.0108264e-09 2.7207785e-09 -485.53221 0 671081 -485.53221 -485.53221 1.5839284e-09 8.6172637e-10 1.4861912e-09 2.4038677e-09 -485.53221 0 Loop time of 18.4085 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.523160345 -485.53221088 -485.53221088 Force two-norm initial, final = 1.81029 3.45377e-12 Force max component initial, final = 1.65835 1.91292e-12 Final line search alpha, max atom move = 1 1.91292e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.195 | 16.195 | 16.195 | 0.0 | 87.97 Neigh | 0.60415 | 0.60415 | 0.60415 | 0.0 | 3.28 Comm | 0.48354 | 0.48354 | 0.48354 | 0.0 | 2.63 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 0.01 Other | | 1.124 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 671081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671081 -485.72729 -485.72729 -421.35725 459.21864 273.64635 -1996.9367 -485.72729 0 671100 -485.73445 -485.73445 -410.67598 -190.858 -627.43429 -413.73566 -485.73445 0 671200 -485.73584 -485.73584 -3.1625057 6.3440728 2.4017552 -18.233345 -485.73584 0 671300 -485.73585 -485.73585 2.4228839 1.0096075 3.9602012 2.298843 -485.73585 0 671400 -485.73585 -485.73585 0.19082549 -0.3170101 0.97668816 -0.087201582 -485.73585 0 671500 -485.73585 -485.73585 -0.025637645 0.0088544008 0.0038439983 -0.089611334 -485.73585 0 671600 -485.73585 -485.73585 0.0007215739 7.8431062e-05 -0.0014126514 0.003498942 -485.73585 0 671700 -485.73585 -485.73585 -8.6991945e-07 2.1641295e-05 0.00017902266 -0.00020327372 -485.73585 0 671800 -485.73585 -485.73585 4.0714438e-05 2.6985086e-05 5.4535437e-05 4.0622791e-05 -485.73585 0 671900 -485.73585 -485.73585 1.6352574e-07 -3.0367078e-08 6.0217993e-07 -8.1235628e-08 -485.73585 0 671911 -485.73585 -485.73585 -3.0254879e-08 -3.495246e-08 -2.9509441e-08 -2.6302738e-08 -485.73585 0 Loop time of 16.9133 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.727293005 -485.735852124 -485.735852124 Force two-norm initial, final = 1.72601 5.9056e-11 Force max component initial, final = 1.58829 2.7786e-11 Final line search alpha, max atom move = 1 2.7786e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.627 | 14.627 | 14.627 | 0.0 | 86.48 Neigh | 0.74514 | 0.74514 | 0.74514 | 0.0 | 4.41 Comm | 0.44706 | 0.44706 | 0.44706 | 0.0 | 2.64 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.038649 | 0.038649 | 0.038649 | 0.0 | 0.23 Other | | 1.055 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671911 -485.91494 -485.91494 -376.03471 320.96815 353.64992 -1802.7222 -485.91494 0 672000 -485.92198 -485.92198 31.036175 14.40459 -58.295729 136.99966 -485.92198 0 672100 -485.92212 -485.92212 5.0144149 5.4428394 -12.860868 22.461273 -485.92212 0 672200 -485.92213 -485.92213 4.1577638 -2.0426399 5.8765594 8.6393719 -485.92213 0 672300 -485.92213 -485.92213 0.0053763236 0.0065114576 0.016520729 -0.0069032163 -485.92213 0 672400 -485.92213 -485.92213 0.0001356815 -6.5094119e-05 -0.00015383604 0.00062597465 -485.92213 0 672500 -485.92213 -485.92213 4.1202607e-08 -6.893824e-08 -1.8788545e-08 2.1133461e-07 -485.92213 0 672600 -485.92213 -485.92213 1.7843088e-08 1.9935147e-09 3.6770394e-08 1.4765357e-08 -485.92213 0 672645 -485.92213 -485.92213 4.9419334e-09 -5.1313443e-09 9.4418429e-09 1.0515301e-08 -485.92213 0 Loop time of 15.0851 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.91493857 -485.922125801 -485.922125801 Force two-norm initial, final = 1.55808 1.25274e-11 Force max component initial, final = 1.43341 8.36294e-12 Final line search alpha, max atom move = 1 8.36294e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.71 | 12.71 | 12.71 | 0.0 | 84.25 Neigh | 0.93309 | 0.93309 | 0.93309 | 0.0 | 6.19 Comm | 0.47212 | 0.47212 | 0.47212 | 0.0 | 3.13 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.01 Other | | 0.968 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 112 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 : 672645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672645 -486.07349 -486.07349 -347.09782 82.525683 419.76837 -1543.5875 -486.07349 0 672700 -486.07849 -486.07849 -17.16145 -24.447409 -33.234729 6.1977885 -486.07849 0 672800 -486.07867 -486.07867 0.45401274 -5.2659616 1.9854145 4.6425853 -486.07867 0 672900 -486.07868 -486.07868 -1.9047501 1.4109765 -2.9086245 -4.2166021 -486.07868 0 673000 -486.07868 -486.07868 0.28109346 0.21452444 0.26308876 0.36566718 -486.07868 0 673055 -486.07868 -486.07868 -0.057251302 -0.029975104 -0.18259413 0.040815326 -486.07868 0 Loop time of 8.72796 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.073489515 -486.07867739 -486.07867739 Force two-norm initial, final = 1.33603 0.000179963 Force max component initial, final = 1.22706 0.000145105 Final line search alpha, max atom move = 1 0.000145105 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1177 | 7.1177 | 7.1177 | 0.0 | 81.55 Neigh | 0.76934 | 0.76934 | 0.76934 | 0.0 | 8.81 Comm | 0.2745 | 0.2745 | 0.2745 | 0.0 | 3.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Other | | 0.5653 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 94 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 : 673055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673055 -486.19239 -486.19239 -258.57916 -152.59924 510.64813 -1133.7864 -486.19239 0 673100 -486.19509 -486.19509 69.030882 39.32395 147.51575 20.252945 -486.19509 0 673200 -486.19529 -486.19529 -2.1409401 -1.6603503 -3.4796127 -1.2828573 -486.19529 0 673300 -486.19529 -486.19529 2.8099673 3.3094841 2.3710518 2.7493659 -486.19529 0 673400 -486.19529 -486.19529 0.11113579 -0.63162896 -0.28531289 1.2503492 -486.19529 0 673500 -486.19529 -486.19529 0.060476861 0.15690483 0.009103308 0.015422442 -486.19529 0 673600 -486.19529 -486.19529 0.0079709222 0.0054484416 0.0076629794 0.010801345 -486.19529 0 673700 -486.19529 -486.19529 0.00050023061 -0.0019146623 0.00094109745 0.0024742567 -486.19529 0 673800 -486.19529 -486.19529 3.6415553e-06 -0.00023127685 -0.00016308898 0.00040529049 -486.19529 0 673900 -486.19529 -486.19529 3.0525732e-09 7.5846435e-09 4.1709723e-09 -2.5978962e-09 -486.19529 0 674000 -486.19529 -486.19529 6.3975129e-09 1.0902859e-08 1.0866965e-08 -2.5772852e-09 -486.19529 0 674021 -486.19529 -486.19529 -6.4420265e-09 -1.2269396e-08 -2.7075142e-09 -4.3491688e-09 -486.19529 0 Loop time of 19.1461 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.192389879 -486.19529326 -486.19529326 Force two-norm initial, final = 1.04076 1.09783e-11 Force max component initial, final = 0.901099 9.75009e-12 Final line search alpha, max atom move = 1 9.75009e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.895 | 16.895 | 16.895 | 0.0 | 88.24 Neigh | 0.73445 | 0.73445 | 0.73445 | 0.0 | 3.84 Comm | 0.41629 | 0.41629 | 0.41629 | 0.0 | 2.17 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.20 Other | | 1.061 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 674021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674021 -486.2645 -486.2645 -132.84105 -333.21124 595.01979 -660.33169 -486.2645 0 674100 -486.2656 -486.2656 -6.6761271 -9.3159072 -13.305848 2.593374 -486.2656 0 674200 -486.26561 -486.26561 0.022671 1.0768788 -0.14490658 -0.86395927 -486.26561 0 674300 -486.26561 -486.26561 -0.67709226 -0.67778753 -0.014779021 -1.3387102 -486.26561 0 674400 -486.26561 -486.26561 -0.028069144 -0.031521574 -0.059231809 0.0065459517 -486.26561 0 674500 -486.26561 -486.26561 0.0099596144 0.01253385 0.027939775 -0.010594781 -486.26561 0 674600 -486.26561 -486.26561 -0.00097772519 -0.00011676181 -0.0029489788 0.00013256506 -486.26561 0 674700 -486.26561 -486.26561 0.00014353471 0.00011614112 0.00050367308 -0.00018921006 -486.26561 0 674800 -486.26561 -486.26561 -5.2271873e-08 -2.3504572e-07 -8.6088525e-08 1.6431863e-07 -486.26561 0 674829 -486.26561 -486.26561 -1.1340822e-08 1.3168013e-08 -5.4139886e-08 6.9494052e-09 -486.26561 0 Loop time of 15.9286 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.264497914 -486.265608786 -486.265608786 Force two-norm initial, final = 0.776472 6.32187e-11 Force max component initial, final = 0.524732 4.3009e-11 Final line search alpha, max atom move = 1 4.3009e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.082 | 14.082 | 14.082 | 0.0 | 88.41 Neigh | 0.39644 | 0.39644 | 0.39644 | 0.0 | 2.49 Comm | 0.43528 | 0.43528 | 0.43528 | 0.0 | 2.73 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.01 Other | | 1.012 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 674829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674829 -486.28872 -486.28872 -50.280318 -582.90053 661.9632 -229.90362 -486.28872 0 674900 -486.28899 -486.28899 -3.971629 -7.6558266 -5.4470141 1.1879536 -486.28899 0 675000 -486.28899 -486.28899 -0.523273 3.3298416 -5.1223546 0.22269398 -486.28899 0 675100 -486.28899 -486.28899 0.053228727 0.053658462 0.11511843 -0.0090907126 -486.28899 0 675200 -486.28899 -486.28899 -0.001895863 -0.0008723161 -0.00086448784 -0.0039507849 -486.28899 0 675300 -486.28899 -486.28899 5.1831589e-09 1.0850248e-08 7.2390426e-08 -6.7691197e-08 -486.28899 0 675330 -486.28899 -486.28899 8.6227552e-09 -5.1886467e-08 1.1102384e-07 -3.3269107e-08 -486.28899 0 Loop time of 9.78694 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 = -486.288722997 -486.288993937 -486.288993937 Force two-norm initial, final = 0.727431 1.09952e-10 Force max component initial, final = 0.525984 8.81913e-11 Final line search alpha, max atom move = 1 8.81913e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8528 | 8.8528 | 8.8528 | 0.0 | 90.45 Neigh | 0.16181 | 0.16181 | 0.16181 | 0.0 | 1.65 Comm | 0.26524 | 0.26524 | 0.26524 | 0.0 | 2.71 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.01 Other | | 0.5057 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 675330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675330 -486.26959 -486.26959 33.357272 -774.41219 685.21705 189.26696 -486.26959 0 675400 -486.26987 -486.26987 3.7080101 4.6361983 8.2964749 -1.8086428 -486.26987 0 675500 -486.26988 -486.26988 -1.8465134 -1.5427468 -1.7147258 -2.2820676 -486.26988 0 675600 -486.26988 -486.26988 -0.013900909 0.036275023 -0.32117893 0.24320118 -486.26988 0 675700 -486.26988 -486.26988 -0.058925298 -0.12928761 0.24116194 -0.28865022 -486.26988 0 675800 -486.26988 -486.26988 -0.0053842543 0.0063261122 -0.013531522 -0.0089473529 -486.26988 0 675900 -486.26988 -486.26988 -7.1571079e-06 3.6509773e-05 -3.8778865e-05 -1.9202232e-05 -486.26988 0 676000 -486.26988 -486.26988 -1.7042518e-07 5.4597384e-07 4.2771213e-07 -1.4849615e-06 -486.26988 0 676075 -486.26988 -486.26988 -1.7331273e-08 9.2194149e-08 -1.2765592e-07 -1.6532046e-08 -486.26988 0 Loop time of 14.5478 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 = -486.269589594 -486.269876846 -486.269876846 Force two-norm initial, final = 0.83748 1.3833e-10 Force max component initial, final = 0.615316 1.01403e-10 Final line search alpha, max atom move = 1 1.01403e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 89.30 Neigh | 0.29143 | 0.29143 | 0.29143 | 0.0 | 2.00 Comm | 0.27726 | 0.27726 | 0.27726 | 0.0 | 1.91 Output | 0.020731 | 0.020731 | 0.020731 | 0.0 | 0.14 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.01 Other | | 0.9654 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 676075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676075 -486.21598 -486.21598 114.13725 -882.15805 699.64133 524.92847 -486.21598 0 676100 -486.21676 -486.21676 40.887825 27.585918 15.594865 79.482692 -486.21676 0 676200 -486.21681 -486.21681 0.69266091 0.45567755 -0.39383037 2.0161356 -486.21681 0 676300 -486.21681 -486.21681 -1.0513617 0.3845729 0.022084509 -3.5607426 -486.21681 0 676400 -486.21681 -486.21681 -0.42690678 0.047834951 1.0726761 -2.4012314 -486.21681 0 676500 -486.21681 -486.21681 -0.11991784 0.3818779 -2.3431539 1.6015225 -486.21681 0 676600 -486.21681 -486.21681 0.010924291 0.018283789 0.0063776028 0.0081114799 -486.21681 0 676673 -486.21681 -486.21681 0.00056324038 -0.00047352973 0.0011355575 0.0010276934 -486.21681 0 Loop time of 11.7045 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.215981324 -486.216812443 -486.216812443 Force two-norm initial, final = 0.997687 1.3363e-06 Force max component initial, final = 0.70094 9.02084e-07 Final line search alpha, max atom move = 1 9.02084e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.475 | 10.475 | 10.475 | 0.0 | 89.50 Neigh | 0.25338 | 0.25338 | 0.25338 | 0.0 | 2.16 Comm | 0.26957 | 0.26957 | 0.26957 | 0.0 | 2.30 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.7045 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 676673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676673 -486.13985 -486.13985 175.68693 -913.75894 672.60328 768.21647 -486.13985 0 676700 -486.14119 -486.14119 2.6667325 8.4251955 -2.8563886 2.4313906 -486.14119 0 676800 -486.1413 -486.1413 -0.12529887 1.0433521 -5.7787683 4.3595197 -486.1413 0 676900 -486.1413 -486.1413 3.0603952 1.2739148 3.7113851 4.1958858 -486.1413 0 677000 -486.1413 -486.1413 -1.5537217 -2.6386468 -1.2043999 -0.81811842 -486.1413 0 677100 -486.1413 -486.1413 -0.1855915 0.022644536 -0.091520343 -0.4878987 -486.1413 0 677200 -486.1413 -486.1413 0.035427285 0.088933874 -0.021032024 0.038380006 -486.1413 0 677300 -486.1413 -486.1413 -0.059435682 -0.13248211 -0.013426703 -0.032398235 -486.1413 0 677400 -486.1413 -486.1413 0.0087799777 0.0088390452 0.0092451426 0.0082557453 -486.1413 0 677500 -486.1413 -486.1413 1.3163927e-06 -5.9496431e-05 3.4975427e-05 2.8470182e-05 -486.1413 0 677550 -486.1413 -486.1413 3.2767229e-08 2.6580835e-08 2.3090828e-07 -1.5918743e-07 -486.1413 0 Loop time of 17.2279 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.139850906 -486.141298696 -486.141298696 Force two-norm initial, final = 1.10782 2.32135e-10 Force max component initial, final = 0.726095 1.83455e-10 Final line search alpha, max atom move = 1 1.83455e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.206 | 15.206 | 15.206 | 0.0 | 88.26 Neigh | 0.27532 | 0.27532 | 0.27532 | 0.0 | 1.60 Comm | 0.46918 | 0.46918 | 0.46918 | 0.0 | 2.72 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.01 Other | | 1.275 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 677550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677550 -486.05335 -486.05335 183.92714 -906.9661 604.22665 854.52088 -486.05335 0 677600 -486.05501 -486.05501 7.9821924 -12.579256 28.781147 7.7446867 -486.05501 0 677700 -486.05508 -486.05508 -5.4263475 -7.3372401 -2.2810789 -6.6607236 -486.05508 0 677800 -486.05508 -486.05508 -0.12974831 0.31979287 -0.15187188 -0.55716593 -486.05508 0 677900 -486.05508 -486.05508 -0.18524155 -0.36276061 -0.021693699 -0.17127036 -486.05508 0 678000 -486.05508 -486.05508 -0.0021955729 -0.0028376534 -0.0011855555 -0.0025635097 -486.05508 0 678100 -486.05508 -486.05508 -0.00010016505 -0.00017869158 -9.7418863e-06 -0.0001120617 -486.05508 0 678130 -486.05508 -486.05508 -1.098039e-05 -8.7892884e-06 -1.2062819e-05 -1.2089061e-05 -486.05508 0 Loop time of 11.6366 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 = -486.053345807 -486.055083612 -486.055083612 Force two-norm initial, final = 1.12467 2.52599e-08 Force max component initial, final = 0.720769 9.60614e-09 Final line search alpha, max atom move = 1 9.60614e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.234 | 10.234 | 10.234 | 0.0 | 87.95 Neigh | 0.42356 | 0.42356 | 0.42356 | 0.0 | 3.64 Comm | 0.26753 | 0.26753 | 0.26753 | 0.0 | 2.30 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.7101 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 678130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678130 -485.96704 -485.96704 198.14676 -812.76158 528.05591 879.14594 -485.96704 0 678200 -485.96873 -485.96873 -4.2147399 -6.9757657 -5.9042225 0.23576831 -485.96873 0 678300 -485.96875 -485.96875 -1.0953691 1.324257 -2.5165037 -2.0938606 -485.96875 0 678400 -485.96875 -485.96875 0.015985739 0.17057523 0.0080407887 -0.1306588 -485.96875 0 678500 -485.96875 -485.96875 0.0012467119 0.0012783044 0.0013359035 0.0011259279 -485.96875 0 678600 -485.96875 -485.96875 -9.5871558e-09 1.2749989e-07 -1.2608495e-07 -3.0176411e-08 -485.96875 0 678675 -485.96875 -485.96875 -6.8626848e-10 -3.4073988e-09 1.7058519e-09 -3.5725851e-10 -485.96875 0 Loop time of 10.8817 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.967040369 -485.968752978 -485.968752978 Force two-norm initial, final = 1.0656 3.82607e-12 Force max component initial, final = 0.698733 2.70927e-12 Final line search alpha, max atom move = 1 2.70927e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6306 | 9.6306 | 9.6306 | 0.0 | 88.50 Neigh | 0.28755 | 0.28755 | 0.28755 | 0.0 | 2.64 Comm | 0.36551 | 0.36551 | 0.36551 | 0.0 | 3.36 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.01 Other | | 0.5966 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 678675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678675 -485.88972 -485.88972 184.8945 -681.78316 435.3109 801.15576 -485.88972 0 678700 -485.89098 -485.89098 55.296147 115.1492 -13.25086 63.990098 -485.89098 0 678800 -485.8911 -485.8911 -2.9238341 -8.0901535 -0.093294453 -0.58805431 -485.8911 0 678900 -485.8911 -485.8911 0.055556476 2.3982706 -2.727053 0.49545176 -485.8911 0 679000 -485.8911 -485.8911 -0.16564829 -0.26204825 -0.15653942 -0.078357219 -485.8911 0 679085 -485.8911 -485.8911 -0.021867303 -0.0055457807 -0.027169661 -0.032886469 -485.8911 0 Loop time of 8.25646 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.889719803 -485.891104382 -485.891104382 Force two-norm initial, final = 0.928595 4.36647e-05 Force max component initial, final = 0.636821 2.61385e-05 Final line search alpha, max atom move = 1 2.61385e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0731 | 7.0731 | 7.0731 | 0.0 | 85.67 Neigh | 0.34744 | 0.34744 | 0.34744 | 0.0 | 4.21 Comm | 0.23697 | 0.23697 | 0.23697 | 0.0 | 2.87 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.01 Other | | 0.5979 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 679085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679085 -485.82803 -485.82803 152.22892 -523.75203 340.06372 640.37505 -485.82803 0 679100 -485.82874 -485.82874 -19.14102 -22.782476 -39.408432 4.767849 -485.82874 0 679200 -485.82889 -485.82889 -2.6817913 -13.17458 4.5672902 0.5619157 -485.82889 0 679300 -485.8289 -485.8289 0.3119469 3.6544391 -2.1110662 -0.60753213 -485.8289 0 679400 -485.8289 -485.8289 -0.38127818 0.25467418 -0.88998291 -0.50852582 -485.8289 0 679500 -485.8289 -485.8289 -0.055600231 -0.062039873 -0.055838997 -0.048921822 -485.8289 0 679600 -485.8289 -485.8289 -3.9046821e-05 -6.7740969e-05 4.393696e-05 -9.3336454e-05 -485.8289 0 679700 -485.8289 -485.8289 4.1517739e-08 5.4898997e-08 3.1653871e-08 3.8000349e-08 -485.8289 0 679800 -485.8289 -485.8289 4.9310592e-08 6.3434583e-08 2.0676325e-08 6.3820868e-08 -485.8289 0 679900 -485.8289 -485.8289 3.5485589e-09 -7.0318634e-09 5.7560981e-09 1.1921442e-08 -485.8289 0 679916 -485.8289 -485.8289 -9.724532e-09 -1.3643906e-08 -7.324083e-09 -8.2056067e-09 -485.8289 0 Loop time of 16.1902 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.828027049 -485.828896089 -485.828896089 Force two-norm initial, final = 0.73031 1.44162e-11 Force max component initial, final = 0.509078 1.08494e-11 Final line search alpha, max atom move = 1 1.08494e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.528 | 14.528 | 14.528 | 0.0 | 89.73 Neigh | 0.2671 | 0.2671 | 0.2671 | 0.0 | 1.65 Comm | 0.45691 | 0.45691 | 0.45691 | 0.0 | 2.82 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.01 Other | | 0.9358 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 679916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679916 -485.78661 -485.78661 100.25744 -336.05049 205.4309 431.39193 -485.78661 0 680000 -485.787 -485.787 5.6019486 4.3926587 6.1228383 6.2903487 -485.787 0 680100 -485.787 -485.787 -0.65928141 -0.30311862 -2.4077001 0.73297445 -485.787 0 680200 -485.787 -485.787 0.15289893 0.32560746 -0.011257137 0.14434645 -485.787 0 680300 -485.787 -485.787 0.018945756 0.017436371 0.01982494 0.019575958 -485.787 0 680400 -485.787 -485.787 -1.9543104e-07 -8.6114767e-06 2.3347786e-05 -1.5322602e-05 -485.787 0 680500 -485.787 -485.787 6.9739269e-09 1.0089312e-08 3.7744503e-10 1.0455023e-08 -485.787 0 680579 -485.787 -485.787 2.071506e-08 1.3149945e-08 3.0609057e-08 1.838618e-08 -485.787 0 Loop time of 13.0506 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 = -485.786605831 -485.787000741 -485.787000741 Force two-norm initial, final = 0.47782 3.1236e-11 Force max component initial, final = 0.342974 2.43353e-11 Final line search alpha, max atom move = 1 2.43353e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.509 | 11.509 | 11.509 | 0.0 | 88.19 Neigh | 0.39107 | 0.39107 | 0.39107 | 0.0 | 3.00 Comm | 0.39536 | 0.39536 | 0.39536 | 0.0 | 3.03 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.16 Modify | 0.021919 | 0.021919 | 0.021919 | 0.0 | 0.17 Other | | 0.7129 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 680579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680579 -485.7682 -485.7682 33.912788 -153.28903 72.014099 183.0133 -485.7682 0 680600 -485.76827 -485.76827 -2.4252977 21.367362 -47.481797 18.838542 -485.76827 0 680700 -485.76828 -485.76828 2.5687331 0.70080786 3.9141084 3.0912831 -485.76828 0 680800 -485.76828 -485.76828 0.095222218 0.17275214 0.53717479 -0.42426027 -485.76828 0 680900 -485.76828 -485.76828 -0.10603723 -0.12304579 -0.070657272 -0.12440862 -485.76828 0 681000 -485.76828 -485.76828 6.1782021e-05 3.4404275e-05 8.5085857e-05 6.5855932e-05 -485.76828 0 681100 -485.76828 -485.76828 8.5770874e-08 1.1951739e-07 4.0904377e-08 9.6890851e-08 -485.76828 0 681200 -485.76828 -485.76828 5.9294918e-09 1.2457668e-08 2.0640336e-09 3.2667744e-09 -485.76828 0 681255 -485.76828 -485.76828 2.2812734e-09 1.1155952e-10 1.506507e-09 5.2257536e-09 -485.76828 0 Loop time of 13.0132 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.768198104 -485.768277273 -485.768277273 Force two-norm initial, final = 0.204749 6.81336e-12 Force max component initial, final = 0.145512 4.15483e-12 Final line search alpha, max atom move = 1 4.15483e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.742 | 11.742 | 11.742 | 0.0 | 90.23 Neigh | 0.13342 | 0.13342 | 0.13342 | 0.0 | 1.03 Comm | 0.33152 | 0.33152 | 0.33152 | 0.0 | 2.55 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.001509 | 0.001509 | 0.001509 | 0.0 | 0.01 Other | | 0.8043 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 681255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681255 -485.77378 -485.77378 2.486744 69.566382 -13.03278 -49.07337 -485.77378 0 681300 -485.7738 -485.7738 0.76559434 2.3273419 -0.066443731 0.035884873 -485.7738 0 681400 -485.7738 -485.7738 0.88593666 0.47895499 2.5895096 -0.41065464 -485.7738 0 681500 -485.7738 -485.7738 1.0189622 0.20354288 1.4514503 1.4018936 -485.7738 0 681600 -485.7738 -485.7738 0.16055294 0.3386738 0.21905801 -0.076072993 -485.7738 0 681700 -485.7738 -485.7738 0.060947363 0.3963499 -0.32879729 0.11528949 -485.7738 0 681800 -485.7738 -485.7738 0.003272749 -0.0016499678 0.00087970214 0.010588513 -485.7738 0 681812 -485.7738 -485.7738 0.0060855902 0.0058296356 0.00064219625 0.011784939 -485.7738 0 Loop time of 10.7079 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 = -485.773781601 -485.773798576 -485.773798576 Force two-norm initial, final = 0.0724824 1.0583e-05 Force max component initial, final = 0.0553126 9.37039e-06 Final line search alpha, max atom move = 1 9.37039e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7388 | 9.7388 | 9.7388 | 0.0 | 90.95 Neigh | 0.02988 | 0.02988 | 0.02988 | 0.0 | 0.28 Comm | 0.36693 | 0.36693 | 0.36693 | 0.0 | 3.43 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0013025 | 0.0013025 | 0.0013025 | 0.0 | 0.01 Other | | 0.5706 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 681812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681812 -485.80285 -485.80285 -51.532908 261.70911 -133.75378 -282.55406 -485.80285 0 681900 -485.80305 -485.80305 -0.026065921 -2.065749 -0.65614035 2.6436915 -485.80305 0 682000 -485.80305 -485.80305 0.51403308 0.19615759 0.47802364 0.867918 -485.80305 0 682100 -485.80305 -485.80305 0.32190048 0.4823791 0.17432326 0.30899908 -485.80305 0 682200 -485.80305 -485.80305 -0.20613042 -0.25800625 -0.097897047 -0.26248797 -485.80305 0 682300 -485.80305 -485.80305 -0.0068313117 -0.011255423 0.0035642501 -0.012802763 -485.80305 0 682400 -485.80305 -485.80305 -0.00041263019 -0.0012971284 -0.00012601125 0.00018524907 -485.80305 0 682489 -485.80305 -485.80305 -4.6263734e-05 -5.3726526e-05 -1.6673831e-05 -6.8390846e-05 -485.80305 0 Loop time of 13.1411 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.802853143 -485.803047921 -485.803047921 Force two-norm initial, final = 0.333918 7.45742e-08 Force max component initial, final = 0.22466 5.43799e-08 Final line search alpha, max atom move = 1 5.43799e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.459 | 11.459 | 11.459 | 0.0 | 87.20 Neigh | 0.17524 | 0.17524 | 0.17524 | 0.0 | 1.33 Comm | 0.3741 | 0.3741 | 0.3741 | 0.0 | 2.85 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.01 Other | | 1.131 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 682489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682489 -485.85364 -485.85364 -109.68939 422.14453 -261.04918 -490.16353 -485.85364 0 682500 -485.8541 -485.8541 -0.27476781 -42.24216 32.025166 9.3926912 -485.8541 0 682600 -485.85421 -485.85421 -3.4436068 -2.5579284 -1.3128782 -6.4600138 -485.85421 0 682700 -485.85421 -485.85421 -2.3361686 -1.4275543 -1.4333874 -4.1475642 -485.85421 0 682800 -485.85421 -485.85421 0.074981409 -0.046628241 -0.41998483 0.6915573 -485.85421 0 682900 -485.85421 -485.85421 -0.24128038 0.067147193 0.32412776 -1.1151161 -485.85421 0 682976 -485.85421 -485.85421 -0.0086423421 -0.010918857 -0.016287337 0.0012791677 -485.85421 0 Loop time of 9.54126 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.853635852 -485.854207325 -485.854207325 Force two-norm initial, final = 0.571127 2.22704e-05 Force max component initial, final = 0.389718 1.295e-05 Final line search alpha, max atom move = 1 1.295e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1987 | 8.1987 | 8.1987 | 0.0 | 85.93 Neigh | 0.31019 | 0.31019 | 0.31019 | 0.0 | 3.25 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 2.53 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.01 Other | | 0.7899 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 682976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682976 -485.92253 -485.92253 -147.32631 596.2434 -370.58363 -667.6387 -485.92253 0 683000 -485.92344 -485.92344 22.671281 0.98565331 11.971672 55.056518 -485.92344 0 683100 -485.92358 -485.92358 2.7982353 2.2527538 -16.231573 22.373526 -485.92358 0 683200 -485.92358 -485.92358 0.0421478 -0.63590979 0.37924321 0.38310999 -485.92358 0 683300 -485.92358 -485.92358 0.09595902 -0.011738672 0.11039939 0.18921634 -485.92358 0 683400 -485.92358 -485.92358 0.019395505 0.041729412 -0.0066022556 0.023059359 -485.92358 0 683500 -485.92358 -485.92358 0.00047776286 -0.00019074605 0.00092311323 0.00070092141 -485.92358 0 683600 -485.92358 -485.92358 1.584693e-05 3.3942747e-06 2.8106409e-05 1.6040105e-05 -485.92358 0 683700 -485.92358 -485.92358 -2.4449299e-07 -2.5436641e-07 -5.8638261e-07 1.0727006e-07 -485.92358 0 683800 -485.92358 -485.92358 -1.5911873e-08 -1.8757757e-08 -7.0754888e-09 -2.1902372e-08 -485.92358 0 683872 -485.92358 -485.92358 8.1430032e-09 4.2831992e-09 2.2736079e-11 2.0123074e-08 -485.92358 0 Loop time of 17.6686 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 = -485.922525349 -485.923580071 -485.923580071 Force two-norm initial, final = 0.79153 1.70001e-11 Force max component initial, final = 0.530788 1.59995e-11 Final line search alpha, max atom move = 1 1.59995e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.376 | 15.376 | 15.376 | 0.0 | 87.02 Neigh | 0.67545 | 0.67545 | 0.67545 | 0.0 | 3.82 Comm | 0.46888 | 0.46888 | 0.46888 | 0.0 | 2.65 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 1.146 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683872 -486.00427 -486.00427 -185.96455 726.65805 -478.46797 -806.08375 -486.00427 0 683900 -486.0056 -486.0056 -8.1599052 -37.753489 -5.8891321 19.162905 -486.0056 0 684000 -486.00578 -486.00578 0.089601592 0.3371439 -0.61240565 0.54406653 -486.00578 0 684100 -486.00578 -486.00578 0.016028633 0.090615247 -0.051308634 0.0087792856 -486.00578 0 684200 -486.00578 -486.00578 0.0010375053 -0.0071804302 0.00475456 0.005538386 -486.00578 0 684300 -486.00578 -486.00578 8.8512154e-07 -9.2161807e-06 1.0612654e-05 1.2588909e-06 -486.00578 0 684400 -486.00578 -486.00578 -3.1923199e-07 -1.4949094e-07 -5.3052628e-07 -2.7767875e-07 -486.00578 0 684500 -486.00578 -486.00578 3.1442745e-08 1.5603068e-08 4.3322577e-08 3.540259e-08 -486.00578 0 684600 -486.00578 -486.00578 -3.9580287e-09 -9.0520483e-10 1.2295473e-08 -2.3264355e-08 -486.00578 0 684604 -486.00578 -486.00578 -6.3050502e-08 -8.2696196e-08 -4.7973943e-08 -5.8481366e-08 -486.00578 0 Loop time of 14.4757 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 = -486.004272054 -486.005778728 -486.005778728 Force two-norm initial, final = 0.966946 8.98957e-11 Force max component initial, final = 0.640798 6.57145e-11 Final line search alpha, max atom move = 1 6.57145e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 89.07 Neigh | 0.43422 | 0.43422 | 0.43422 | 0.0 | 3.00 Comm | 0.32034 | 0.32034 | 0.32034 | 0.0 | 2.21 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 0.8249 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 684604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684604 -486.09113 -486.09113 -195.20354 819.67477 -550.18568 -855.09972 -486.09113 0 684700 -486.09285 -486.09285 -34.411795 -39.823291 -34.376818 -29.035275 -486.09285 0 684800 -486.09286 -486.09286 -0.55487516 -1.0262111 0.67130513 -1.3097195 -486.09286 0 684900 -486.09286 -486.09286 -1.0132008 -2.2622433 0.18571942 -0.96307862 -486.09286 0 685000 -486.09286 -486.09286 -0.026217182 -0.046881107 -0.042428667 0.01065823 -486.09286 0 685100 -486.09286 -486.09286 -0.0027329525 -0.016468344 0.0050396018 0.0032298847 -486.09286 0 685200 -486.09286 -486.09286 -7.8412077e-06 -9.4305305e-05 4.2081996e-05 2.8699686e-05 -486.09286 0 685300 -486.09286 -486.09286 9.0997068e-09 -8.2518332e-08 5.2767334e-08 5.7050118e-08 -486.09286 0 685400 -486.09286 -486.09286 -3.5667542e-08 -7.9548995e-08 -9.8060337e-08 7.0606705e-08 -486.09286 0 685454 -486.09286 -486.09286 4.482872e-08 6.8355063e-08 8.1503455e-08 -1.5372358e-08 -486.09286 0 Loop time of 16.5831 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091132329 -486.092862543 -486.092862543 Force two-norm initial, final = 1.06255 8.65763e-11 Force max component initial, final = 0.679687 6.47901e-11 Final line search alpha, max atom move = 1 6.47901e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 85.88 Neigh | 0.36558 | 0.36558 | 0.36558 | 0.0 | 2.20 Comm | 0.55196 | 0.55196 | 0.55196 | 0.0 | 3.33 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.022298 | 0.022298 | 0.022298 | 0.0 | 0.13 Other | | 1.401 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685454 -486.1733 -486.1733 -167.40434 886.77945 -604.65608 -784.33639 -486.1733 0 685500 -486.1748 -486.1748 13.068653 -11.6931 35.777693 15.121364 -486.1748 0 685600 -486.17486 -486.17486 -2.0939169 -2.8173992 -1.8788882 -1.5854633 -486.17486 0 685700 -486.17486 -486.17486 -2.5658685 -3.0515441 -1.9604518 -2.6856097 -486.17486 0 685800 -486.17486 -486.17486 -0.60195136 -1.4423823 -0.73290029 0.36942847 -486.17486 0 685900 -486.17486 -486.17486 0.051499889 -0.027195907 0.044346952 0.13734862 -486.17486 0 686000 -486.17486 -486.17486 0.0010792398 -0.031193298 -0.0086345293 0.043065547 -486.17486 0 686100 -486.17486 -486.17486 -2.1546514e-05 -0.0002406626 3.7459855e-05 0.0001385632 -486.17486 0 686200 -486.17486 -486.17486 -2.9547906e-05 -3.30067e-05 -2.6743681e-05 -2.8893337e-05 -486.17486 0 686300 -486.17486 -486.17486 -3.0061895e-08 -2.3232537e-08 -5.0260486e-08 -1.6692662e-08 -486.17486 0 686308 -486.17486 -486.17486 -1.5932622e-08 1.9458706e-08 -2.1201864e-08 -4.6054708e-08 -486.17486 0 Loop time of 16.7676 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.173298452 -486.174863818 -486.174863818 Force two-norm initial, final = 1.07773 5.38669e-11 Force max component initial, final = 0.704785 3.66069e-11 Final line search alpha, max atom move = 1 3.66069e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.879 | 14.879 | 14.879 | 0.0 | 88.74 Neigh | 0.51857 | 0.51857 | 0.51857 | 0.0 | 3.09 Comm | 0.48894 | 0.48894 | 0.48894 | 0.0 | 2.92 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.01 Other | | 0.8784 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 686308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686308 -486.2396 -486.2396 -150.29991 863.82039 -668.77652 -645.9436 -486.2396 0 686400 -486.24073 -486.24073 8.1243773 3.4181151 19.819747 1.1352699 -486.24073 0 686500 -486.24073 -486.24073 -0.33939787 -0.76299432 2.1310078 -2.3862071 -486.24073 0 686600 -486.24073 -486.24073 -0.53939273 -0.46117453 -0.94230075 -0.21470292 -486.24073 0 686700 -486.24073 -486.24073 -0.0010353004 -0.0015831907 -0.00088061547 -0.00064209499 -486.24073 0 686800 -486.24073 -486.24073 -2.7237999e-05 0.00012034958 -7.8798996e-05 -0.00012326458 -486.24073 0 686900 -486.24073 -486.24073 -4.5435672e-08 -1.8095351e-07 1.1937376e-07 -7.4727258e-08 -486.24073 0 687000 -486.24073 -486.24073 6.661034e-09 -3.4377273e-10 9.5814984e-09 1.0745376e-08 -486.24073 0 687100 -486.24073 -486.24073 2.4124068e-09 6.7304038e-09 -6.0574779e-10 1.1125642e-09 -486.24073 0 687200 -486.24073 -486.24073 5.4321285e-09 9.4634403e-09 9.670088e-10 5.8659363e-09 -486.24073 0 687263 -486.24073 -486.24073 3.7190119e-09 7.4469188e-09 9.4774963e-10 2.7623672e-09 -486.24073 0 Loop time of 18.741 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.239597803 -486.240730531 -486.240730531 Force two-norm initial, final = 1.02329 6.87557e-12 Force max component initial, final = 0.68647 5.91535e-12 Final line search alpha, max atom move = 1 5.91535e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.582 | 16.582 | 16.582 | 0.0 | 88.48 Neigh | 0.52157 | 0.52157 | 0.52157 | 0.0 | 2.78 Comm | 0.35803 | 0.35803 | 0.35803 | 0.0 | 1.91 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0020883 | 0.0020883 | 0.0020883 | 0.0 | 0.01 Other | | 1.277 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 687263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687263 -486.27798 -486.27798 -76.172544 813.6571 -676.74736 -365.42737 -486.27798 0 687300 -486.27847 -486.27847 -5.2287946 -9.2277368 -8.5697564 2.1111093 -486.27847 0 687400 -486.27849 -486.27849 1.8019069 4.8720819 1.1339465 -0.60030771 -486.27849 0 687500 -486.27849 -486.27849 1.1024397 0.76792159 2.7129608 -0.17356322 -486.27849 0 687600 -486.27849 -486.27849 0.053561237 0.18661536 1.1325734 -1.1585051 -486.27849 0 687700 -486.27849 -486.27849 0.02787203 -0.022583528 0.042875496 0.063324121 -486.27849 0 687800 -486.27849 -486.27849 6.5966791e-05 -9.4235463e-06 -3.7633509e-05 0.00024495743 -486.27849 0 687900 -486.27849 -486.27849 9.149909e-06 2.8996015e-05 -1.5986982e-05 1.4440694e-05 -486.27849 0 687928 -486.27849 -486.27849 1.2537598e-05 2.7525587e-05 -4.6663073e-07 1.0553838e-05 -486.27849 0 Loop time of 13.1126 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.277981424 -486.278491997 -486.278491997 Force two-norm initial, final = 0.895529 2.35459e-08 Force max component initial, final = 0.646549 2.1864e-08 Final line search alpha, max atom move = 1 2.1864e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.642 | 11.642 | 11.642 | 0.0 | 88.79 Neigh | 0.36428 | 0.36428 | 0.36428 | 0.0 | 2.78 Comm | 0.33044 | 0.33044 | 0.33044 | 0.0 | 2.52 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.16 Modify | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.01 Other | | 0.7535 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 687928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687928 -486.27745 -486.27745 3.4880726 683.88777 -675.32321 1.8996674 -486.27745 0 688000 -486.27763 -486.27763 -2.6822814 -2.1519743 -2.3879917 -3.5068782 -486.27763 0 688100 -486.27763 -486.27763 0.17803404 0.45320257 -0.28517803 0.36607758 -486.27763 0 688200 -486.27763 -486.27763 -0.22503173 -0.32645443 -0.29248799 -0.056152773 -486.27763 0 688300 -486.27763 -486.27763 -0.065156304 -0.14566471 0.20006209 -0.24986628 -486.27763 0 688400 -486.27763 -486.27763 -0.012140641 -0.0070285699 0.04611895 -0.075512304 -486.27763 0 688497 -486.27763 -486.27763 0.0079899267 0.017017177 0.016719246 -0.0097666428 -486.27763 0 Loop time of 10.9127 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 = -486.277448106 -486.277632476 -486.277632476 Force two-norm initial, final = 0.764369 4.41704e-05 Force max component initial, final = 0.543408 1.35178e-05 Final line search alpha, max atom move = 1 1.35178e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.053 | 10.053 | 10.053 | 0.0 | 92.12 Neigh | 0.05152 | 0.05152 | 0.05152 | 0.0 | 0.47 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 1.84 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.017583 | 0.017583 | 0.017583 | 0.0 | 0.16 Other | | 0.59 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 688497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688497 -486.2307 -486.2307 97.850908 490.76872 -642.63575 445.41976 -486.2307 0 688500 -486.23087 -486.23087 -115.00951 -383.96571 -67.164939 106.10213 -486.23087 0 688600 -486.23128 -486.23128 5.5019886 8.0842563 8.6977259 -0.27601651 -486.23128 0 688700 -486.23128 -486.23128 -1.6719479 0.076524049 -2.4514624 -2.6409053 -486.23128 0 688800 -486.23128 -486.23128 -0.34560107 -0.54739015 -0.26280872 -0.22660432 -486.23128 0 688900 -486.23128 -486.23128 0.20468098 0.017080642 0.07706263 0.51989966 -486.23128 0 689000 -486.23128 -486.23128 0.50339806 0.43325034 0.73599882 0.34094501 -486.23128 0 689100 -486.23128 -486.23128 0.2068561 0.067546994 0.3352367 0.21778461 -486.23128 0 689200 -486.23128 -486.23128 0.083086372 -0.070795106 -0.025539579 0.3455938 -486.23128 0 689300 -486.23128 -486.23128 -0.0070662084 -0.0046472148 -0.0008325694 -0.015718841 -486.23128 0 689400 -486.23128 -486.23128 -9.6542359e-06 -5.4334563e-06 -1.2083504e-05 -1.1445747e-05 -486.23128 0 689500 -486.23128 -486.23128 -2.6186522e-07 -3.4322005e-07 -2.7108528e-07 -1.7129034e-07 -486.23128 0 689600 -486.23128 -486.23128 1.2124529e-08 5.6417187e-10 3.7188557e-08 -1.3791409e-09 -486.23128 0 689652 -486.23128 -486.23128 1.5032288e-09 1.1092019e-08 8.6424667e-09 -1.5224799e-08 -486.23128 0 Loop time of 22.1297 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.230704513 -486.231282898 -486.231282898 Force two-norm initial, final = 0.744478 1.71469e-11 Force max component initial, final = 0.510629 1.20967e-11 Final line search alpha, max atom move = 1 1.20967e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 88.81 Neigh | 0.22978 | 0.22978 | 0.22978 | 0.0 | 1.04 Comm | 0.58745 | 0.58745 | 0.58745 | 0.0 | 2.65 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.018884 | 0.018884 | 0.018884 | 0.0 | 0.09 Other | | 1.639 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 689652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689652 -486.13544 -486.13544 194.73788 252.94833 -575.97321 907.23851 -486.13544 0 689700 -486.13734 -486.13734 -114.90612 -167.75688 -158.99745 -17.964018 -486.13734 0 689800 -486.13739 -486.13739 -1.0107595 -6.2715292 2.8499659 0.38928479 -486.13739 0 689900 -486.13739 -486.13739 -0.72505019 0.080590536 -1.8715787 -0.38416246 -486.13739 0 690000 -486.13739 -486.13739 -0.012060683 0.057662973 -0.361437 0.26759198 -486.13739 0 690100 -486.13739 -486.13739 0.090662321 -0.027160668 0.10080923 0.1983384 -486.13739 0 690200 -486.13739 -486.13739 -0.0018384627 0.0013292694 0.0043449927 -0.01118965 -486.13739 0 690300 -486.13739 -486.13739 0.0011593066 0.0026096765 -0.0082891058 0.0091573491 -486.13739 0 690400 -486.13739 -486.13739 1.7241475e-06 2.1741855e-05 -1.8673922e-05 2.1045087e-06 -486.13739 0 690500 -486.13739 -486.13739 -1.1799954e-08 -1.8040582e-08 -1.5991337e-08 -1.3679422e-09 -486.13739 0 690528 -486.13739 -486.13739 2.6323789e-09 -1.0027007e-08 -7.7866497e-10 1.8702809e-08 -486.13739 0 Loop time of 17.0839 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.135443973 -486.137393173 -486.137393173 Force two-norm initial, final = 0.913282 2.05483e-11 Force max component initial, final = 0.720918 1.486e-11 Final line search alpha, max atom move = 1 1.486e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 90.10 Neigh | 0.45675 | 0.45675 | 0.45675 | 0.0 | 2.67 Comm | 0.31498 | 0.31498 | 0.31498 | 0.0 | 1.84 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.022371 | 0.022371 | 0.022371 | 0.0 | 0.13 Other | | 0.896 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 690528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690528 -485.99618 -485.99618 300.29975 18.540077 -495.84727 1378.2065 -485.99618 0 690600 -486.00019 -486.00019 -28.926114 2.6982481 0.61229562 -90.088887 -486.00019 0 690700 -486.00029 -486.00029 -4.1514428 -1.3594353 0.014987675 -11.109881 -486.00029 0 690800 -486.0003 -486.0003 -0.9297621 -1.7585763 -0.69662224 -0.33408774 -486.0003 0 690900 -486.0003 -486.0003 -0.33599584 -0.52491222 -0.25938083 -0.22369447 -486.0003 0 691000 -486.0003 -486.0003 0.35550728 0.45731384 0.27427854 0.33492947 -486.0003 0 691100 -486.0003 -486.0003 0.051536712 0.094107625 -0.038371329 0.098873841 -486.0003 0 691200 -486.0003 -486.0003 -0.00054811207 0.021623507 -0.034456874 0.01118903 -486.0003 0 691300 -486.0003 -486.0003 0.0067466087 0.0078233798 0.0062225184 0.0061939278 -486.0003 0 691400 -486.0003 -486.0003 4.4111875e-07 3.0131913e-07 4.9500173e-07 5.2703538e-07 -486.0003 0 691500 -486.0003 -486.0003 3.8577585e-09 1.0288847e-08 1.114e-08 -9.8555711e-09 -486.0003 0 691544 -486.0003 -486.0003 1.4109869e-08 8.0883102e-09 1.1848384e-08 2.2392914e-08 -486.0003 0 Loop time of 19.8614 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.99618157 -486.000298714 -486.000298714 Force two-norm initial, final = 1.22323 2.4906e-11 Force max component initial, final = 1.0953 1.77932e-11 Final line search alpha, max atom move = 1 1.77932e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.638 | 17.638 | 17.638 | 0.0 | 88.80 Neigh | 0.69965 | 0.69965 | 0.69965 | 0.0 | 3.52 Comm | 0.37294 | 0.37294 | 0.37294 | 0.0 | 1.88 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 0.01 Other | | 1.149 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 691544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691544 -485.82208 -485.82208 361.43056 -231.23405 -433.18209 1748.7078 -485.82208 0 691600 -485.82845 -485.82845 -11.516408 -26.900253 -24.923359 17.274388 -485.82845 0 691700 -485.82859 -485.82859 1.9773104 2.0499237 -1.9122452 5.7942525 -485.82859 0 691800 -485.8286 -485.8286 0.095230926 -0.93652114 0.1449621 1.0772518 -485.8286 0 691900 -485.8286 -485.8286 0.093083525 0.96722438 1.5129687 -2.2009425 -485.8286 0 692000 -485.8286 -485.8286 0.0047710307 -0.0028204404 0.0078224035 0.0093111291 -485.8286 0 692100 -485.8286 -485.8286 4.1949208e-05 0.00045952213 -0.00061341764 0.00027974314 -485.8286 0 692200 -485.8286 -485.8286 -1.2661486e-06 5.9542552e-06 -5.4178268e-06 -4.3348742e-06 -485.8286 0 692300 -485.8286 -485.8286 -1.1397849e-07 -4.6881324e-09 2.91263e-07 -6.2851034e-07 -485.8286 0 692400 -485.8286 -485.8286 -2.0147656e-08 -2.4323397e-08 -6.7396917e-09 -2.9379881e-08 -485.8286 0 692500 -485.8286 -485.8286 1.629486e-09 -7.4519451e-09 5.7971103e-09 6.5432929e-09 -485.8286 0 692597 -485.8286 -485.8286 1.7356879e-09 1.8353624e-09 1.9339567e-09 1.4377446e-09 -485.8286 0 Loop time of 20.5683 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.82208488 -485.828596337 -485.828596337 Force two-norm initial, final = 1.52008 3.87356e-12 Force max component initial, final = 1.38999 1.53771e-12 Final line search alpha, max atom move = 1 1.53771e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.268 | 17.268 | 17.268 | 0.0 | 83.96 Neigh | 0.62183 | 0.62183 | 0.62183 | 0.0 | 3.02 Comm | 0.76752 | 0.76752 | 0.76752 | 0.0 | 3.73 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.01 Other | | 1.908 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692597 -485.62498 -485.62498 421.03756 -417.59598 -349.04265 2029.7513 -485.62498 0 692600 -485.62964 -485.62964 -705.61922 -862.20986 -2201.1466 946.49882 -485.62964 0 692700 -485.63331 -485.63331 -28.014985 2.6481988 -45.59767 -41.095485 -485.63331 0 692800 -485.63334 -485.63334 2.3573612 -0.017460463 2.6302288 4.4593153 -485.63334 0 692900 -485.63335 -485.63335 -2.0116018 -4.9422862 0.54161065 -1.6341299 -485.63335 0 693000 -485.63335 -485.63335 0.12197159 0.067380634 0.19726262 0.10127153 -485.63335 0 693100 -485.63335 -485.63335 0.044549427 0.14032154 0.0054649268 -0.012138188 -485.63335 0 693200 -485.63335 -485.63335 0.0058927828 0.016580469 0.0029745063 -0.0018766271 -485.63335 0 693300 -485.63335 -485.63335 0.0003284927 0.00086951283 0.00016060917 -4.4643898e-05 -485.63335 0 693400 -485.63335 -485.63335 -1.0379962e-07 -8.88072e-08 -1.939196e-07 -2.8672064e-08 -485.63335 0 693425 -485.63335 -485.63335 6.1796138e-08 -7.4337512e-08 9.3983894e-08 1.6574203e-07 -485.63335 0 Loop time of 16.3018 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 = -485.624980664 -485.633345809 -485.633345809 Force two-norm initial, final = 1.75799 1.63678e-10 Force max component initial, final = 1.61375 1.31744e-10 Final line search alpha, max atom move = 1 1.31744e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.185 | 14.185 | 14.185 | 0.0 | 87.01 Neigh | 0.59334 | 0.59334 | 0.59334 | 0.0 | 3.64 Comm | 0.56642 | 0.56642 | 0.56642 | 0.0 | 3.47 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.022278 | 0.022278 | 0.022278 | 0.0 | 0.14 Other | | 0.9346 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 693425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693425 -485.41691 -485.41691 452.35069 -559.37432 -271.75545 2188.1818 -485.41691 0 693500 -485.42618 -485.42618 -82.760261 -91.504166 -94.758057 -62.01856 -485.42618 0 693600 -485.42629 -485.42629 -2.134064 -8.5604828 4.6552508 -2.4969599 -485.42629 0 693700 -485.4263 -485.4263 2.8296268 -3.4709122 2.1140491 9.8457436 -485.4263 0 693800 -485.4263 -485.4263 0.14179424 0.86187294 0.027218526 -0.46370874 -485.4263 0 693900 -485.4263 -485.4263 -0.054016348 -0.061835441 -0.043258747 -0.056954857 -485.4263 0 693976 -485.4263 -485.4263 -0.0059826796 0.0077513455 -0.0082797246 -0.01741966 -485.4263 0 Loop time of 11.352 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.416910907 -485.426297276 -485.426297276 Force two-norm initial, final = 1.90103 1.85738e-05 Force max component initial, final = 1.74017 1.38502e-05 Final line search alpha, max atom move = 1 1.38502e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7195 | 9.7195 | 9.7195 | 0.0 | 85.62 Neigh | 0.82322 | 0.82322 | 0.82322 | 0.0 | 7.25 Comm | 0.25725 | 0.25725 | 0.25725 | 0.0 | 2.27 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.5505 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 102 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 : 693976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693976 -485.20943 -485.20943 453.77587 -681.55958 -199.69406 2242.5813 -485.20943 0 694000 -485.21804 -485.21804 18.926577 40.008706 -2.2068374 18.977862 -485.21804 0 694100 -485.21893 -485.21893 -12.074505 -16.105907 -16.73391 -3.3836981 -485.21893 0 694200 -485.21893 -485.21893 2.9924472 0.72107561 5.4284603 2.8278056 -485.21893 0 694300 -485.21893 -485.21893 1.0177153 0.69485379 2.069397 0.28889504 -485.21893 0 694400 -485.21893 -485.21893 -0.0094974572 -0.036696431 0.031090376 -0.022886317 -485.21893 0 694500 -485.21893 -485.21893 -0.0001771828 -0.00097998107 0.00046477862 -1.6345958e-05 -485.21893 0 694600 -485.21893 -485.21893 -5.5466319e-07 -5.6792693e-07 -6.2385966e-07 -4.7220298e-07 -485.21893 0 694692 -485.21893 -485.21893 -1.1419704e-08 -3.1114165e-08 -1.3449999e-08 1.0305051e-08 -485.21893 0 Loop time of 14.1347 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.20943006 -485.218931987 -485.218931987 Force two-norm initial, final = 1.96156 4.4272e-11 Force max component initial, final = 1.78395 2.47647e-11 Final line search alpha, max atom move = 1 2.47647e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.232 | 12.232 | 12.232 | 0.0 | 86.54 Neigh | 0.48491 | 0.48491 | 0.48491 | 0.0 | 3.43 Comm | 0.37754 | 0.37754 | 0.37754 | 0.0 | 2.67 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.15 Modify | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.16 Other | | 0.9972 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 694692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694692 -485.17583 -485.17583 109.20863 -10.776314 -152.8974 491.29961 -485.17583 0 694700 -485.17614 -485.17614 -86.839371 -228.07685 72.848165 -105.28943 -485.17614 0 694800 -485.17625 -485.17625 -5.8191294 -12.013437 -10.598512 5.1545609 -485.17625 0 694900 -485.17625 -485.17625 -0.84474726 -2.3441567 -2.27239 2.0823049 -485.17625 0 695000 -485.17625 -485.17625 0.28186316 0.24054718 0.1156391 0.4894032 -485.17625 0 695100 -485.17625 -485.17625 0.003220765 0.0069857084 -0.00056261398 0.0032392007 -485.17625 0 695121 -485.17625 -485.17625 0.00088191088 0.00084442189 0.00075340875 0.001047902 -485.17625 0 Loop time of 8.34454 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.175832712 -485.176254152 -485.176254152 Force two-norm initial, final = 0.426342 1.42349e-06 Force max component initial, final = 0.390944 8.33821e-07 Final line search alpha, max atom move = 1 8.33821e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3585 | 7.3585 | 7.3585 | 0.0 | 88.18 Neigh | 0.25011 | 0.25011 | 0.25011 | 0.0 | 3.00 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 1.66 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.5965 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 695121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695121 -484.9653 -484.9653 442.33816 -701.62257 -180.56375 2209.2008 -484.9653 0 695200 -484.97416 -484.97416 -65.221532 -30.931384 -125.43817 -39.295044 -484.97416 0 695300 -484.97429 -484.97429 -11.798993 -15.238926 -12.7897 -7.368353 -484.97429 0 695400 -484.97429 -484.97429 -0.31197686 -0.3229108 -0.22943559 -0.38358421 -484.97429 0 695500 -484.97429 -484.97429 -0.4951567 -0.39286206 -0.22309796 -0.86951008 -484.97429 0 695600 -484.97429 -484.97429 -0.0048461757 -0.010138615 -0.018559024 0.014159112 -484.97429 0 695700 -484.97429 -484.97429 -3.904627e-05 -2.1373926e-05 -0.00010077444 5.0095517e-06 -484.97429 0 695800 -484.97429 -484.97429 -3.8772726e-08 1.4570204e-07 -4.1297473e-08 -2.2072275e-07 -484.97429 0 695823 -484.97429 -484.97429 9.8557333e-08 9.8851605e-08 5.862889e-08 1.381915e-07 -484.97429 0 Loop time of 14.3454 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.96529818 -484.974287564 -484.974287564 Force two-norm initial, final = 1.93785 1.82445e-10 Force max component initial, final = 1.75807 1.09953e-10 Final line search alpha, max atom move = 1 1.09953e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.293 | 12.293 | 12.293 | 0.0 | 85.69 Neigh | 0.84563 | 0.84563 | 0.84563 | 0.0 | 5.89 Comm | 0.38605 | 0.38605 | 0.38605 | 0.0 | 2.69 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.15 Other | | 0.7984 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695823 -484.78265 -484.78265 408.83613 -691.38412 -131.81444 2049.7069 -484.78265 0 695900 -484.78998 -484.78998 -58.266168 -84.29475 -30.272091 -60.231663 -484.78998 0 696000 -484.79016 -484.79016 -1.3100954 -2.435683 -0.47609956 -1.0185037 -484.79016 0 696100 -484.79016 -484.79016 -1.7193166 -3.4812131 0.048046605 -1.7247834 -484.79016 0 696200 -484.79017 -484.79017 1.5293662 1.6425865 2.1415177 0.80399456 -484.79017 0 696300 -484.79017 -484.79017 -0.48580385 -1.2919186 0.11477393 -0.28026688 -484.79017 0 696400 -484.79017 -484.79017 -0.41142857 -0.11095389 -0.64548129 -0.47785054 -484.79017 0 696500 -484.79017 -484.79017 -0.19891286 -0.048705155 -0.35592051 -0.19211291 -484.79017 0 696600 -484.79017 -484.79017 0.00023295335 0.00348142 0.0047176168 -0.0075001767 -484.79017 0 696700 -484.79017 -484.79017 6.6270261e-06 1.2301078e-06 8.242195e-06 1.0408776e-05 -484.79017 0 696800 -484.79017 -484.79017 -2.8813481e-07 -3.175643e-07 -1.1301223e-07 -4.338279e-07 -484.79017 0 696900 -484.79017 -484.79017 -4.2784794e-09 -9.0639608e-09 -3.7047995e-09 -6.667797e-11 -484.79017 0 696936 -484.79017 -484.79017 -8.7097483e-09 -9.4602677e-09 -8.4637161e-09 -8.2052611e-09 -484.79017 0 Loop time of 22.5168 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.782647977 -484.790165679 -484.790165679 Force two-norm initial, final = 1.80376 1.37042e-11 Force max component initial, final = 1.63164 7.53448e-12 Final line search alpha, max atom move = 1 7.53448e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.663 | 19.663 | 19.663 | 0.0 | 87.33 Neigh | 1.282 | 1.282 | 1.282 | 0.0 | 5.69 Comm | 0.52751 | 0.52751 | 0.52751 | 0.0 | 2.34 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0024841 | 0.0024841 | 0.0024841 | 0.0 | 0.01 Other | | 1.041 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696936 -484.62341 -484.62341 350.01004 -637.62355 -104.77457 1792.4282 -484.62341 0 697000 -484.629 -484.629 34.425262 76.07526 -4.9574312 32.157957 -484.629 0 697100 -484.62916 -484.62916 -6.9196412 -8.870396 -11.77715 -0.11137771 -484.62916 0 697200 -484.62916 -484.62916 0.33352808 0.13640016 0.34185097 0.52233311 -484.62916 0 697300 -484.62916 -484.62916 -0.021142563 0.059561644 0.011855606 -0.13484494 -484.62916 0 697400 -484.62916 -484.62916 -0.029912371 -0.083999037 -0.057951884 0.052213808 -484.62916 0 697425 -484.62916 -484.62916 0.0069311964 0.0093185877 0.0041942923 0.0072807093 -484.62916 0 Loop time of 10.0279 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 = -484.623408798 -484.629159071 -484.629159071 Force two-norm initial, final = 1.58528 1.22238e-05 Force max component initial, final = 1.42725 7.42334e-06 Final line search alpha, max atom move = 1 7.42334e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0479 | 8.0479 | 8.0479 | 0.0 | 80.25 Neigh | 0.66759 | 0.66759 | 0.66759 | 0.0 | 6.66 Comm | 0.4799 | 0.4799 | 0.4799 | 0.0 | 4.79 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.01 Other | | 0.8312 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697425 -484.49099 -484.49099 294.09955 -541.22201 -75.305492 1498.8261 -484.49099 0 697500 -484.49493 -484.49493 1.8176963 -13.885044 -9.7829383 29.121071 -484.49493 0 697600 -484.49498 -484.49498 -1.4170394 -1.163414 -2.5585244 -0.5291798 -484.49498 0 697700 -484.49498 -484.49498 0.24957911 0.035194506 -0.14739696 0.8609398 -484.49498 0 697800 -484.49498 -484.49498 -0.33748516 -0.41160852 -0.38645175 -0.21439521 -484.49498 0 697900 -484.49498 -484.49498 0.043802185 0.029651509 0.059570118 0.042184929 -484.49498 0 697943 -484.49498 -484.49498 -0.0024427727 0.0011245934 -0.00074260369 -0.0077103077 -484.49498 0 Loop time of 10.5936 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.490993663 -484.494977329 -484.494977329 Force two-norm initial, final = 1.32692 2.38082e-05 Force max component initial, final = 1.19377 6.14048e-06 Final line search alpha, max atom move = 1 6.14048e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9592 | 8.9592 | 8.9592 | 0.0 | 84.57 Neigh | 0.78559 | 0.78559 | 0.78559 | 0.0 | 7.42 Comm | 0.22864 | 0.22864 | 0.22864 | 0.0 | 2.16 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.037802 | 0.037802 | 0.037802 | 0.0 | 0.36 Other | | 0.582 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697943 -484.38788 -484.38788 247.4199 -421.86612 -39.105115 1203.2309 -484.38788 0 698000 -484.39029 -484.39029 -1.5993643 6.5323343 -23.947021 12.616594 -484.39029 0 698100 -484.39034 -484.39034 -6.3512242 -5.8184741 -5.2964918 -7.9387067 -484.39034 0 698200 -484.39034 -484.39034 0.95430648 0.096560369 0.23136661 2.5349925 -484.39034 0 698300 -484.39034 -484.39034 -0.39834496 -0.38666601 -0.4408675 -0.36750136 -484.39034 0 698400 -484.39034 -484.39034 0.069241765 -0.0011074237 0.12534784 0.083484876 -484.39034 0 698500 -484.39034 -484.39034 -9.2748794e-06 -7.4164381e-06 -8.3783596e-06 -1.202984e-05 -484.39034 0 698527 -484.39034 -484.39034 -1.7914075e-07 8.3959395e-07 -6.855176e-07 -6.9149859e-07 -484.39034 0 Loop time of 11.703 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.387882193 -484.390344207 -484.390344207 Force two-norm initial, final = 1.05906 7.11609e-09 Force max component initial, final = 0.958548 1.68193e-09 Final line search alpha, max atom move = 1 1.68193e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 87.68 Neigh | 0.42228 | 0.42228 | 0.42228 | 0.0 | 3.61 Comm | 0.37476 | 0.37476 | 0.37476 | 0.0 | 3.20 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.01 Other | | 0.6427 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 698527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698527 -484.316 -484.316 178.94815 -296.16288 -20.921438 853.92876 -484.316 0 698600 -484.31719 -484.31719 -25.090085 -45.067576 -26.028218 -4.1744629 -484.31719 0 698700 -484.31723 -484.31723 1.058771 -4.6655327 0.45206206 7.3897837 -484.31723 0 698800 -484.31723 -484.31723 -1.2190293 -3.0529114 0.96371637 -1.5678928 -484.31723 0 698900 -484.31723 -484.31723 0.55820173 0.90021585 0.42960992 0.3447794 -484.31723 0 699000 -484.31723 -484.31723 0.010366483 -0.0094744628 0.0051134396 0.035460472 -484.31723 0 699100 -484.31723 -484.31723 0.00020989039 0.00050473417 0.00020296679 -7.8029793e-05 -484.31723 0 699200 -484.31723 -484.31723 8.7788078e-06 8.4993155e-06 4.407798e-06 1.342931e-05 -484.31723 0 699300 -484.31723 -484.31723 -2.2135906e-08 -8.4374006e-09 -1.9503556e-08 -3.8466762e-08 -484.31723 0 699306 -484.31723 -484.31723 -1.3368274e-07 -4.2739967e-09 -2.3117019e-07 -1.6560404e-07 -484.31723 0 Loop time of 15.5233 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.315999987 -484.317229107 -484.317229107 Force two-norm initial, final = 0.750171 2.3015e-10 Force max component initial, final = 0.680402 1.84212e-10 Final line search alpha, max atom move = 1 1.84212e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.277 | 13.277 | 13.277 | 0.0 | 85.53 Neigh | 0.62654 | 0.62654 | 0.62654 | 0.0 | 4.04 Comm | 0.56278 | 0.56278 | 0.56278 | 0.0 | 3.63 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 0.01 Other | | 1.055 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 699306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699306 -484.27631 -484.27631 87.561965 -165.59281 -25.648581 453.92728 -484.27631 0 699400 -484.2767 -484.2767 -11.909867 -11.633413 -15.403362 -8.6928247 -484.2767 0 699500 -484.2767 -484.2767 0.68731506 3.1950276 -3.5657253 2.4326428 -484.2767 0 699600 -484.2767 -484.2767 0.74003347 -0.18567834 1.7341037 0.67167504 -484.2767 0 699700 -484.2767 -484.2767 0.05677173 0.024673861 0.18340721 -0.037765886 -484.2767 0 699800 -484.2767 -484.2767 0.036231936 0.039811284 0.024818819 0.044065705 -484.2767 0 699900 -484.2767 -484.2767 0.0019601296 -0.004962098 0.006948653 0.0038938339 -484.2767 0 700000 -484.2767 -484.2767 -6.1741727e-05 -0.00068356676 -0.00054404434 0.0010423859 -484.2767 0 700100 -484.2767 -484.2767 1.7662359e-08 -1.1149441e-08 1.7454476e-07 -1.1040825e-07 -484.2767 0 700139 -484.2767 -484.2767 3.1655827e-08 2.1625418e-08 6.0702028e-08 1.2640035e-08 -484.2767 0 Loop time of 16.2839 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.276314247 -484.27670085 -484.27670085 Force two-norm initial, final = 0.403236 8.46791e-11 Force max component initial, final = 0.361734 4.83758e-11 Final line search alpha, max atom move = 1 4.83758e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 88.23 Neigh | 0.3475 | 0.3475 | 0.3475 | 0.0 | 2.13 Comm | 0.38491 | 0.38491 | 0.38491 | 0.0 | 2.36 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.042659 | 0.042659 | 0.042659 | 0.0 | 0.26 Other | | 1.14 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 700139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700139 -484.26899 -484.26899 29.118155 -18.305804 -4.4458081 110.10608 -484.26899 0 700200 -484.26902 -484.26902 1.3581729 -4.8408055 5.0178181 3.8975062 -484.26902 0 700300 -484.26902 -484.26902 0.469784 -0.64152376 0.74702617 1.3038496 -484.26902 0 700400 -484.26903 -484.26903 0.51707537 0.75187573 0.51453045 0.28481992 -484.26903 0 700500 -484.26903 -484.26903 0.89309826 1.4112399 0.47503232 0.79302252 -484.26903 0 700600 -484.26903 -484.26903 0.0017707464 0.034654344 0.013561015 -0.042903119 -484.26903 0 700700 -484.26903 -484.26903 1.7229825e-05 8.422972e-06 0.00018091602 -0.00013764951 -484.26903 0 700710 -484.26903 -484.26903 1.8733334e-07 8.3287794e-06 7.4350771e-07 -8.5102871e-06 -484.26903 0 Loop time of 11.0624 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.268986186 -484.269025162 -484.269025162 Force two-norm initial, final = 0.0957007 4.28977e-08 Force max component initial, final = 0.0877492 1.04518e-08 Final line search alpha, max atom move = 1 1.04518e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.021 | 10.021 | 10.021 | 0.0 | 90.59 Neigh | 0.2427 | 0.2427 | 0.2427 | 0.0 | 2.19 Comm | 0.25869 | 0.25869 | 0.25869 | 0.0 | 2.34 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 0.5379 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 700710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700710 -484.29406 -484.29406 -69.051978 99.397258 -1.3523351 -305.20086 -484.29406 0 700800 -484.29422 -484.29422 -8.6879432 0.15509019 -8.1287978 -18.090122 -484.29422 0 700900 -484.29423 -484.29423 0.31864231 1.9754251 0.7653717 -1.7848699 -484.29423 0 701000 -484.29423 -484.29423 -0.11055448 0.11722508 0.38483086 -0.83371939 -484.29423 0 701100 -484.29423 -484.29423 0.26157728 0.33242255 -0.32529211 0.7776014 -484.29423 0 701200 -484.29423 -484.29423 0.0035862706 0.0036043812 0.0039627402 0.0031916904 -484.29423 0 701300 -484.29423 -484.29423 0.00043148499 -3.4177848e-05 0.00094422279 0.00038441002 -484.29423 0 701400 -484.29423 -484.29423 1.5613071e-05 -7.6344062e-06 3.5910501e-05 1.8563119e-05 -484.29423 0 701500 -484.29423 -484.29423 7.1618131e-08 1.5496824e-08 1.4942786e-07 4.9929708e-08 -484.29423 0 701600 -484.29423 -484.29423 3.792866e-09 2.5027735e-09 6.209071e-09 2.6667536e-09 -484.29423 0 Loop time of 17.3557 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.294063048 -484.294225593 -484.294225593 Force two-norm initial, final = 0.266412 6.15968e-12 Force max component initial, final = 0.243235 4.94825e-12 Final line search alpha, max atom move = 1 4.94825e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.496 | 15.496 | 15.496 | 0.0 | 89.28 Neigh | 0.27365 | 0.27365 | 0.27365 | 0.0 | 1.58 Comm | 0.45709 | 0.45709 | 0.45709 | 0.0 | 2.63 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0019455 | 0.0019455 | 0.0019455 | 0.0 | 0.01 Other | | 1.127 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 701600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701600 -484.35113 -484.35113 -128.311 240.07413 16.900188 -641.90732 -484.35113 0 701700 -484.35187 -484.35187 1.2555201 3.5824924 -2.7112463 2.8953142 -484.35187 0 701800 -484.35187 -484.35187 0.25066853 1.2100862 -0.78174142 0.32366079 -484.35187 0 701900 -484.35187 -484.35187 0.30121339 -0.046017348 0.30127556 0.64838195 -484.35187 0 702000 -484.35187 -484.35187 0.04765454 0.23639926 -0.22921008 0.13577444 -484.35187 0 702094 -484.35187 -484.35187 0.047698244 0.07314949 0.051190194 0.01875505 -484.35187 0 Loop time of 9.88458 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.351132188 -484.351874934 -484.351874934 Force two-norm initial, final = 0.56945 7.29523e-05 Force max component initial, final = 0.511553 5.82854e-05 Final line search alpha, max atom move = 1 5.82854e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7116 | 8.7116 | 8.7116 | 0.0 | 88.13 Neigh | 0.33318 | 0.33318 | 0.33318 | 0.0 | 3.37 Comm | 0.31681 | 0.31681 | 0.31681 | 0.0 | 3.21 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.22 Other | | 0.5013 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 702094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702094 -484.43952 -484.43952 -196.85775 361.917 36.249891 -988.74013 -484.43952 0 702100 -484.4407 -484.4407 -81.777867 -140.78893 -158.81947 54.274798 -484.4407 0 702200 -484.44127 -484.44127 3.3421177 3.0323392 4.5241123 2.4699016 -484.44127 0 702300 -484.44128 -484.44128 -0.65743625 -0.024776475 -0.78265925 -1.164873 -484.44128 0 702400 -484.44128 -484.44128 0.20412041 0.25480969 0.17213441 0.18541713 -484.44128 0 702500 -484.44128 -484.44128 0.0010807211 0.0023266387 -0.0023022381 0.0032177626 -484.44128 0 702600 -484.44128 -484.44128 7.2042427e-05 0.00021950155 0.00016238687 -0.00016576114 -484.44128 0 702700 -484.44128 -484.44128 -1.9303182e-08 1.3080411e-07 -7.1539582e-08 -1.1717408e-07 -484.44128 0 702744 -484.44128 -484.44128 -5.570812e-09 -5.2583818e-08 -1.7748534e-08 5.3619916e-08 -484.44128 0 Loop time of 12.9274 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.439517717 -484.441275501 -484.441275501 Force two-norm initial, final = 0.874652 6.18536e-11 Force max component initial, final = 0.787875 4.27293e-11 Final line search alpha, max atom move = 1 4.27293e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.35 | 11.35 | 11.35 | 0.0 | 87.80 Neigh | 0.51205 | 0.51205 | 0.51205 | 0.0 | 3.96 Comm | 0.17083 | 0.17083 | 0.17083 | 0.0 | 1.32 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.01 Other | | 0.8923 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 702744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702744 -484.55813 -484.55813 -277.94335 447.93489 41.480318 -1323.2452 -484.55813 0 702800 -484.5611 -484.5611 -51.807863 10.43444 -110.648 -55.210033 -484.5611 0 702900 -484.56129 -484.56129 2.2762709 -0.33261749 5.2842635 1.8771667 -484.56129 0 703000 -484.56129 -484.56129 -1.3353673 -3.5748242 -1.8019525 1.3706749 -484.56129 0 703100 -484.56129 -484.56129 0.13417322 -1.5025624 3.0520396 -1.1469576 -484.56129 0 703200 -484.56129 -484.56129 -0.18029008 -0.26116751 -0.12765813 -0.15204458 -484.56129 0 703300 -484.56129 -484.56129 -0.00093574107 -0.0021322513 0.00025619676 -0.00093116867 -484.56129 0 703400 -484.56129 -484.56129 -7.6885797e-06 -4.8110545e-06 -4.5082608e-07 -1.7803859e-05 -484.56129 0 703499 -484.56129 -484.56129 1.1959807e-07 2.587514e-07 1.0620976e-07 -6.1669341e-09 -484.56129 0 Loop time of 15.1696 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.558129155 -484.561292228 -484.561292228 Force two-norm initial, final = 1.16044 1.24003e-09 Force max component initial, final = 1.05426 3.42867e-10 Final line search alpha, max atom move = 1 3.42867e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.175 | 13.175 | 13.175 | 0.0 | 86.85 Neigh | 0.68765 | 0.68765 | 0.68765 | 0.0 | 4.53 Comm | 0.31583 | 0.31583 | 0.31583 | 0.0 | 2.08 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.15 Other | | 0.9686 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 78 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 : 703499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703499 -484.70501 -484.70501 -320.14635 556.65175 69.34171 -1586.4325 -484.70501 0 703500 -484.70538 -484.70538 212.23656 274.52557 133.48615 228.69797 -484.70538 0 703600 -484.70962 -484.70962 14.864242 -19.570881 31.390557 32.773049 -484.70962 0 703700 -484.70972 -484.70972 4.9914283 3.6696024 12.274946 -0.97026334 -484.70972 0 703800 -484.70972 -484.70972 -2.9664072 -1.4880501 -4.5629601 -2.8482113 -484.70972 0 703900 -484.70972 -484.70972 -0.11164274 -0.10319333 -0.047492297 -0.18424258 -484.70972 0 704000 -484.70972 -484.70972 0.0044991037 0.05651165 0.0234889 -0.066503239 -484.70972 0 704100 -484.70972 -484.70972 0.0012996726 0.0024332632 0.00074941642 0.00071633811 -484.70972 0 704167 -484.70972 -484.70972 -0.0024044759 -0.0039433415 -0.0006784256 -0.0025916605 -484.70972 0 Loop time of 13.9097 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.70501047 -484.709723287 -484.709723287 Force two-norm initial, final = 1.39836 4.13178e-06 Force max component initial, final = 1.26368 3.1398e-06 Final line search alpha, max atom move = 1 3.1398e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.741 | 11.741 | 11.741 | 0.0 | 84.41 Neigh | 1.0243 | 1.0243 | 1.0243 | 0.0 | 7.36 Comm | 0.3261 | 0.3261 | 0.3261 | 0.0 | 2.34 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.13 Other | | 0.7999 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 124 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 : 704167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704167 -484.87698 -484.87698 -365.91777 634.52573 99.428818 -1831.7079 -484.87698 0 704200 -484.88264 -484.88264 69.101214 135.48719 156.98197 -85.165524 -484.88264 0 704300 -484.88335 -484.88335 -47.634722 19.874774 -115.42801 -47.35093 -484.88335 0 704400 -484.88337 -484.88337 3.8713814 2.3701786 7.5680409 1.6759246 -484.88337 0 704500 -484.88338 -484.88338 3.116239 0.89802016 1.7687555 6.6819414 -484.88338 0 704600 -484.88338 -484.88338 0.6305536 -0.52351477 -0.28753888 2.7027145 -484.88338 0 704700 -484.88338 -484.88338 0.051385483 -0.31372807 -0.20269356 0.67057808 -484.88338 0 704800 -484.88338 -484.88338 0.18985181 0.19281363 -0.027865853 0.40460765 -484.88338 0 704900 -484.88338 -484.88338 -0.0018334455 0.0024736961 -0.0065909072 -0.0013831253 -484.88338 0 705000 -484.88338 -484.88338 1.3227705e-07 5.313066e-07 -1.0184715e-06 8.8399609e-07 -484.88338 0 705044 -484.88338 -484.88338 -6.1065001e-07 -6.8994897e-07 -5.130618e-07 -6.2893927e-07 -484.88338 0 Loop time of 17.8479 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.876977199 -484.88338193 -484.88338193 Force two-norm initial, final = 1.61316 8.71442e-10 Force max component initial, final = 1.4587 5.49183e-10 Final line search alpha, max atom move = 1 5.49183e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.5 | 15.5 | 15.5 | 0.0 | 86.85 Neigh | 0.92714 | 0.92714 | 0.92714 | 0.0 | 5.19 Comm | 0.40265 | 0.40265 | 0.40265 | 0.0 | 2.26 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.01 Other | | 1.016 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 116 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 : 705044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705044 -485.07009 -485.07009 -414.43562 639.21661 135.54523 -2018.0687 -485.07009 0 705100 -485.07756 -485.07756 -1.4094508 25.670278 -190.37516 160.47653 -485.07756 0 705200 -485.07801 -485.07801 -9.4356638 2.753292 -16.866695 -14.193589 -485.07801 0 705300 -485.07804 -485.07804 2.7743322 5.3718466 26.681035 -23.729885 -485.07804 0 705400 -485.07804 -485.07804 -0.090059456 -2.6634785 3.4720363 -1.0787362 -485.07804 0 705500 -485.07804 -485.07804 0.11405183 -0.49923746 0.36685258 0.47454037 -485.07804 0 705600 -485.07804 -485.07804 -0.0012754729 -0.093591177 0.041400873 0.048363885 -485.07804 0 705661 -485.07804 -485.07804 0.0021421594 -0.042973795 0.02240029 0.026999983 -485.07804 0 Loop time of 12.7756 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 = -485.070090562 -485.078044285 -485.078044285 Force two-norm initial, final = 1.76479 4.52876e-05 Force max component initial, final = 1.60666 3.4195e-05 Final line search alpha, max atom move = 1 3.4195e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 85.25 Neigh | 0.93374 | 0.93374 | 0.93374 | 0.0 | 7.31 Comm | 0.36916 | 0.36916 | 0.36916 | 0.0 | 2.89 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.01 Other | | 0.58 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 705661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705661 -485.27819 -485.27819 -448.50222 616.8137 182.92126 -2145.2416 -485.27819 0 705700 -485.28655 -485.28655 79.470534 230.67652 -91.339787 99.07487 -485.28655 0 705800 -485.28733 -485.28733 -8.3616534 -20.285499 -18.70669 13.907228 -485.28733 0 705900 -485.28735 -485.28735 1.4772197 3.9193553 4.2330482 -3.7207444 -485.28735 0 706000 -485.28735 -485.28735 1.5187972 3.8582642 3.3417448 -2.6436173 -485.28735 0 706100 -485.28735 -485.28735 0.12198528 0.08342567 0.42595014 -0.14341998 -485.28735 0 706200 -485.28735 -485.28735 0.058361826 0.040727643 0.079164755 0.05519308 -485.28735 0 706300 -485.28735 -485.28735 0.016325365 0.001052304 0.038384315 0.0095394763 -485.28735 0 706389 -485.28735 -485.28735 -0.00015998244 -0.0002935559 -7.6095232e-05 -0.00011029619 -485.28735 0 Loop time of 14.7799 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 = -485.278187526 -485.287350254 -485.287350254 Force two-norm initial, final = 1.86443 1.76497e-06 Force max component initial, final = 1.70739 3.79958e-07 Final line search alpha, max atom move = 1 3.79958e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 85.06 Neigh | 0.69692 | 0.69692 | 0.69692 | 0.0 | 4.72 Comm | 0.56388 | 0.56388 | 0.56388 | 0.0 | 3.82 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.15 Other | | 0.9256 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 98 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 : 706389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706389 -485.49355 -485.49355 -449.9385 562.18535 240.11145 -2152.1123 -485.49355 0 706400 -485.50084 -485.50084 156.83209 71.376921 166.58107 232.53828 -485.50084 0 706500 -485.50315 -485.50315 3.3372783 -22.594356 29.549219 3.0569717 -485.50315 0 706600 -485.50316 -485.50316 2.5498291 -4.632538 8.1492912 4.132734 -485.50316 0 706700 -485.50317 -485.50317 -0.73858143 0.66561959 -1.2838374 -1.5975264 -485.50317 0 706800 -485.50317 -485.50317 -0.0041600832 -0.012899099 0.0010163071 -0.0005974573 -485.50317 0 706900 -485.50317 -485.50317 -0.069074112 -0.077834632 -0.058527353 -0.070860349 -485.50317 0 706976 -485.50317 -485.50317 0.0081668478 0.0068007772 0.0095811233 0.0081186429 -485.50317 0 Loop time of 11.9414 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.493553723 -485.503165816 -485.503165816 Force two-norm initial, final = 1.8657 1.32121e-05 Force max component initial, final = 1.71231 7.62098e-06 Final line search alpha, max atom move = 1 7.62098e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 86.50 Neigh | 0.566 | 0.566 | 0.566 | 0.0 | 4.74 Comm | 0.32685 | 0.32685 | 0.32685 | 0.0 | 2.74 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.7171 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 706976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706976 -485.70602 -485.70602 -443.03092 451.65036 306.21325 -2086.9564 -485.70602 0 707000 -485.71404 -485.71404 -70.357949 133.65466 -276.74857 -67.97994 -485.71404 0 707100 -485.7153 -485.7153 -2.138805 1.3630597 -7.2530497 -0.52642487 -485.7153 0 707200 -485.7153 -485.7153 -0.71350091 -0.48381258 -0.87112893 -0.78556123 -485.7153 0 707300 -485.7153 -485.7153 0.30505481 0.51171065 0.62893409 -0.22548032 -485.7153 0 707400 -485.7153 -485.7153 0.0014209396 0.0013695811 0.0013463625 0.0015468752 -485.7153 0 707420 -485.7153 -485.7153 1.6048272e-05 -8.3538758e-05 -8.8879617e-05 0.00022056319 -485.7153 0 Loop time of 9.3102 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.706022249 -485.715301357 -485.715301357 Force two-norm initial, final = 1.80051 4.61726e-07 Force max component initial, final = 1.65995 1.75473e-07 Final line search alpha, max atom move = 1 1.75473e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7859 | 7.7859 | 7.7859 | 0.0 | 83.63 Neigh | 0.6215 | 0.6215 | 0.6215 | 0.0 | 6.68 Comm | 0.38213 | 0.38213 | 0.38213 | 0.0 | 4.10 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.01 Other | | 0.5195 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 707420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707420 -485.90391 -485.90391 -413.04704 290.64821 391.60649 -1921.3958 -485.90391 0 707500 -485.91163 -485.91163 -92.125629 -282.853 -116.79863 123.27474 -485.91163 0 707600 -485.9119 -485.9119 -3.8642895 0.79673943 -3.9571443 -8.4324636 -485.9119 0 707700 -485.9119 -485.9119 1.684923 0.91206902 2.1933478 1.9493522 -485.9119 0 707800 -485.9119 -485.9119 -0.5566379 0.024081157 -0.6612482 -1.0327466 -485.9119 0 707900 -485.9119 -485.9119 0.00093603179 0.026045983 -0.038051382 0.014813494 -485.9119 0 708000 -485.9119 -485.9119 -0.00018067008 -0.00016954751 -4.77841e-05 -0.00032467864 -485.9119 0 708100 -485.9119 -485.9119 2.3403456e-06 1.5336357e-05 -7.0351917e-06 -1.2801281e-06 -485.9119 0 708200 -485.9119 -485.9119 3.6522046e-07 5.6763263e-07 3.7851984e-07 1.4950893e-07 -485.9119 0 708296 -485.9119 -485.9119 2.9585599e-09 3.6240843e-08 -2.9744315e-08 2.3791522e-09 -485.9119 0 Loop time of 18.2967 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.90391397 -485.911904054 -485.911904054 Force two-norm initial, final = 1.65512 4.1785e-11 Force max component initial, final = 1.5278 2.88045e-11 Final line search alpha, max atom move = 1 2.88045e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.137 | 15.137 | 15.137 | 0.0 | 82.73 Neigh | 1.4987 | 1.4987 | 1.4987 | 0.0 | 8.19 Comm | 0.43203 | 0.43203 | 0.43203 | 0.0 | 2.36 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0019166 | 0.0019166 | 0.0019166 | 0.0 | 0.01 Other | | 1.227 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708296 -486.07458 -486.07458 -354.76159 87.958187 482.15936 -1634.4023 -486.07458 0 708300 -486.07818 -486.07818 577.07057 988.40158 297.64412 445.166 -486.07818 0 708400 -486.08048 -486.08048 -30.085932 -60.98317 16.908034 -46.182659 -486.08048 0 708500 -486.0805 -486.0805 1.8922448 1.1743965 1.9714273 2.5309105 -486.0805 0 708600 -486.0805 -486.0805 -0.38294548 -0.13319697 -0.044583816 -0.97105565 -486.0805 0 708700 -486.0805 -486.0805 0.058252693 -0.29777845 0.17990563 0.2926309 -486.0805 0 708800 -486.0805 -486.0805 0.0038765533 0.0025108918 0.0058439256 0.0032748424 -486.0805 0 708900 -486.0805 -486.0805 8.8929696e-06 6.700472e-06 2.3663102e-05 -3.6846651e-06 -486.0805 0 709000 -486.0805 -486.0805 3.2011948e-08 3.0932064e-08 9.1500462e-07 -8.4990084e-07 -486.0805 0 709031 -486.0805 -486.0805 -3.0876352e-08 -3.7805609e-07 3.0300631e-07 -1.7579282e-08 -486.0805 0 Loop time of 14.7852 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.074576351 -486.080500649 -486.080500649 Force two-norm initial, final = 1.42406 3.87312e-10 Force max component initial, final = 1.29925 3.00441e-10 Final line search alpha, max atom move = 1 3.00441e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 87.29 Neigh | 0.69717 | 0.69717 | 0.69717 | 0.0 | 4.72 Comm | 0.29354 | 0.29354 | 0.29354 | 0.0 | 1.99 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.01 Other | | 0.8869 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 709031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709031 -486.20705 -486.20705 -285.39457 -167.07188 570.21491 -1259.3268 -486.20705 0 709100 -486.21054 -486.21054 0.37322463 -6.5379876 15.501307 -7.843646 -486.21054 0 709200 -486.21065 -486.21065 -2.1972668 -3.0469315 0.65062984 -4.1954986 -486.21065 0 709300 -486.21065 -486.21065 -0.78720749 -1.3820237 1.2175406 -2.1971394 -486.21065 0 709400 -486.21065 -486.21065 -0.0078988861 1.1923086 0.40332156 -1.6193268 -486.21065 0 709500 -486.21065 -486.21065 0.0014063438 0.0081209073 0.0099818915 -0.013883768 -486.21065 0 709600 -486.21065 -486.21065 -0.0096780292 -0.0080854186 -0.0096356534 -0.011313016 -486.21065 0 709700 -486.21065 -486.21065 -0.0014855171 -0.0048989557 0.00053435845 -9.1953987e-05 -486.21065 0 709796 -486.21065 -486.21065 -8.6577047e-06 -6.595716e-05 -6.5093829e-05 0.00010507787 -486.21065 0 Loop time of 15.5057 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.207054504 -486.210648074 -486.210648074 Force two-norm initial, final = 1.15673 1.14288e-07 Force max component initial, final = 1.00087 8.35267e-08 Final line search alpha, max atom move = 1 8.35267e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.334 | 13.334 | 13.334 | 0.0 | 85.99 Neigh | 0.77884 | 0.77884 | 0.77884 | 0.0 | 5.02 Comm | 0.51381 | 0.51381 | 0.51381 | 0.0 | 3.31 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.01 Other | | 0.8775 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 709796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709796 -486.29354 -486.29354 -177.22504 -369.38817 645.7106 -807.99757 -486.29354 0 709800 -486.2945 -486.2945 364.19757 151.53068 422.49679 518.56524 -486.2945 0 709900 -486.29512 -486.29512 0.057461958 1.5028309 -17.021379 15.690934 -486.29512 0 710000 -486.29514 -486.29514 0.76085723 -0.09060123 1.4039748 0.96919816 -486.29514 0 710100 -486.29514 -486.29514 -1.0656355 -0.10009743 -1.8530709 -1.2437382 -486.29514 0 710200 -486.29514 -486.29514 0.21150333 0.19933307 0.23431864 0.20085829 -486.29514 0 710300 -486.29514 -486.29514 -0.04305047 -0.073732263 -0.026000808 -0.029418338 -486.29514 0 710336 -486.29514 -486.29514 -0.015544227 -0.01184512 -0.032055463 -0.0027320967 -486.29514 0 Loop time of 11.3566 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.293536602 -486.295140594 -486.295140594 Force two-norm initial, final = 0.900209 3.3055e-05 Force max component initial, final = 0.642064 2.54635e-05 Final line search alpha, max atom move = 1 2.54635e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6108 | 9.6108 | 9.6108 | 0.0 | 84.63 Neigh | 0.80512 | 0.80512 | 0.80512 | 0.0 | 7.09 Comm | 0.30614 | 0.30614 | 0.30614 | 0.0 | 2.70 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.6331 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710336 -486.33201 -486.33201 -74.25191 -572.75111 697.9119 -347.91652 -486.33201 0 710400 -486.33244 -486.33244 1.8249805 0.35588075 -2.0288736 7.1479342 -486.33244 0 710500 -486.33245 -486.33245 -0.93816029 -2.7842823 -1.4085691 1.3783706 -486.33245 0 710600 -486.33245 -486.33245 -0.31269685 -3.6100957 1.8303867 0.84161841 -486.33245 0 710700 -486.33245 -486.33245 -0.17431631 0.24777155 -0.4261789 -0.34454157 -486.33245 0 710800 -486.33245 -486.33245 0.026021612 0.014589346 0.052782499 0.010692991 -486.33245 0 710900 -486.33245 -486.33245 0.010056651 0.012912765 -0.020845931 0.038103118 -486.33245 0 711000 -486.33245 -486.33245 -0.00029044941 -0.00045698527 -0.00046427845 4.99155e-05 -486.33245 0 711100 -486.33245 -486.33245 5.0503491e-08 1.0894509e-07 2.3245357e-07 -1.8988819e-07 -486.33245 0 711163 -486.33245 -486.33245 -1.7934039e-08 -2.3804902e-08 -8.166386e-09 -2.1830829e-08 -486.33245 0 Loop time of 16.1419 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.332010079 -486.332447353 -486.332447353 Force two-norm initial, final = 0.775316 2.67105e-11 Force max component initial, final = 0.554528 1.89178e-11 Final line search alpha, max atom move = 1 1.89178e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.609 | 14.609 | 14.609 | 0.0 | 90.50 Neigh | 0.21136 | 0.21136 | 0.21136 | 0.0 | 1.31 Comm | 0.2876 | 0.2876 | 0.2876 | 0.0 | 1.78 Output | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.13 Modify | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.14 Other | | 0.9912 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 711163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711163 -486.32585 -486.32585 -4.6563651 -803.88333 728.47309 61.441141 -486.32585 0 711200 -486.32608 -486.32608 -3.5927096 -9.0024044 -7.7085713 5.9328468 -486.32608 0 711300 -486.32608 -486.32608 2.403522 3.2442807 0.70438909 3.2618963 -486.32608 0 711400 -486.32608 -486.32608 0.014990548 0.14195187 -0.23463431 0.13765409 -486.32608 0 711500 -486.32608 -486.32608 0.042962314 -0.03854657 -0.051808059 0.21924157 -486.32608 0 711600 -486.32608 -486.32608 -0.016083672 -0.012453156 0.0066452196 -0.04244308 -486.32608 0 711700 -486.32608 -486.32608 -0.0055457841 -5.9461072e-06 -0.067052425 0.050421019 -486.32608 0 711709 -486.32608 -486.32608 0.042908139 0.061954264 0.037042823 0.029727331 -486.32608 0 Loop time of 10.6482 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.325849272 -486.326080897 -486.326080897 Force two-norm initial, final = 0.864053 7.35384e-05 Force max component initial, final = 0.638702 4.92399e-05 Final line search alpha, max atom move = 1 4.92399e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5858 | 9.5858 | 9.5858 | 0.0 | 90.02 Neigh | 0.11726 | 0.11726 | 0.11726 | 0.0 | 1.10 Comm | 0.19921 | 0.19921 | 0.19921 | 0.0 | 1.87 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.01 Other | | 0.7444 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711709 -486.28359 -486.28359 86.832758 -904.99817 754.95127 410.54517 -486.28359 0 711800 -486.28421 -486.28421 -3.2061516 -8.5387368 -8.1037294 7.0240113 -486.28421 0 711900 -486.28421 -486.28421 -0.15239313 -0.20848787 -0.81009128 0.56139975 -486.28421 0 712000 -486.28421 -486.28421 -0.1220879 0.19857198 -0.46575489 -0.099080777 -486.28421 0 712100 -486.28421 -486.28421 0.042850969 0.057895983 0.054955257 0.015701667 -486.28421 0 712173 -486.28421 -486.28421 -0.0049446554 -0.0035719872 -0.0035438503 -0.0077181286 -486.28421 0 Loop time of 9.29091 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.2835935 -486.284212407 -486.284212407 Force two-norm initial, final = 0.998187 9.43496e-06 Force max component initial, final = 0.719038 6.13181e-06 Final line search alpha, max atom move = 1 6.13181e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0412 | 8.0412 | 8.0412 | 0.0 | 86.55 Neigh | 0.4077 | 0.4077 | 0.4077 | 0.0 | 4.39 Comm | 0.14287 | 0.14287 | 0.14287 | 0.0 | 1.54 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.01 Other | | 0.698 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 712173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712173 -486.21674 -486.21674 156.31586 -935.99583 753.11242 651.83099 -486.21674 0 712200 -486.21782 -486.21782 -6.2313289 -0.74090426 -3.2950693 -14.658013 -486.21782 0 712300 -486.2179 -486.2179 6.0374579 18.039516 -3.0302413 3.1030988 -486.2179 0 712400 -486.2179 -486.2179 -1.9668118 -1.2721041 0.35519495 -4.9835263 -486.2179 0 712500 -486.2179 -486.2179 -0.85245091 -0.29036986 0.42622286 -2.6932057 -486.2179 0 712600 -486.2179 -486.2179 -0.012979268 0.028802173 -0.14394063 0.076200653 -486.2179 0 712700 -486.2179 -486.2179 -3.0513025e-06 6.259388e-06 2.1544246e-05 -3.6957542e-05 -486.2179 0 712800 -486.2179 -486.2179 1.6009803e-05 1.3830989e-06 2.443937e-05 2.2206939e-05 -486.2179 0 712900 -486.2179 -486.2179 -5.3886913e-08 2.1848581e-07 -3.611338e-08 -3.4403317e-07 -486.2179 0 712906 -486.2179 -486.2179 7.2992911e-08 -4.6183806e-07 3.3895161e-07 3.4186518e-07 -486.2179 0 Loop time of 14.421 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.216738047 -486.217904813 -486.217904813 Force two-norm initial, final = 1.10056 5.38924e-10 Force max component initial, final = 0.743701 3.67126e-10 Final line search alpha, max atom move = 1 3.67126e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 89.08 Neigh | 0.22472 | 0.22472 | 0.22472 | 0.0 | 1.56 Comm | 0.37529 | 0.37529 | 0.37529 | 0.0 | 2.60 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 0.9721 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 712906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712906 -486.13756 -486.13756 180.32955 -914.20449 660.62592 794.56722 -486.13756 0 713000 -486.13907 -486.13907 -12.113966 -8.5596189 -7.5343372 -20.247941 -486.13907 0 713100 -486.13908 -486.13908 1.4737231 3.3500835 1.4031197 -0.33203374 -486.13908 0 713200 -486.13908 -486.13908 -0.00061041855 -0.024932761 0.010932932 0.012168573 -486.13908 0 713300 -486.13908 -486.13908 -0.0017542902 -0.0020983619 -0.0014215362 -0.0017429726 -486.13908 0 713400 -486.13908 -486.13908 3.5230314e-07 8.355884e-08 5.3067191e-07 4.4267866e-07 -486.13908 0 713481 -486.13908 -486.13908 -2.6584746e-08 -8.9500122e-08 -1.2101527e-08 2.184741e-08 -486.13908 0 Loop time of 11.4227 on 1 procs for 575 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 = -486.137562112 -486.139076949 -486.139076949 Force two-norm initial, final = 1.11647 1.87167e-10 Force max component initial, final = 0.72645 7.11512e-11 Final line search alpha, max atom move = 1 7.11512e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 88.71 Neigh | 0.32486 | 0.32486 | 0.32486 | 0.0 | 2.84 Comm | 0.18002 | 0.18002 | 0.18002 | 0.0 | 1.58 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.01 Other | | 0.7838 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 43 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 : 713481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713481 -486.05685 -486.05685 186.06715 -829.52643 573.01285 814.71505 -486.05685 0 713500 -486.05816 -486.05816 -9.1568562 8.1696935 7.7455198 -43.385782 -486.05816 0 713600 -486.05836 -486.05836 5.1427144 3.1299723 2.301657 9.9965139 -486.05836 0 713700 -486.05836 -486.05836 0.077878861 -0.22112453 0.40953463 0.045226481 -486.05836 0 713800 -486.05836 -486.05836 -0.0022459842 -0.016020793 0.01548806 -0.0062052195 -486.05836 0 713900 -486.05836 -486.05836 -0.00017041241 0.0012118765 -0.00096285286 -0.0007602609 -486.05836 0 714000 -486.05836 -486.05836 6.4593992e-08 4.5177314e-07 9.5645441e-08 -3.5363661e-07 -486.05836 0 714100 -486.05836 -486.05836 -1.1077472e-08 -2.1367987e-08 3.4830087e-09 -1.5347437e-08 -486.05836 0 714122 -486.05836 -486.05836 2.1608483e-09 1.9543423e-08 -3.6304457e-09 -9.4304323e-09 -486.05836 0 Loop time of 12.8237 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.056846594 -486.058362589 -486.058362589 Force two-norm initial, final = 1.0524 1.94422e-11 Force max component initial, final = 0.659229 1.55377e-11 Final line search alpha, max atom move = 1 1.55377e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.239 | 11.239 | 11.239 | 0.0 | 87.65 Neigh | 0.57768 | 0.57768 | 0.57768 | 0.0 | 4.50 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 1.17 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.30 Other | | 0.8179 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 714122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714122 -485.98372 -485.98372 171.40737 -696.13103 466.61918 743.73397 -485.98372 0 714200 -485.98493 -485.98493 -7.7450204 -10.031283 -11.521557 -1.6822214 -485.98493 0 714300 -485.98494 -485.98494 -0.0096416772 -0.40811433 -2.5609107 2.9401 -485.98494 0 714400 -485.98494 -485.98494 0.15900204 0.064023881 -0.30805301 0.72103525 -485.98494 0 714500 -485.98494 -485.98494 0.0039816654 0.0034867596 0.025268224 -0.016809987 -485.98494 0 714508 -485.98494 -485.98494 -0.00023793176 -0.00020121189 -0.0018348261 0.0013222427 -485.98494 0 Loop time of 7.69726 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.983720707 -485.984943234 -485.984943234 Force two-norm initial, final = 0.911755 2.56203e-06 Force max component initial, final = 0.591112 1.45821e-06 Final line search alpha, max atom move = 1 1.45821e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6386 | 6.6386 | 6.6386 | 0.0 | 86.25 Neigh | 0.29299 | 0.29299 | 0.29299 | 0.0 | 3.81 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 1.93 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.037488 | 0.037488 | 0.037488 | 0.0 | 0.49 Other | | 0.5793 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714508 -485.92495 -485.92495 133.38753 -534.37389 351.48183 583.05464 -485.92495 0 714600 -485.92572 -485.92572 -5.2522606 -10.055163 -8.7887173 3.0870988 -485.92572 0 714700 -485.92572 -485.92572 0.77114454 0.29038342 1.0577456 0.96530458 -485.92572 0 714800 -485.92572 -485.92572 0.14520912 0.12716632 0.13795705 0.17050399 -485.92572 0 714900 -485.92572 -485.92572 -8.0732023e-05 -0.00039303998 -0.00048233879 0.00063318269 -485.92572 0 714974 -485.92572 -485.92572 1.0417217e-08 2.5890487e-08 -2.02997e-08 2.5660863e-08 -485.92572 0 Loop time of 9.3101 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.924952686 -485.925721099 -485.925721099 Force two-norm initial, final = 0.705587 1.15042e-10 Force max component initial, final = 0.463452 2.05849e-11 Final line search alpha, max atom move = 1 2.05849e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9951 | 7.9951 | 7.9951 | 0.0 | 85.88 Neigh | 0.45856 | 0.45856 | 0.45856 | 0.0 | 4.93 Comm | 0.2665 | 0.2665 | 0.2665 | 0.0 | 2.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.01 Other | | 0.5887 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714974 -485.88544 -485.88544 87.795834 -348.89389 206.27575 406.00564 -485.88544 0 715000 -485.88577 -485.88577 -74.448118 -60.392563 -36.699912 -126.25188 -485.88577 0 715100 -485.8858 -485.8858 0.12475523 0.69792166 -0.2356138 -0.088042171 -485.8858 0 715200 -485.8858 -485.8858 1.5333352 1.8533023 1.5702167 1.1764866 -485.8858 0 715300 -485.8858 -485.8858 0.2143931 -0.048332566 0.79807015 -0.10655827 -485.8858 0 715400 -485.8858 -485.8858 0.437955 0.72848505 0.34017006 0.24520988 -485.8858 0 715500 -485.8858 -485.8858 -0.00082650228 -0.0009772443 0.0011046285 -0.002606891 -485.8858 0 715600 -485.8858 -485.8858 -0.00041416674 -0.00055031459 0.00014874495 -0.00084093059 -485.8858 0 715700 -485.8858 -485.8858 7.4773441e-08 -1.9568365e-07 2.8201914e-07 1.3798484e-07 -485.8858 0 715800 -485.8858 -485.8858 2.4927465e-08 3.4764134e-08 1.024017e-08 2.9778092e-08 -485.8858 0 715885 -485.8858 -485.8858 -2.6874439e-09 -3.3056689e-09 -2.7412806e-09 -2.0153822e-09 -485.8858 0 Loop time of 17.504 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.88544278 -485.885799879 -485.885799879 Force two-norm initial, final = 0.468185 5.59708e-12 Force max component initial, final = 0.322746 2.62822e-12 Final line search alpha, max atom move = 1 2.62822e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 88.70 Neigh | 0.14316 | 0.14316 | 0.14316 | 0.0 | 0.82 Comm | 0.5185 | 0.5185 | 0.5185 | 0.0 | 2.96 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0020535 | 0.0020535 | 0.0020535 | 0.0 | 0.01 Other | | 1.315 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 715885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715885 -485.86798 -485.86798 40.27746 -145.28014 93.340696 172.77183 -485.86798 0 715900 -485.86804 -485.86804 13.76047 17.813195 1.729138 21.739078 -485.86804 0 716000 -485.86805 -485.86805 2.0182839 2.8455483 -1.499993 4.7092965 -485.86805 0 716100 -485.86805 -485.86805 0.58975026 -1.5690766 0.77943441 2.5588929 -485.86805 0 716200 -485.86805 -485.86805 0.51508446 0.79213553 0.36845514 0.3846627 -485.86805 0 716300 -485.86805 -485.86805 -0.0091606514 -0.0071024643 -0.012909666 -0.0074698239 -485.86805 0 716400 -485.86805 -485.86805 -0.0013988177 -0.0015061667 -0.0018967831 -0.00079350317 -485.86805 0 716452 -485.86805 -485.86805 0.0025439549 0.0020563922 0.0028856077 0.0026898647 -485.86805 0 Loop time of 10.8417 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 = -485.867981269 -485.868053789 -485.868053789 Force two-norm initial, final = 0.200107 3.5663e-06 Force max component initial, final = 0.137349 2.29397e-06 Final line search alpha, max atom move = 1 2.29397e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7008 | 9.7008 | 9.7008 | 0.0 | 89.48 Neigh | 0.091178 | 0.091178 | 0.091178 | 0.0 | 0.84 Comm | 0.36642 | 0.36642 | 0.36642 | 0.0 | 3.38 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.6817 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716452 -485.87369 -485.87369 6.680298 72.581123 -15.477307 -37.062922 -485.87369 0 716500 -485.87371 -485.87371 0.31946299 1.0023568 0.27527447 -0.31924234 -485.87371 0 716600 -485.87371 -485.87371 1.4256142 0.92594863 0.78275505 2.568139 -485.87371 0 716700 -485.87371 -485.87371 -0.3743975 -0.63721764 -0.22387092 -0.26210395 -485.87371 0 716800 -485.87371 -485.87371 -0.022513914 -0.013319217 -0.091348428 0.037125904 -485.87371 0 716900 -485.87371 -485.87371 0.00023261299 0.0021946755 -0.0017974657 0.00030062914 -485.87371 0 717000 -485.87371 -485.87371 0.00011606435 9.8302398e-05 0.0001141382 0.00013575247 -485.87371 0 717100 -485.87371 -485.87371 4.0362618e-07 -2.7591144e-06 2.0447772e-06 1.9252157e-06 -485.87371 0 717200 -485.87371 -485.87371 -2.2891515e-06 -2.7430225e-06 -2.3049986e-06 -1.8194336e-06 -485.87371 0 717300 -485.87371 -485.87371 -1.094331e-08 7.9731858e-09 -2.2914943e-08 -1.7888172e-08 -485.87371 0 717340 -485.87371 -485.87371 -2.1957816e-09 6.3709996e-09 -3.0781318e-09 -9.8802127e-09 -485.87371 0 Loop time of 17.0394 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.873693179 -485.873707922 -485.873707922 Force two-norm initial, final = 0.0698517 1.31882e-11 Force max component initial, final = 0.0577015 7.85481e-12 Final line search alpha, max atom move = 1 7.85481e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.591 | 15.591 | 15.591 | 0.0 | 91.50 Neigh | 0.074915 | 0.074915 | 0.074915 | 0.0 | 0.44 Comm | 0.29111 | 0.29111 | 0.29111 | 0.0 | 1.71 Output | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.12 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 1.059 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 717340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717340 -485.90202 -485.90202 -49.506054 267.96384 -143.73532 -272.74668 -485.90202 0 717400 -485.9022 -485.9022 1.5331956 4.3892804 -0.56630628 0.77661253 -485.9022 0 717500 -485.90221 -485.90221 -0.67608059 -0.11100447 -1.4694424 -0.44779487 -485.90221 0 717600 -485.90221 -485.90221 -0.014592657 0.30811789 -0.24933089 -0.10256497 -485.90221 0 717700 -485.90221 -485.90221 -0.044206697 -0.039528052 -0.076188388 -0.01690365 -485.90221 0 717800 -485.90221 -485.90221 -0.0032976854 -0.020659801 -0.0028673228 0.013634068 -485.90221 0 717854 -485.90221 -485.90221 0.003599648 0.0028296512 0.0032096107 0.004759682 -485.90221 0 Loop time of 10.1035 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.90201835 -485.902208417 -485.902208417 Force two-norm initial, final = 0.333927 5.13095e-06 Force max component initial, final = 0.216832 3.78406e-06 Final line search alpha, max atom move = 1 3.78406e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9234 | 8.9234 | 8.9234 | 0.0 | 88.32 Neigh | 0.36054 | 0.36054 | 0.36054 | 0.0 | 3.57 Comm | 0.2398 | 0.2398 | 0.2398 | 0.0 | 2.37 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.01 Other | | 0.5783 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 717854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717854 -485.95109 -485.95109 -89.383696 449.91599 -265.61385 -452.45323 -485.95109 0 717900 -485.95159 -485.95159 -9.9940531 -6.9521668 -18.286509 -4.7434837 -485.95159 0 718000 -485.95161 -485.95161 -0.18661123 -0.14272209 -2.2328041 1.8156925 -485.95161 0 718100 -485.95161 -485.95161 -0.0074684953 -0.20649113 0.19465978 -0.010574133 -485.95161 0 718200 -485.95161 -485.95161 -0.2543823 -0.12730616 -0.081680641 -0.55416009 -485.95161 0 718300 -485.95161 -485.95161 -0.0088179828 0.024119226 0.0022905131 -0.052863687 -485.95161 0 718311 -485.95161 -485.95161 -0.066484087 -0.043910652 -0.059104685 -0.096436925 -485.95161 0 Loop time of 9.01857 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.951086504 -485.951610431 -485.951610431 Force two-norm initial, final = 0.564648 9.92245e-05 Force max component initial, final = 0.359686 7.66688e-05 Final line search alpha, max atom move = 1 7.66688e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7969 | 7.7969 | 7.7969 | 0.0 | 86.45 Neigh | 0.36986 | 0.36986 | 0.36986 | 0.0 | 4.10 Comm | 0.22314 | 0.22314 | 0.22314 | 0.0 | 2.47 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.6275 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 718311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718311 -486.01716 -486.01716 -153.77805 599.65785 -421.5022 -639.48981 -486.01716 0 718400 -486.01813 -486.01813 -6.5125138 9.287038 -19.095354 -9.7292256 -486.01813 0 718500 -486.01815 -486.01815 0.22407926 0.91723073 -1.4897527 1.2447597 -486.01815 0 718600 -486.01815 -486.01815 1.7766002 1.9973358 2.0694166 1.2630481 -486.01815 0 718700 -486.01815 -486.01815 0.015369709 0.10150427 0.41782972 -0.47322485 -486.01815 0 718800 -486.01815 -486.01815 0.0020719352 0.0042061898 0.00060140839 0.0014082076 -486.01815 0 718900 -486.01815 -486.01815 -0.00017066271 -0.00012729063 -0.00025659517 -0.00012810232 -486.01815 0 719000 -486.01815 -486.01815 1.1330532e-05 1.9902338e-05 1.2666138e-05 1.423118e-06 -486.01815 0 719100 -486.01815 -486.01815 -4.4876032e-09 -6.2515343e-09 -1.4057612e-09 -5.8055142e-09 -486.01815 0 719193 -486.01815 -486.01815 4.5442981e-09 2.4493007e-09 6.375487e-09 4.8081066e-09 -486.01815 0 Loop time of 17.3871 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.017158239 -486.018150845 -486.018150845 Force two-norm initial, final = 0.792659 1.08327e-11 Force max component initial, final = 0.508346 5.06826e-12 Final line search alpha, max atom move = 1 5.06826e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.116 | 15.116 | 15.116 | 0.0 | 86.94 Neigh | 0.61234 | 0.61234 | 0.61234 | 0.0 | 3.52 Comm | 0.42663 | 0.42663 | 0.42663 | 0.0 | 2.45 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.13 Other | | 1.209 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 63 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 : 719193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719193 -486.09456 -486.09456 -156.61665 765.94413 -508.06198 -727.73208 -486.09456 0 719200 -486.09548 -486.09548 60.128758 65.086407 86.222347 29.077519 -486.09548 0 719300 -486.09588 -486.09588 -8.401033 7.7465878 -15.785379 -17.164307 -486.09588 0 719400 -486.09589 -486.09589 -2.4664169 -6.1146956 1.4931533 -2.7777085 -486.09589 0 719500 -486.09589 -486.09589 0.97509405 1.7951891 -0.31886726 1.4489604 -486.09589 0 719600 -486.09589 -486.09589 -0.94767991 -1.0463353 -1.2994414 -0.49726297 -486.09589 0 719700 -486.09589 -486.09589 -0.0040426593 0.0064807996 -0.016222893 -0.0023858843 -486.09589 0 719800 -486.09589 -486.09589 -0.00093548908 0.00078083085 3.0935876e-05 -0.003618234 -486.09589 0 719900 -486.09589 -486.09589 6.5361266e-05 6.6482589e-05 8.5410001e-05 4.4191208e-05 -486.09589 0 720000 -486.09589 -486.09589 -4.841224e-08 -4.1805395e-08 -6.740476e-08 -3.6026564e-08 -486.09589 0 720025 -486.09589 -486.09589 1.5957597e-08 2.6156728e-08 1.7184369e-08 4.5316949e-09 -486.09589 0 Loop time of 16.35 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.094563865 -486.095889813 -486.095889813 Force two-norm initial, final = 0.953186 2.5872e-11 Force max component initial, final = 0.608807 2.07827e-11 Final line search alpha, max atom move = 1 2.07827e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.452 | 14.452 | 14.452 | 0.0 | 88.39 Neigh | 0.45159 | 0.45159 | 0.45159 | 0.0 | 2.76 Comm | 0.42232 | 0.42232 | 0.42232 | 0.0 | 2.58 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 1.022 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 720025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720025 -486.17493 -486.17493 -177.72669 848.25001 -595.46945 -785.96064 -486.17493 0 720100 -486.17641 -486.17641 19.54482 -3.0811287 19.348163 42.367426 -486.17641 0 720200 -486.17643 -486.17643 -2.2621714 0.90442327 -3.0910205 -4.5999168 -486.17643 0 720300 -486.17643 -486.17643 -0.37096055 -0.63827478 -1.17127 0.69666309 -486.17643 0 720400 -486.17643 -486.17643 0.012252462 0.011062671 0.003980229 0.021714486 -486.17643 0 720489 -486.17643 -486.17643 -9.0133451e-05 -0.00052041675 -0.00068223334 0.00093224974 -486.17643 0 Loop time of 9.50434 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.1749318 -486.176433868 -486.176433868 Force two-norm initial, final = 1.05452 1.13858e-06 Force max component initial, final = 0.674165 7.41002e-07 Final line search alpha, max atom move = 1 7.41002e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0461 | 8.0461 | 8.0461 | 0.0 | 84.66 Neigh | 0.63225 | 0.63225 | 0.63225 | 0.0 | 6.65 Comm | 0.38689 | 0.38689 | 0.38689 | 0.0 | 4.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.01 Other | | 0.4379 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 720489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720489 -486.24823 -486.24823 -169.45315 894.84691 -687.22912 -715.97723 -486.24823 0 720500 -486.24931 -486.24931 34.8757 14.453226 51.101704 39.07217 -486.24931 0 720600 -486.24956 -486.24956 -4.9844241 -0.2544052 4.629782 -19.328649 -486.24956 0 720700 -486.24956 -486.24956 -0.56840547 -0.69564678 1.1351661 -2.1447357 -486.24956 0 720800 -486.24956 -486.24956 -0.31299774 0.40818715 -1.0396429 -0.30753742 -486.24956 0 720900 -486.24956 -486.24956 0.35082448 0.99851875 0.13987135 -0.085916651 -486.24956 0 721000 -486.24956 -486.24956 0.029784645 0.017812858 0.020656877 0.050884199 -486.24956 0 721100 -486.24956 -486.24956 0.00084258246 -0.00049254995 0.0032297715 -0.00020947422 -486.24956 0 721200 -486.24956 -486.24956 2.2209031e-05 0.00013753828 -9.5192449e-05 2.428126e-05 -486.24956 0 721300 -486.24956 -486.24956 -4.5389238e-08 1.7448219e-07 -9.4443714e-08 -2.1620619e-07 -486.24956 0 721303 -486.24956 -486.24956 7.5344746e-08 7.1832744e-07 -2.3557721e-07 -2.5671599e-07 -486.24956 0 Loop time of 15.924 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 = -486.248229679 -486.249562203 -486.249562203 Force two-norm initial, final = 1.07883 6.58545e-10 Force max component initial, final = 0.711125 5.70583e-10 Final line search alpha, max atom move = 1 5.70583e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 88.60 Neigh | 0.40817 | 0.40817 | 0.40817 | 0.0 | 2.56 Comm | 0.47282 | 0.47282 | 0.47282 | 0.0 | 2.97 Output | 0.020775 | 0.020775 | 0.020775 | 0.0 | 0.13 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.01 Other | | 0.9113 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 721303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721303 -486.30333 -486.30333 -107.17931 909.07187 -731.06814 -499.54168 -486.30333 0 721400 -486.30416 -486.30416 4.0621936 5.3095446 2.9702678 3.9067683 -486.30416 0 721500 -486.30417 -486.30417 -0.87308865 -3.1349434 -0.34115276 0.85683017 -486.30417 0 721600 -486.30417 -486.30417 0.16244136 -0.39809868 0.79478111 0.09064165 -486.30417 0 721700 -486.30417 -486.30417 -0.0026365145 -0.038721185 0.036725889 -0.0059142471 -486.30417 0 721800 -486.30417 -486.30417 4.2333434e-05 4.8342494e-05 3.5352605e-05 4.3305204e-05 -486.30417 0 721900 -486.30417 -486.30417 2.031609e-07 -4.7533806e-06 -7.0339151e-07 6.0662548e-06 -486.30417 0 721955 -486.30417 -486.30417 1.4334354e-07 -2.7693006e-08 2.3343803e-07 2.242856e-07 -486.30417 0 Loop time of 12.8434 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 = -486.303331306 -486.304168266 -486.304168266 Force two-norm initial, final = 1.01838 2.76356e-10 Force max component initial, final = 0.722355 1.85536e-10 Final line search alpha, max atom move = 1 1.85536e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 87.67 Neigh | 0.41587 | 0.41587 | 0.41587 | 0.0 | 3.24 Comm | 0.35921 | 0.35921 | 0.35921 | 0.0 | 2.80 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.01 Other | | 0.8063 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 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 : 721955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721955 -486.32798 -486.32798 -44.406531 832.72383 -733.57357 -232.36986 -486.32798 0 722000 -486.32833 -486.32833 -9.5564834 -17.7243 4.8354764 -15.780627 -486.32833 0 722100 -486.32834 -486.32834 -0.035953124 1.8551526 1.8545828 -3.8175948 -486.32834 0 722200 -486.32834 -486.32834 -0.043101583 -0.62052216 0.3802935 0.11092391 -486.32834 0 722299 -486.32834 -486.32834 -0.020067956 -0.013967991 0.0030716862 -0.049307563 -486.32834 0 Loop time of 6.75022 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.327982524 -486.328343249 -486.328343249 Force two-norm initial, final = 0.903491 4.80518e-05 Force max component initial, final = 0.661648 3.91793e-05 Final line search alpha, max atom move = 1 3.91793e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.83 | 5.83 | 5.83 | 0.0 | 86.37 Neigh | 0.21732 | 0.21732 | 0.21732 | 0.0 | 3.22 Comm | 0.14792 | 0.14792 | 0.14792 | 0.0 | 2.19 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.5541 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 722299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722299 -486.31194 -486.31194 46.993642 696.18073 -726.22715 171.02734 -486.31194 0 722300 -486.31211 -486.31211 -56.470632 0.5290651 -71.998451 -97.942509 -486.31211 0 722400 -486.31219 -486.31219 -1.6431416 -3.6598393 -1.289808 0.020222548 -486.31219 0 722500 -486.31219 -486.31219 -1.2076632 -1.131994 -0.54969167 -1.9413039 -486.31219 0 722600 -486.31219 -486.31219 -0.032106605 -0.25290778 0.11767992 0.038908044 -486.31219 0 722700 -486.31219 -486.31219 0.0004933077 -0.00098365839 0.0032959319 -0.00083235039 -486.31219 0 722800 -486.31219 -486.31219 3.9019433e-07 8.1302193e-07 1.0968499e-06 -7.3928881e-07 -486.31219 0 722877 -486.31219 -486.31219 1.5140568e-08 3.2234548e-08 2.5956242e-09 1.0591533e-08 -486.31219 0 Loop time of 11.1904 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.311943212 -486.312191512 -486.312191512 Force two-norm initial, final = 0.812525 7.08453e-11 Force max component initial, final = 0.577012 2.56049e-11 Final line search alpha, max atom move = 1 2.56049e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.116 | 10.116 | 10.116 | 0.0 | 90.40 Neigh | 0.18048 | 0.18048 | 0.18048 | 0.0 | 1.61 Comm | 0.28829 | 0.28829 | 0.28829 | 0.0 | 2.58 Output | 0.016598 | 0.016598 | 0.016598 | 0.0 | 0.15 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.5873 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 722877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722877 -486.24874 -486.24874 135.6476 484.66513 -681.86756 604.14523 -486.24874 0 722900 -486.24961 -486.24961 3.3643909 11.639792 7.1151439 -8.6617635 -486.24961 0 723000 -486.24969 -486.24969 -0.22480518 1.6229911 -0.16809003 -2.1293166 -486.24969 0 723100 -486.2497 -486.2497 0.21475916 2.3148334 -0.22680721 -1.4437487 -486.2497 0 723200 -486.2497 -486.2497 -0.44582122 -1.2376319 0.68623253 -0.78606431 -486.2497 0 723300 -486.2497 -486.2497 0.053452361 0.42936451 -0.004274871 -0.26473256 -486.2497 0 723400 -486.2497 -486.2497 0.049572709 0.20067904 -0.14665849 0.094697584 -486.2497 0 723500 -486.2497 -486.2497 0.011737949 0.012136165 0.012590361 0.01048732 -486.2497 0 723600 -486.2497 -486.2497 -3.248078e-05 -0.0028917263 0.00031324947 0.0024810345 -486.2497 0 723663 -486.2497 -486.2497 0.00017681877 0.00016250346 0.00017174473 0.00019620812 -486.2497 0 Loop time of 15.3231 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.248737523 -486.249695577 -486.249695577 Force two-norm initial, final = 0.837308 2.44599e-07 Force max component initial, final = 0.541781 1.55885e-07 Final line search alpha, max atom move = 1 1.55885e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.371 | 13.371 | 13.371 | 0.0 | 87.26 Neigh | 0.4077 | 0.4077 | 0.4077 | 0.0 | 2.66 Comm | 0.36004 | 0.36004 | 0.36004 | 0.0 | 2.35 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.14 Other | | 1.162 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 723663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723663 -486.13732 -486.13732 236.83801 266.10039 -637.01945 1081.4331 -486.13732 0 723700 -486.13983 -486.13983 5.9346018 -19.12484 37.712857 -0.78421087 -486.13983 0 723800 -486.13997 -486.13997 0.90913103 -2.7439514 -1.6251389 7.0964834 -486.13997 0 723900 -486.13997 -486.13997 -0.1074985 0.32399011 -0.088543332 -0.55794229 -486.13997 0 724000 -486.13997 -486.13997 0.14903743 0.19272913 0.14524602 0.10913712 -486.13997 0 724100 -486.13997 -486.13997 -1.2955929e-05 -0.00018752022 -0.00010411546 0.00025276789 -486.13997 0 724200 -486.13997 -486.13997 -2.7207162e-07 -3.1224492e-07 4.4333244e-08 -5.4830318e-07 -486.13997 0 724300 -486.13997 -486.13997 -8.786367e-12 -5.3711198e-09 -1.0304251e-08 1.5649012e-08 -486.13997 0 724400 -486.13997 -486.13997 -1.2805296e-09 -3.8823745e-09 -1.503211e-09 1.5439966e-09 -486.13997 0 724500 -486.13997 -486.13997 2.6105105e-09 5.6158472e-09 5.403986e-10 1.6752857e-09 -486.13997 0 724587 -486.13997 -486.13997 7.4191048e-10 -7.8976701e-10 3.5034744e-09 -4.8797597e-10 -486.13997 0 Loop time of 17.9545 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.137319712 -486.139972562 -486.139972562 Force two-norm initial, final = 1.06199 4.31312e-12 Force max component initial, final = 0.859321 2.7849e-12 Final line search alpha, max atom move = 1 2.7849e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.28 | 16.28 | 16.28 | 0.0 | 90.67 Neigh | 0.34911 | 0.34911 | 0.34911 | 0.0 | 1.94 Comm | 0.52645 | 0.52645 | 0.52645 | 0.0 | 2.93 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.13 Other | | 0.776 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 724587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724587 -485.98333 -485.98333 344.74525 42.595073 -548.01695 1539.6576 -485.98333 0 724600 -485.98749 -485.98749 45.468882 59.959261 193.94862 -117.50123 -485.98749 0 724700 -485.98837 -485.98837 -0.49687323 12.961678 -4.7426037 -9.7096942 -485.98837 0 724800 -485.98837 -485.98837 -0.71259493 -2.5569217 -1.5678136 1.9869505 -485.98837 0 724900 -485.98837 -485.98837 -0.0033869311 0.071879672 0.063358145 -0.14539861 -485.98837 0 725000 -485.98837 -485.98837 -0.00018128387 -0.0027193131 -1.331679e-05 0.0021887783 -485.98837 0 725100 -485.98837 -485.98837 2.0890302e-05 0.00015755652 -6.0448988e-05 -3.4436627e-05 -485.98837 0 725200 -485.98837 -485.98837 7.3914364e-08 2.4423566e-07 -4.37672e-08 2.1274629e-08 -485.98837 0 725283 -485.98837 -485.98837 -3.1902133e-09 -1.1234096e-09 -6.5551111e-09 -1.8921191e-09 -485.98837 0 Loop time of 13.6137 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 = -485.983328324 -485.988373727 -485.988373727 Force two-norm initial, final = 1.36446 6.13756e-12 Force max component initial, final = 1.2236 5.21133e-12 Final line search alpha, max atom move = 1 5.21133e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 84.44 Neigh | 0.43187 | 0.43187 | 0.43187 | 0.0 | 3.17 Comm | 0.57782 | 0.57782 | 0.57782 | 0.0 | 4.24 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.16 Other | | 1.086 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725283 -485.79673 -485.79673 406.41928 -218.17072 -464.76151 1902.1901 -485.79673 0 725300 -485.80311 -485.80311 72.795191 13.153027 143.44238 61.790166 -485.80311 0 725400 -485.80421 -485.80421 -9.4584113 -3.8153546 -6.908452 -17.651427 -485.80421 0 725500 -485.80424 -485.80424 -0.79472542 -0.65933392 -0.55018208 -1.1746603 -485.80424 0 725600 -485.80424 -485.80424 1.8635696 2.4111039 1.1901907 1.9894142 -485.80424 0 725700 -485.80424 -485.80424 0.025650065 0.031754187 0.021086586 0.024109423 -485.80424 0 725800 -485.80424 -485.80424 0.00011211917 0.00026707759 -0.00013694093 0.00020622087 -485.80424 0 725872 -485.80424 -485.80424 2.9317756e-05 -1.7785377e-05 4.1084747e-05 6.46539e-05 -485.80424 0 Loop time of 11.8377 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.796728572 -485.804241712 -485.804241712 Force two-norm initial, final = 1.64766 6.28627e-08 Force max component initial, final = 1.51201 5.13809e-08 Final line search alpha, max atom move = 1 5.13809e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7311 | 9.7311 | 9.7311 | 0.0 | 82.20 Neigh | 0.70838 | 0.70838 | 0.70838 | 0.0 | 5.98 Comm | 0.3526 | 0.3526 | 0.3526 | 0.0 | 2.98 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.01 Other | | 1.044 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 80 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 : 725872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725872 -485.58977 -485.58977 436.72672 -436.43329 -388.8378 2135.4513 -485.58977 0 725900 -485.5983 -485.5983 92.516601 278.97333 -159.82665 158.40312 -485.5983 0 726000 -485.59899 -485.59899 15.067897 11.602804 41.942092 -8.3412052 -485.59899 0 726100 -485.599 -485.599 1.8241193 1.7168753 0.69943949 3.0560432 -485.599 0 726200 -485.599 -485.599 0.54296271 1.0323127 -0.0029041878 0.59947958 -485.599 0 726300 -485.599 -485.599 0.00096725968 0.0073429096 0.023122054 -0.027563185 -485.599 0 726400 -485.599 -485.599 0.0011737361 0.0019279973 0.0023028047 -0.00070959389 -485.599 0 726500 -485.599 -485.599 9.3407256e-06 4.8155124e-05 2.6793945e-05 -4.6926892e-05 -485.599 0 726600 -485.599 -485.599 -4.1591216e-07 -4.9635294e-07 -4.0313708e-07 -3.4824647e-07 -485.599 0 726700 -485.599 -485.599 -9.9832772e-09 -2.4705734e-08 1.1274143e-09 -6.371512e-09 -485.599 0 726709 -485.599 -485.599 -9.1178829e-09 -5.6602382e-10 -1.7113734e-08 -9.6738904e-09 -485.599 0 Loop time of 16.443 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.589768134 -485.598998729 -485.598998729 Force two-norm initial, final = 1.85194 1.57737e-11 Force max component initial, final = 1.69786 1.36109e-11 Final line search alpha, max atom move = 1 1.36109e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.6 | 14.6 | 14.6 | 0.0 | 88.79 Neigh | 0.49964 | 0.49964 | 0.49964 | 0.0 | 3.04 Comm | 0.26886 | 0.26886 | 0.26886 | 0.0 | 1.64 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 1.072 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 726709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726709 -485.37431 -485.37431 475.03771 -556.52253 -303.36172 2284.9974 -485.37431 0 726800 -485.38443 -485.38443 -26.871905 -63.802125 -93.413998 76.600409 -485.38443 0 726900 -485.38447 -485.38447 -0.3211361 2.922229 -3.3062316 -0.57940569 -485.38447 0 727000 -485.38447 -485.38447 0.25034506 -0.052878212 0.33728928 0.46662412 -485.38447 0 727100 -485.38447 -485.38447 -0.050077647 -0.23561282 0.20538129 -0.12000141 -485.38447 0 727200 -485.38447 -485.38447 0.019070995 0.016443041 0.035787918 0.0049820266 -485.38447 0 727266 -485.38447 -485.38447 0.00018535541 -0.0018222343 -0.0013081825 0.0036864831 -485.38447 0 Loop time of 11.3426 on 1 procs for 557 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 = -485.374306763 -485.384470533 -485.384470533 Force two-norm initial, final = 1.981 5.4214e-06 Force max component initial, final = 1.81726 2.93123e-06 Final line search alpha, max atom move = 1 2.93123e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6594 | 9.6594 | 9.6594 | 0.0 | 85.16 Neigh | 0.62748 | 0.62748 | 0.62748 | 0.0 | 5.53 Comm | 0.24681 | 0.24681 | 0.24681 | 0.0 | 2.18 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.017546 | 0.017546 | 0.017546 | 0.0 | 0.15 Other | | 0.7912 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 727266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727266 -485.16185 -485.16185 462.94205 -670.30426 -235.71512 2294.8455 -485.16185 0 727300 -485.17123 -485.17123 0.96934084 -24.565626 8.6018767 18.871772 -485.17123 0 727400 -485.17183 -485.17183 -6.6286223 -6.7550916 -3.2641681 -9.8666071 -485.17183 0 727500 -485.17184 -485.17184 -0.15696497 2.4559255 -3.495177 0.56835651 -485.17184 0 727600 -485.17184 -485.17184 -1.2055159 -0.86050059 -2.5005675 -0.25547966 -485.17184 0 727700 -485.17184 -485.17184 -0.0071048637 -0.072260251 0.031559975 0.019385686 -485.17184 0 727800 -485.17184 -485.17184 0.071023569 0.072476632 0.061685401 0.078908675 -485.17184 0 727900 -485.17184 -485.17184 0.00078623655 -0.017606942 0.002354849 0.017610802 -485.17184 0 727971 -485.17184 -485.17184 6.2387282e-05 0.00024881971 -0.00025401662 0.00019235875 -485.17184 0 Loop time of 14.0586 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.161849227 -485.171838217 -485.171838217 Force two-norm initial, final = 2.00446 4.66044e-06 Force max component initial, final = 1.82566 1.00188e-06 Final line search alpha, max atom move = 1 1.00188e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 87.97 Neigh | 0.56051 | 0.56051 | 0.56051 | 0.0 | 3.99 Comm | 0.43908 | 0.43908 | 0.43908 | 0.0 | 3.12 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.16 Other | | 0.6687 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 727971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727971 -485.13711 -485.13711 82.948883 6.1326297 -131.46093 374.17495 -485.13711 0 728000 -485.13735 -485.13735 7.0389158 10.505835 -1.0260251 11.636938 -485.13735 0 728100 -485.13737 -485.13737 1.4839801 -3.1549319 5.1242338 2.4826384 -485.13737 0 728200 -485.13737 -485.13737 -0.13292342 -0.012429068 -0.62184662 0.23550544 -485.13737 0 728300 -485.13737 -485.13737 0.17774077 0.31725704 0.11492089 0.10104437 -485.13737 0 728387 -485.13737 -485.13737 -0.0056190801 -0.0046018152 -0.0062090462 -0.0060463788 -485.13737 0 Loop time of 8.11105 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.137105104 -485.137368189 -485.137368189 Force two-norm initial, final = 0.329832 7.97028e-06 Force max component initial, final = 0.297769 4.9416e-06 Final line search alpha, max atom move = 1 4.9416e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4492 | 7.4492 | 7.4492 | 0.0 | 91.84 Neigh | 0.10862 | 0.10862 | 0.10862 | 0.0 | 1.34 Comm | 0.19458 | 0.19458 | 0.19458 | 0.0 | 2.40 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.3576 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 728387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728387 -484.92334 -484.92334 453.85035 -704.17607 -198.22272 2263.9498 -484.92334 0 728400 -484.93109 -484.93109 196.41993 133.86406 78.903508 376.49223 -484.93109 0 728500 -484.93259 -484.93259 13.934933 26.078912 17.825254 -2.0993679 -484.93259 0 728600 -484.93262 -484.93262 -7.0247493 -7.8696971 -1.5475649 -11.656986 -484.93262 0 728700 -484.93262 -484.93262 -2.1496209 3.3611119 -1.2691082 -8.5408662 -484.93262 0 728800 -484.93262 -484.93262 -1.0914091 -0.85907238 -0.79789876 -1.6172562 -484.93262 0 728900 -484.93262 -484.93262 0.15106181 0.23543359 -0.0028671669 0.220619 -484.93262 0 729000 -484.93262 -484.93262 0.029081212 0.023206233 0.049643775 0.014393628 -484.93262 0 729100 -484.93262 -484.93262 0.0016132761 0.048705836 0.045536252 -0.089402259 -484.93262 0 729172 -484.93262 -484.93262 9.1868737e-05 9.4499634e-05 5.8789647e-05 0.00012231693 -484.93262 0 Loop time of 16.386 on 1 procs for 785 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 = -484.923339971 -484.932620107 -484.932620107 Force two-norm initial, final = 1.98193 2.01627e-07 Force max component initial, final = 1.80175 9.73282e-08 Final line search alpha, max atom move = 1 9.73282e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 86.17 Neigh | 1.113 | 1.113 | 1.113 | 0.0 | 6.79 Comm | 0.39665 | 0.39665 | 0.39665 | 0.0 | 2.42 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.14 Other | | 0.7339 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 128 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 : 729172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729172 -484.73896 -484.73896 418.42652 -683.68823 -145.77176 2084.7395 -484.73896 0 729200 -484.74599 -484.74599 76.83976 126.13174 129.95614 -25.568595 -484.74599 0 729300 -484.74662 -484.74662 1.2372096 -9.1700762 3.4338017 9.4479033 -484.74662 0 729400 -484.74664 -484.74664 2.0282163 4.6097333 -1.115346 2.5902617 -484.74664 0 729500 -484.74664 -484.74664 0.97674226 0.49848591 0.30970965 2.1220312 -484.74664 0 729600 -484.74664 -484.74664 -0.4610092 -0.30482851 -0.18552875 -0.89267034 -484.74664 0 729700 -484.74664 -484.74664 -0.0018051328 -0.0030527865 -0.00066023235 -0.0017023794 -484.74664 0 729800 -484.74664 -484.74664 -1.6563738e-05 -5.2400594e-05 -0.00010480047 0.00010750985 -484.74664 0 729819 -484.74664 -484.74664 8.7287939e-05 -9.7890738e-05 0.00025794553 0.00010180903 -484.74664 0 Loop time of 13.0142 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 = -484.738955275 -484.74664269 -484.74664269 Force two-norm initial, final = 1.82968 2.78686e-07 Force max component initial, final = 1.65964 2.05395e-07 Final line search alpha, max atom move = 1 2.05395e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.741 | 10.741 | 10.741 | 0.0 | 82.53 Neigh | 0.80403 | 0.80403 | 0.80403 | 0.0 | 6.18 Comm | 0.53862 | 0.53862 | 0.53862 | 0.0 | 4.14 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.017784 | 0.017784 | 0.017784 | 0.0 | 0.14 Other | | 0.9128 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729819 -484.57873 -484.57873 365.76072 -627.94913 -107.22071 1832.452 -484.57873 0 729900 -484.58454 -484.58454 -22.240609 -33.390621 -27.46172 -5.8694853 -484.58454 0 730000 -484.58458 -484.58458 0.30340161 0.090828426 1.1649433 -0.34556686 -484.58458 0 730100 -484.58458 -484.58458 -0.041235074 -0.1076582 -0.2968149 0.28076788 -484.58458 0 730200 -484.58458 -484.58458 0.013890185 -0.013804575 -0.037299611 0.092774742 -484.58458 0 730300 -484.58458 -484.58458 0.0085623093 0.015849329 0.044542978 -0.034705379 -484.58458 0 730400 -484.58458 -484.58458 0.00031763315 0.0025619804 -0.00011537739 -0.0014937036 -484.58458 0 730500 -484.58458 -484.58458 2.770166e-06 -7.5318109e-06 1.950558e-05 -3.6632706e-06 -484.58458 0 730600 -484.58458 -484.58458 -2.0125659e-07 -2.0283048e-07 -1.8743153e-07 -2.1350776e-07 -484.58458 0 730700 -484.58458 -484.58458 -2.5456183e-09 -3.0214375e-09 5.3444534e-09 -9.9598707e-09 -484.58458 0 730727 -484.58458 -484.58458 -9.3594682e-09 -1.8164272e-09 -1.6431357e-08 -9.8306205e-09 -484.58458 0 Loop time of 17.7982 on 1 procs for 908 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.578730643 -484.584577773 -484.584577773 Force two-norm initial, final = 1.61303 1.58816e-11 Force max component initial, final = 1.45922 1.30873e-11 Final line search alpha, max atom move = 1 1.30873e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.755 | 15.755 | 15.755 | 0.0 | 88.52 Neigh | 0.38497 | 0.38497 | 0.38497 | 0.0 | 2.16 Comm | 0.30942 | 0.30942 | 0.30942 | 0.0 | 1.74 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.13 Other | | 1.326 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 730727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730727 -484.4459 -484.4459 316.40476 -527.99162 -61.12069 1538.3266 -484.4459 0 730800 -484.44989 -484.44989 -11.923747 57.70589 -23.056313 -70.420818 -484.44989 0 730900 -484.44995 -484.44995 -0.71140946 -1.008518 0.2822631 -1.4079735 -484.44995 0 731000 -484.44996 -484.44996 -0.036184384 0.058666367 0.11509475 -0.28231427 -484.44996 0 731100 -484.44996 -484.44996 -0.0023946023 -0.19858862 0.23405437 -0.042649553 -484.44996 0 731190 -484.44996 -484.44996 -5.4705797e-05 0.012937872 0.0048017513 -0.01790374 -484.44996 0 Loop time of 9.58302 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.445895189 -484.449955738 -484.449955738 Force two-norm initial, final = 1.35241 1.80461e-05 Force max component initial, final = 1.22533 1.42597e-05 Final line search alpha, max atom move = 1 1.42597e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8875 | 7.8875 | 7.8875 | 0.0 | 82.31 Neigh | 0.7457 | 0.7457 | 0.7457 | 0.0 | 7.78 Comm | 0.26163 | 0.26163 | 0.26163 | 0.0 | 2.73 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.22 Other | | 0.6666 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 88 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 : 731190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731190 -484.34291 -484.34291 235.5783 -427.91272 -64.914242 1199.5619 -484.34291 0 731200 -484.3449 -484.3449 5.6802976 50.007466 31.410445 -64.377018 -484.3449 0 731300 -484.34538 -484.34538 -2.6273539 -6.3655085 6.9555202 -8.4720734 -484.34538 0 731400 -484.3454 -484.3454 1.8283526 2.5649682 -0.53848569 3.4585753 -484.3454 0 731500 -484.3454 -484.3454 0.33528023 0.57788844 -1.0269151 1.4548674 -484.3454 0 731600 -484.3454 -484.3454 0.18599503 -0.64624329 0.89650605 0.30772231 -484.3454 0 731700 -484.3454 -484.3454 0.0039069818 0.005420696 0.0032554901 0.0030447593 -484.3454 0 731800 -484.3454 -484.3454 7.4480252e-05 -0.0003184588 0.00052123295 2.0666604e-05 -484.3454 0 731847 -484.3454 -484.3454 -1.2581394e-05 7.5859834e-05 -8.2830495e-05 -3.0773522e-05 -484.3454 0 Loop time of 13.1508 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 = -484.342913815 -484.345399206 -484.345399206 Force two-norm initial, final = 1.05877 9.86062e-08 Force max component initial, final = 0.955709 6.60013e-08 Final line search alpha, max atom move = 1 6.60013e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 86.30 Neigh | 0.44778 | 0.44778 | 0.44778 | 0.0 | 3.40 Comm | 0.42962 | 0.42962 | 0.42962 | 0.0 | 3.27 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.16 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.01 Other | | 0.9021 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 731847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731847 -484.27143 -484.27143 170.26993 -286.89343 -41.980696 839.68393 -484.27143 0 731900 -484.27259 -484.27259 -61.790256 -101.07523 -25.904014 -58.391521 -484.27259 0 732000 -484.27263 -484.27263 0.62034484 0.10657285 0.74759457 1.0068671 -484.27263 0 732100 -484.27263 -484.27263 0.14130459 2.2923946 -1.2303201 -0.63816072 -484.27263 0 732200 -484.27263 -484.27263 0.41210352 0.68053983 0.85861259 -0.30284186 -484.27263 0 732300 -484.27263 -484.27263 -0.043608842 0.079962238 -0.19186078 -0.018927983 -484.27263 0 732332 -484.27263 -484.27263 -0.017070561 -0.042985285 0.0013279526 -0.0095543499 -484.27263 0 Loop time of 9.88671 on 1 procs for 485 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 = -484.271426344 -484.272630079 -484.272630079 Force two-norm initial, final = 0.73778 3.71702e-05 Force max component initial, final = 0.669113 3.42602e-05 Final line search alpha, max atom move = 1 3.42602e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6756 | 8.6756 | 8.6756 | 0.0 | 87.75 Neigh | 0.4481 | 0.4481 | 0.4481 | 0.0 | 4.53 Comm | 0.22365 | 0.22365 | 0.22365 | 0.0 | 2.26 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.01 Other | | 0.5381 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 732332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732332 -484.23208 -484.23208 99.430377 -153.61074 -21.679857 473.58172 -484.23208 0 732400 -484.23246 -484.23246 13.544576 14.843485 -2.6250621 28.415304 -484.23246 0 732500 -484.23247 -484.23247 -2.6001181 -3.0676704 -1.5760558 -3.1566281 -484.23247 0 732600 -484.23247 -484.23247 -1.042871 -1.3882884 -1.5808977 -0.15942683 -484.23247 0 732700 -484.23247 -484.23247 -0.016646839 0.089282357 -0.39350335 0.25428048 -484.23247 0 732791 -484.23247 -484.23247 0.0067285548 -0.012168998 -0.0028489105 0.035203573 -484.23247 0 Loop time of 9.1621 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.232075602 -484.232467585 -484.232467585 Force two-norm initial, final = 0.414113 2.99512e-05 Force max component initial, final = 0.377428 2.80554e-05 Final line search alpha, max atom move = 1 2.80554e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9594 | 7.9594 | 7.9594 | 0.0 | 86.87 Neigh | 0.25544 | 0.25544 | 0.25544 | 0.0 | 2.79 Comm | 0.30121 | 0.30121 | 0.30121 | 0.0 | 3.29 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.01 Other | | 0.6449 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732791 -484.22536 -484.22536 7.6112642 -23.192772 -19.897119 65.923684 -484.22536 0 732800 -484.22538 -484.22538 -4.7762336 -5.6331259 -4.9363616 -3.7592134 -484.22538 0 732900 -484.22539 -484.22539 0.28189879 5.8656006 2.0694933 -7.0893974 -484.22539 0 733000 -484.22539 -484.22539 0.41057666 0.98699182 1.0146238 -0.76988563 -484.22539 0 733100 -484.22539 -484.22539 0.1614495 -1.5736193 -0.38518104 2.4431488 -484.22539 0 733200 -484.22539 -484.22539 0.00033409339 -0.038713844 0.044327182 -0.0046110576 -484.22539 0 733292 -484.22539 -484.22539 -0.0063565842 -0.0079979588 -0.0048576854 -0.0062141083 -484.22539 0 Loop time of 9.65086 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.225356713 -484.225390644 -484.225390644 Force two-norm initial, final = 0.0667888 9.4212e-06 Force max component initial, final = 0.0525428 6.37464e-06 Final line search alpha, max atom move = 1 6.37464e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5084 | 8.5084 | 8.5084 | 0.0 | 88.16 Neigh | 0.13235 | 0.13235 | 0.13235 | 0.0 | 1.37 Comm | 0.2367 | 0.2367 | 0.2367 | 0.0 | 2.45 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.772 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 733292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733292 -484.25112 -484.25112 -70.531167 103.31128 -0.70658894 -314.19819 -484.25112 0 733300 -484.25124 -484.25124 -9.8745643 -10.166247 30.085103 -49.542549 -484.25124 0 733400 -484.25129 -484.25129 7.2948624 4.3284152 10.483851 7.0723206 -484.25129 0 733500 -484.25129 -484.25129 0.1817624 0.81765089 0.87887912 -1.1512428 -484.25129 0 733600 -484.25129 -484.25129 0.14765579 0.29034816 0.19061408 -0.037994856 -484.25129 0 733700 -484.25129 -484.25129 0.066107433 0.33482128 -0.13180889 -0.0046900873 -484.25129 0 733800 -484.25129 -484.25129 0.0027006763 0.0025983361 0.0026198717 0.0028838211 -484.25129 0 733900 -484.25129 -484.25129 -1.6426737e-06 -1.5941245e-05 -1.7362526e-05 2.837575e-05 -484.25129 0 734000 -484.25129 -484.25129 -7.974801e-08 -8.7425392e-07 -1.6616648e-06 2.2966747e-06 -484.25129 0 734100 -484.25129 -484.25129 -2.6785023e-08 -2.5284021e-08 -3.3443108e-08 -2.1627939e-08 -484.25129 0 734200 -484.25129 -484.25129 1.6637021e-08 1.9714356e-08 1.9930171e-08 1.0266537e-08 -484.25129 0 734251 -484.25129 -484.25129 7.4329845e-09 3.1730015e-09 1.9113835e-08 1.2116714e-11 -484.25129 0 Loop time of 18.6995 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.251121995 -484.251294048 -484.251294048 Force two-norm initial, final = 0.274524 1.56077e-11 Force max component initial, final = 0.250425 1.52337e-11 Final line search alpha, max atom move = 1 1.52337e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.877 | 16.877 | 16.877 | 0.0 | 90.25 Neigh | 0.31372 | 0.31372 | 0.31372 | 0.0 | 1.68 Comm | 0.39339 | 0.39339 | 0.39339 | 0.0 | 2.10 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.01 Other | | 1.113 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 734251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734251 -484.30912 -484.30912 -134.67096 237.95874 19.919419 -661.89102 -484.30912 0 734300 -484.30985 -484.30985 1.6038095 3.2779398 4.3293909 -2.7959022 -484.30985 0 734400 -484.30989 -484.30989 8.0946736 4.4304292 11.548492 8.3050995 -484.30989 0 734500 -484.30989 -484.30989 0.63620512 -0.94138453 1.7533776 1.0966223 -484.30989 0 734600 -484.30989 -484.30989 0.18052162 0.28612749 0.082169748 0.17326763 -484.30989 0 734700 -484.30989 -484.30989 0.0003599819 -0.00059903328 0.0018260311 -0.00014705215 -484.30989 0 734800 -484.30989 -484.30989 2.649409e-05 2.8876207e-05 2.4822826e-05 2.5783237e-05 -484.30989 0 734900 -484.30989 -484.30989 1.8365871e-07 4.886827e-07 1.2078989e-07 -5.8496457e-08 -484.30989 0 734953 -484.30989 -484.30989 -8.1351325e-08 -5.6323785e-08 -4.0536382e-08 -1.4719381e-07 -484.30989 0 Loop time of 13.954 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 = -484.309119065 -484.309893534 -484.309893534 Force two-norm initial, final = 0.58413 1.35256e-10 Force max component initial, final = 0.527519 1.17316e-10 Final line search alpha, max atom move = 1 1.17316e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 87.91 Neigh | 0.46749 | 0.46749 | 0.46749 | 0.0 | 3.35 Comm | 0.33447 | 0.33447 | 0.33447 | 0.0 | 2.40 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.01 Other | | 0.8831 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 734953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734953 -484.39863 -484.39863 -203.73379 352.5463 41.563275 -1005.3109 -484.39863 0 735000 -484.40031 -484.40031 17.599973 26.104711 -98.121465 124.81667 -484.40031 0 735100 -484.40043 -484.40043 -3.6123243 1.3457253 -10.951048 -1.2316502 -484.40043 0 735200 -484.40043 -484.40043 -1.0110101 1.3737045 -1.0643506 -3.3423841 -484.40043 0 735300 -484.40043 -484.40043 -0.5497091 -2.2407896 1.4121745 -0.8205122 -484.40043 0 735400 -484.40043 -484.40043 -0.0033912041 0.00741606 -0.016395931 -0.0011937417 -484.40043 0 735500 -484.40043 -484.40043 -0.00093620447 -0.00059420626 -0.0042378707 0.0020234635 -484.40043 0 735600 -484.40043 -484.40043 -6.0131718e-05 0.00053718043 -0.00021932255 -0.00049825303 -484.40043 0 Loop time of 12.9803 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.39862532 -484.40043392 -484.40043392 Force two-norm initial, final = 0.885387 6.2247e-07 Force max component initial, final = 0.801138 4.27975e-07 Final line search alpha, max atom move = 1 4.27975e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 88.02 Neigh | 0.53835 | 0.53835 | 0.53835 | 0.0 | 4.15 Comm | 0.30656 | 0.30656 | 0.30656 | 0.0 | 2.36 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.7084 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 735600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735600 -484.51873 -484.51873 -281.81761 451.74557 52.556734 -1349.7551 -484.51873 0 735700 -484.52193 -484.52193 33.951693 35.88934 30.89594 35.0698 -484.52193 0 735800 -484.52197 -484.52197 -0.18366009 -0.24335482 -0.11679518 -0.19083028 -484.52197 0 735900 -484.52197 -484.52197 1.3136927 -0.48117723 1.1281976 3.2940577 -484.52197 0 736000 -484.52197 -484.52197 -0.2645131 -0.54083909 0.44589354 -0.69859376 -484.52197 0 736100 -484.52197 -484.52197 0.17548639 0.21663729 -0.025838377 0.33566026 -484.52197 0 736200 -484.52197 -484.52197 0.010856292 0.0017399745 0.017732858 0.013096044 -484.52197 0 736300 -484.52197 -484.52197 0.0008554003 0.002016564 -0.0033966375 0.0039462744 -484.52197 0 736373 -484.52197 -484.52197 -1.4195184e-06 -1.3406125e-06 -1.6981923e-06 -1.2197505e-06 -484.52197 0 Loop time of 15.7316 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.518727865 -484.521972196 -484.521972196 Force two-norm initial, final = 1.18205 1.09297e-08 Force max component initial, final = 1.07546 2.17376e-09 Final line search alpha, max atom move = 1 2.17376e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.453 | 13.453 | 13.453 | 0.0 | 85.52 Neigh | 0.90122 | 0.90122 | 0.90122 | 0.0 | 5.73 Comm | 0.38101 | 0.38101 | 0.38101 | 0.0 | 2.42 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 0.9939 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 736373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736373 -484.66746 -484.66746 -332.94862 555.6906 77.199478 -1631.7359 -484.66746 0 736400 -484.67167 -484.67167 78.622331 132.17473 -76.333829 180.02609 -484.67167 0 736500 -484.67232 -484.67232 -2.9252746 2.6766487 -11.108949 -0.34352391 -484.67232 0 736600 -484.67233 -484.67233 -0.25585865 4.0059925 -2.5953789 -2.1781895 -484.67233 0 736700 -484.67233 -484.67233 0.48528957 0.28849867 0.61225348 0.55511656 -484.67233 0 736800 -484.67233 -484.67233 0.056722397 0.11160526 0.035896277 0.022665653 -484.67233 0 736894 -484.67233 -484.67233 -0.016720303 -0.013195576 -0.020002103 -0.016963229 -484.67233 0 Loop time of 10.752 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.667463214 -484.672334035 -484.672334035 Force two-norm initial, final = 1.43273 2.34479e-05 Force max component initial, final = 1.29986 1.59309e-05 Final line search alpha, max atom move = 1 1.59309e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0692 | 9.0692 | 9.0692 | 0.0 | 84.35 Neigh | 0.58154 | 0.58154 | 0.58154 | 0.0 | 5.41 Comm | 0.31879 | 0.31879 | 0.31879 | 0.0 | 2.96 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.01 Other | | 0.7811 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 736894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736894 -484.84189 -484.84189 -371.89478 621.76763 117.11041 -1854.5624 -484.84189 0 736900 -484.84626 -484.84626 -142.7266 -218.21998 -321.46864 111.50882 -484.84626 0 737000 -484.84839 -484.84839 12.54857 49.885608 -52.098313 39.858416 -484.84839 0 737100 -484.84845 -484.84845 0.70485752 -1.888352 0.25101953 3.751905 -484.84845 0 737200 -484.84845 -484.84845 0.17603168 0.13847517 -0.48991476 0.87953462 -484.84845 0 737300 -484.84845 -484.84845 0.030577536 0.1299356 -0.028648376 -0.0095546149 -484.84845 0 737400 -484.84845 -484.84845 0.00026761677 0.00028028133 0.00023188511 0.00029068387 -484.84845 0 737500 -484.84845 -484.84845 -2.3842446e-05 -1.5655149e-05 -4.7910288e-05 -7.9619021e-06 -484.84845 0 737600 -484.84845 -484.84845 1.8270592e-09 -1.1992651e-08 2.847438e-08 -1.1000552e-08 -484.84845 0 737615 -484.84845 -484.84845 3.4017918e-08 7.762156e-08 3.8404275e-08 -1.3972082e-08 -484.84845 0 Loop time of 14.679 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.841886697 -484.848454127 -484.848454127 Force two-norm initial, final = 1.6293 8.60029e-11 Force max component initial, final = 1.47699 6.17887e-11 Final line search alpha, max atom move = 1 6.17887e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 84.91 Neigh | 0.77793 | 0.77793 | 0.77793 | 0.0 | 5.30 Comm | 0.45002 | 0.45002 | 0.45002 | 0.0 | 3.07 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.9858 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 737615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737615 -485.03796 -485.03796 -421.22152 634.11121 155.8529 -2053.6287 -485.03796 0 737700 -485.046 -485.046 17.269645 14.285737 15.581847 21.941352 -485.046 0 737800 -485.04616 -485.04616 4.2048088 0.95962917 -4.0120925 15.66689 -485.04616 0 737900 -485.04617 -485.04617 0.65525345 2.5806575 0.40229279 -1.0171899 -485.04617 0 738000 -485.04617 -485.04617 -0.26437804 -0.59461205 0.20413416 -0.40265625 -485.04617 0 738100 -485.04617 -485.04617 -0.04882518 0.012707911 -0.098732102 -0.060451351 -485.04617 0 738200 -485.04617 -485.04617 -0.0087648926 -0.0032136617 -0.018223841 -0.0048571753 -485.04617 0 738300 -485.04617 -485.04617 -0.00089460406 -0.0016057992 -0.0016507718 0.00057275885 -485.04617 0 738400 -485.04617 -485.04617 8.9311755e-08 1.484116e-07 6.6332828e-08 5.3190838e-08 -485.04617 0 738415 -485.04617 -485.04617 2.6573242e-07 2.5687493e-07 2.1128084e-07 3.290415e-07 -485.04617 0 Loop time of 16.2633 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.03796387 -485.046170943 -485.046170943 Force two-norm initial, final = 1.79297 3.75602e-10 Force max component initial, final = 1.63506 2.62018e-10 Final line search alpha, max atom move = 1 2.62018e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.869 | 13.869 | 13.869 | 0.0 | 85.27 Neigh | 0.97492 | 0.97492 | 0.97492 | 0.0 | 5.99 Comm | 0.48506 | 0.48506 | 0.48506 | 0.0 | 2.98 Output | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.13 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 0.9123 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 738415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738415 -485.24997 -485.24997 -457.09861 611.37701 206.49801 -2189.1709 -485.24997 0 738500 -485.25941 -485.25941 3.9294663 -23.792719 28.380853 7.2002644 -485.25941 0 738600 -485.2595 -485.2595 0.7567677 2.2814812 1.4010843 -1.4122624 -485.2595 0 738700 -485.2595 -485.2595 -0.92043124 -3.663489 -4.5482239 5.4504192 -485.2595 0 738800 -485.2595 -485.2595 0.2778884 0.30471643 0.82260736 -0.29365859 -485.2595 0 738900 -485.2595 -485.2595 0.15143201 0.13879671 0.2159931 0.099506235 -485.2595 0 738917 -485.2595 -485.2595 -0.0051879938 0.016413256 -0.0088662797 -0.023110958 -485.2595 0 Loop time of 10.466 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 = -485.249967309 -485.259501618 -485.259501618 Force two-norm initial, final = 1.90006 2.64846e-05 Force max component initial, final = 1.74244 1.83981e-05 Final line search alpha, max atom move = 1 1.83981e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9351 | 8.9351 | 8.9351 | 0.0 | 85.37 Neigh | 0.73249 | 0.73249 | 0.73249 | 0.0 | 7.00 Comm | 0.27781 | 0.27781 | 0.27781 | 0.0 | 2.65 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.21 Other | | 0.4989 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 738917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738917 -485.47068 -485.47068 -457.55106 570.6225 264.94922 -2208.2249 -485.47068 0 739000 -485.48064 -485.48064 -36.031946 -54.952246 46.95248 -100.09607 -485.48064 0 739100 -485.48078 -485.48078 -1.4733758 -1.7304963 -3.0958786 0.40624735 -485.48078 0 739200 -485.48078 -485.48078 0.12928969 2.58561 -1.7347253 -0.4630156 -485.48078 0 739300 -485.48078 -485.48078 -0.17561952 -0.20894705 0.16601973 -0.48393123 -485.48078 0 739400 -485.48078 -485.48078 0.00036148735 0.033082798 -0.0094675903 -0.022530746 -485.48078 0 739500 -485.48078 -485.48078 -7.9215054e-05 -0.00021540391 -0.00018711455 0.0001648733 -485.48078 0 739600 -485.48078 -485.48078 8.5399418e-07 2.8528439e-06 3.4779096e-06 -3.768771e-06 -485.48078 0 739700 -485.48078 -485.48078 2.9439251e-08 -3.399205e-08 2.6571054e-09 1.196527e-07 -485.48078 0 739774 -485.48078 -485.48078 2.7391919e-08 2.278223e-08 5.7388501e-09 5.3654676e-08 -485.48078 0 Loop time of 17.2942 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.470680227 -485.480781356 -485.480781356 Force two-norm initial, final = 1.91435 4.71165e-11 Force max component initial, final = 1.75701 4.27002e-11 Final line search alpha, max atom move = 1 4.27002e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.997 | 14.997 | 14.997 | 0.0 | 86.72 Neigh | 0.82779 | 0.82779 | 0.82779 | 0.0 | 4.79 Comm | 0.3908 | 0.3908 | 0.3908 | 0.0 | 2.26 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 1.076 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739774 -485.69 -485.69 -445.29554 460.51918 344.4784 -2140.8842 -485.69 0 739800 -485.69886 -485.69886 -40.875931 -75.080357 -11.144671 -36.402766 -485.69886 0 739900 -485.69976 -485.69976 -6.3744829 -0.84960492 -24.544666 6.2708218 -485.69976 0 740000 -485.69979 -485.69979 9.8691685 23.456208 1.3060803 4.845217 -485.69979 0 740100 -485.69979 -485.69979 0.99508266 1.7498307 0.61474452 0.6206728 -485.69979 0 740200 -485.69979 -485.69979 -0.13150931 -0.030515625 -0.066527948 -0.29748435 -485.69979 0 740300 -485.69979 -485.69979 -0.00097397973 -0.0007063578 -0.0013844454 -0.00083113602 -485.69979 0 740400 -485.69979 -485.69979 -4.636215e-07 -2.3213652e-05 1.3531341e-05 8.291447e-06 -485.69979 0 740500 -485.69979 -485.69979 -2.4288992e-07 7.1236112e-06 -9.8654932e-06 2.0132122e-06 -485.69979 0 740514 -485.69979 -485.69979 -3.5379215e-06 -3.0361024e-06 -2.8583263e-06 -4.7193357e-06 -485.69979 0 Loop time of 15.6766 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.6899958 -485.699790267 -485.699790267 Force two-norm initial, final = 1.85079 5.17626e-09 Force max component initial, final = 1.70287 3.75467e-09 Final line search alpha, max atom move = 1 3.75467e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 82.46 Neigh | 1.309 | 1.309 | 1.309 | 0.0 | 8.35 Comm | 0.45462 | 0.45462 | 0.45462 | 0.0 | 2.90 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 0.9843 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740514 -485.89594 -485.89594 -429.37157 285.39275 425.78236 -1999.2898 -485.89594 0 740600 -485.90434 -485.90434 -41.877947 -50.520615 7.3836879 -82.496914 -485.90434 0 740700 -485.90459 -485.90459 1.8633248 2.6007796 3.5815649 -0.59237007 -485.90459 0 740800 -485.90459 -485.90459 0.28012671 0.81631337 1.6841632 -1.6600964 -485.90459 0 740900 -485.90459 -485.90459 -0.0032095897 -0.33277854 0.25789544 0.065254333 -485.90459 0 741000 -485.90459 -485.90459 -0.00069977017 -0.0014354097 -0.002260705 0.0015968042 -485.90459 0 741100 -485.90459 -485.90459 -4.7954053e-05 -5.9760371e-05 0.0001484335 -0.00023253529 -485.90459 0 741200 -485.90459 -485.90459 -5.6243493e-06 -6.4086509e-06 -6.2834453e-06 -4.1809518e-06 -485.90459 0 741278 -485.90459 -485.90459 -4.0440628e-08 -5.5101836e-08 3.1121875e-08 -9.7341923e-08 -485.90459 0 Loop time of 16.012 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.895942174 -485.904594045 -485.904594045 Force two-norm initial, final = 1.72317 1.17303e-10 Force max component initial, final = 1.58977 7.74215e-11 Final line search alpha, max atom move = 1 7.74215e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.396 | 13.396 | 13.396 | 0.0 | 83.66 Neigh | 1.2048 | 1.2048 | 1.2048 | 0.0 | 7.52 Comm | 0.52433 | 0.52433 | 0.52433 | 0.0 | 3.27 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 0.8845 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741278 -486.07632 -486.07632 -361.73791 95.279351 523.02681 -1703.5199 -486.07632 0 741300 -486.08204 -486.08204 73.400367 30.958646 112.35363 76.888825 -486.08204 0 741400 -486.08289 -486.08289 -28.729292 -28.474519 -34.364095 -23.349262 -486.08289 0 741500 -486.0829 -486.0829 -8.3520672 -6.7088227 -7.795257 -10.552122 -486.0829 0 741600 -486.0829 -486.0829 -0.78877368 -0.88301248 -0.53387493 -0.94943363 -486.0829 0 741700 -486.0829 -486.0829 -0.0068297011 -0.0013341229 0.037902498 -0.057057478 -486.0829 0 741730 -486.0829 -486.0829 -0.0028797829 -0.0035723629 -0.0032723958 -0.0017945898 -486.0829 0 Loop time of 9.34116 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 = -486.076315434 -486.082903609 -486.082903609 Force two-norm initial, final = 1.49042 5.57401e-06 Force max component initial, final = 1.35421 2.83894e-06 Final line search alpha, max atom move = 1 2.83894e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8834 | 7.8834 | 7.8834 | 0.0 | 84.39 Neigh | 0.53157 | 0.53157 | 0.53157 | 0.0 | 5.69 Comm | 0.29986 | 0.29986 | 0.29986 | 0.0 | 3.21 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.6251 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 741730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741730 -486.21986 -486.21986 -307.20198 -172.78029 611.98423 -1360.8099 -486.21986 0 741800 -486.22394 -486.22394 -4.3130047 -7.1541106 1.4284401 -7.2133435 -486.22394 0 741900 -486.22407 -486.22407 4.2427582 -4.8034282 11.766383 5.7653196 -486.22407 0 742000 -486.22407 -486.22407 -1.4121642 -2.7722859 0.20714699 -1.6713535 -486.22407 0 742100 -486.22407 -486.22407 1.26965 4.1091872 1.6553361 -1.9555734 -486.22407 0 742200 -486.22407 -486.22407 -0.10186249 -0.12092741 -0.081381802 -0.10327826 -486.22407 0 742230 -486.22407 -486.22407 -0.030621188 -0.036868125 -0.024355889 -0.03063955 -486.22407 0 Loop time of 10.4664 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.219861899 -486.224069231 -486.224069231 Force two-norm initial, final = 1.24797 5.92619e-05 Force max component initial, final = 1.08152 2.92969e-05 Final line search alpha, max atom move = 1 2.92969e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8946 | 8.8946 | 8.8946 | 0.0 | 84.98 Neigh | 0.65291 | 0.65291 | 0.65291 | 0.0 | 6.24 Comm | 0.27736 | 0.27736 | 0.27736 | 0.0 | 2.65 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.01 Other | | 0.6401 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 102 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 : 742230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742230 -486.31823 -486.31823 -200.62047 -379.18444 699.60305 -922.28002 -486.31823 0 742300 -486.32021 -486.32021 -2.0095771 -15.036943 2.3035271 6.7046845 -486.32021 0 742400 -486.32027 -486.32027 -3.4217572 -3.1818171 0.39617096 -7.4796255 -486.32027 0 742500 -486.32027 -486.32027 -2.271547 2.2814012 -5.1426628 -3.9533794 -486.32027 0 742600 -486.32027 -486.32027 0.047899464 0.24459697 0.26510334 -0.36600192 -486.32027 0 742650 -486.32027 -486.32027 -0.097667959 -0.094341549 -0.083917593 -0.11474473 -486.32027 0 Loop time of 8.88631 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.318227339 -486.320273339 -486.320273339 Force two-norm initial, final = 0.999605 0.000178962 Force max component initial, final = 0.732864 9.11911e-05 Final line search alpha, max atom move = 1 9.11911e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3391 | 7.3391 | 7.3391 | 0.0 | 82.59 Neigh | 0.74368 | 0.74368 | 0.74368 | 0.0 | 8.37 Comm | 0.18128 | 0.18128 | 0.18128 | 0.0 | 2.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.6211 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 90 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 : 742650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742650 -486.36846 -486.36846 -85.121977 -575.99447 770.318 -449.68947 -486.36846 0 742700 -486.36909 -486.36909 -7.6009848 -24.906629 13.814043 -11.710369 -486.36909 0 742800 -486.36911 -486.36911 0.59970162 9.1264504 -4.998877 -2.3284685 -486.36911 0 742900 -486.36911 -486.36911 -0.083812103 0.1898277 0.65663541 -1.0978994 -486.36911 0 743000 -486.36911 -486.36911 0.086815464 0.063084129 0.11788571 0.079476552 -486.36911 0 743100 -486.36911 -486.36911 -5.9510095e-05 0.00011593162 -6.6064582e-05 -0.00022839732 -486.36911 0 743200 -486.36911 -486.36911 -6.1173384e-06 3.3800146e-05 -0.00014385151 9.1699345e-05 -486.36911 0 743258 -486.36911 -486.36911 -1.3305307e-08 1.7075231e-07 -2.509453e-07 4.0277073e-08 -486.36911 0 Loop time of 12.0767 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.368462792 -486.369114021 -486.369114021 Force two-norm initial, final = 0.853352 6.04254e-10 Force max component initial, final = 0.612042 1.99313e-10 Final line search alpha, max atom move = 1 1.99313e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.702 | 10.702 | 10.702 | 0.0 | 88.61 Neigh | 0.33965 | 0.33965 | 0.33965 | 0.0 | 2.81 Comm | 0.34158 | 0.34158 | 0.34158 | 0.0 | 2.83 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.6922 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 743258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743258 -486.37317 -486.37317 -30.070974 -813.74577 766.76004 -43.227192 -486.37317 0 743300 -486.37341 -486.37341 -0.41371828 -0.19400202 7.2999523 -8.3471051 -486.37341 0 743400 -486.37341 -486.37341 1.5451666 2.2347826 0.96654699 1.4341703 -486.37341 0 743500 -486.37341 -486.37341 0.036445329 -0.14219812 -0.13946066 0.39099477 -486.37341 0 743600 -486.37341 -486.37341 -0.012213325 0.024179509 -0.10599584 0.045176355 -486.37341 0 743640 -486.37341 -486.37341 0.026541524 0.026570712 0.027753972 0.025299889 -486.37341 0 Loop time of 7.47454 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.373173557 -486.373408523 -486.373408523 Force two-norm initial, final = 0.88954 3.68257e-05 Force max component initial, final = 0.646516 2.20429e-05 Final line search alpha, max atom move = 1 2.20429e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.657 | 6.657 | 6.657 | 0.0 | 89.06 Neigh | 0.12423 | 0.12423 | 0.12423 | 0.0 | 1.66 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 2.28 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.021282 | 0.021282 | 0.021282 | 0.0 | 0.28 Other | | 0.5014 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743640 -486.34046 -486.34046 55.419475 -928.68418 786.02897 308.91363 -486.34046 0 743700 -486.34093 -486.34093 4.0996507 6.4863315 9.5987723 -3.7861518 -486.34093 0 743800 -486.34094 -486.34094 1.1861868 1.5927996 2.2861804 -0.32041961 -486.34094 0 743900 -486.34094 -486.34094 0.057124137 -0.2428004 0.15318038 0.26099243 -486.34094 0 744000 -486.34094 -486.34094 0.021460848 0.018804478 0.01179349 0.033784575 -486.34094 0 744100 -486.34094 -486.34094 0.0028327625 0.0042741025 0.0012246615 0.0029995236 -486.34094 0 744181 -486.34094 -486.34094 -0.0039101346 -0.0033401099 -0.0012600843 -0.0071302095 -486.34094 0 Loop time of 10.7324 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.340461842 -486.340940166 -486.340940166 Force two-norm initial, final = 1.0013 6.42422e-06 Force max component initial, final = 0.737821 5.6645e-06 Final line search alpha, max atom move = 1 5.6645e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3926 | 9.3926 | 9.3926 | 0.0 | 87.52 Neigh | 0.36103 | 0.36103 | 0.36103 | 0.0 | 3.36 Comm | 0.32764 | 0.32764 | 0.32764 | 0.0 | 3.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.6497 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 744181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744181 -486.28156 -486.28156 127.68054 -958.96812 775.17751 566.83223 -486.28156 0 744200 -486.28243 -486.28243 6.7516959 -7.7274576 54.065117 -26.082572 -486.28243 0 744300 -486.28252 -486.28252 -0.48054158 -0.44524221 0.086763934 -1.0831465 -486.28252 0 744400 -486.28252 -486.28252 0.09605724 -0.32475818 -0.20565007 0.81857997 -486.28252 0 744500 -486.28252 -486.28252 -0.00047430448 0.0025850366 -0.0059215651 0.001913615 -486.28252 0 744600 -486.28252 -486.28252 1.0346335e-05 5.4991414e-06 1.4952628e-05 1.0587237e-05 -486.28252 0 744617 -486.28252 -486.28252 -6.7727125e-08 1.2548588e-06 -8.117801e-07 -6.4626012e-07 -486.28252 0 Loop time of 8.73229 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.281555572 -486.282515503 -486.282515503 Force two-norm initial, final = 1.08945 1.3162e-09 Force max component initial, final = 0.761904 9.97444e-10 Final line search alpha, max atom move = 1 9.97444e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.735 | 7.735 | 7.735 | 0.0 | 88.58 Neigh | 0.39251 | 0.39251 | 0.39251 | 0.0 | 4.49 Comm | 0.18917 | 0.18917 | 0.18917 | 0.0 | 2.17 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.25 Other | | 0.3939 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 744617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744617 -486.2086 -486.2086 171.46637 -923.36158 710.81752 726.94318 -486.2086 0 744700 -486.20992 -486.20992 -2.6569564 0.16532142 -9.0025474 0.86635666 -486.20992 0 744800 -486.20992 -486.20992 -0.82759932 -1.0205033 -0.86160996 -0.60068471 -486.20992 0 744900 -486.20992 -486.20992 -0.098729665 -0.31462459 0.4609313 -0.4424957 -486.20992 0 745000 -486.20992 -486.20992 -0.014143274 0.048743031 -0.030177845 -0.060995008 -486.20992 0 745100 -486.20992 -486.20992 -4.588109e-05 0.00029646306 -0.0002313715 -0.00020273483 -486.20992 0 745198 -486.20992 -486.20992 -1.0152608e-07 8.1430769e-09 4.9132289e-07 -8.0404419e-07 -486.20992 0 Loop time of 11.6776 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.208601225 -486.209922347 -486.209922347 Force two-norm initial, final = 1.10824 8.36511e-10 Force max component initial, final = 0.733666 6.38801e-10 Final line search alpha, max atom move = 1 6.38801e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.108 | 10.108 | 10.108 | 0.0 | 86.56 Neigh | 0.51035 | 0.51035 | 0.51035 | 0.0 | 4.37 Comm | 0.14499 | 0.14499 | 0.14499 | 0.0 | 1.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.9124 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 745198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745198 -486.13274 -486.13274 167.51976 -855.2186 618.71953 739.05834 -486.13274 0 745200 -486.13301 -486.13301 100.67108 194.23124 82.160677 25.621324 -486.13301 0 745300 -486.13407 -486.13407 -14.657747 -24.631114 -23.50175 4.159623 -486.13407 0 745400 -486.13408 -486.13408 0.057658546 -0.53941086 -0.058046659 0.77043316 -486.13408 0 745500 -486.13408 -486.13408 -0.47901619 -0.79831402 -0.46538174 -0.1733528 -486.13408 0 745600 -486.13408 -486.13408 0.015770156 0.013010919 -0.011862682 0.046162232 -486.13408 0 745626 -486.13408 -486.13408 0.028108533 0.071070922 0.01924532 -0.0059906427 -486.13408 0 Loop time of 8.79894 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.132740353 -486.134078411 -486.134078411 Force two-norm initial, final = 1.0434 6.78266e-05 Force max component initial, final = 0.679586 5.64989e-05 Final line search alpha, max atom move = 1 5.64989e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6053 | 7.6053 | 7.6053 | 0.0 | 86.43 Neigh | 0.41073 | 0.41073 | 0.41073 | 0.0 | 4.67 Comm | 0.22816 | 0.22816 | 0.22816 | 0.0 | 2.59 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.01 Other | | 0.5535 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 745626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745626 -486.06324 -486.06324 175.63773 -696.47552 501.89075 721.49796 -486.06324 0 745700 -486.06437 -486.06437 1.7931987 -0.62937169 -14.965314 20.974282 -486.06437 0 745800 -486.06438 -486.06438 -2.3543358 -2.1360209 -3.0047857 -1.9222009 -486.06438 0 745900 -486.06438 -486.06438 -0.17023065 -0.60679277 -0.46421785 0.56031867 -486.06438 0 746000 -486.06438 -486.06438 -0.48304537 -0.64736283 -0.75041603 -0.051357254 -486.06438 0 746100 -486.06438 -486.06438 0.054854783 0.012206759 0.097608667 0.054748921 -486.06438 0 746200 -486.06438 -486.06438 0.00068505291 -6.3763127e-05 -0.00041903586 0.0025379577 -486.06438 0 746300 -486.06438 -486.06438 0.00025698369 0.00021376513 0.0004419752 0.00011521075 -486.06438 0 746400 -486.06438 -486.06438 -8.5957454e-09 -5.6074479e-08 -7.5247092e-08 1.0553433e-07 -486.06438 0 746459 -486.06438 -486.06438 -1.4067692e-08 -2.6726669e-08 -3.4885516e-08 1.9409111e-08 -486.06438 0 Loop time of 16.4205 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.06324064 -486.064376621 -486.064376621 Force two-norm initial, final = 0.910234 3.96177e-11 Force max component initial, final = 0.573383 2.7722e-11 Final line search alpha, max atom move = 1 2.7722e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.569 | 14.569 | 14.569 | 0.0 | 88.72 Neigh | 0.30281 | 0.30281 | 0.30281 | 0.0 | 1.84 Comm | 0.54362 | 0.54362 | 0.54362 | 0.0 | 3.31 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.01 Other | | 1.003 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 746459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746459 -486.00724 -486.00724 123.02763 -543.57234 362.39456 550.26068 -486.00724 0 746500 -486.00791 -486.00791 -15.293171 -11.57977 -5.6747818 -28.62496 -486.00791 0 746600 -486.00794 -486.00794 0.06986392 -0.10739804 0.036125948 0.28086386 -486.00794 0 746700 -486.00794 -486.00794 -0.11646129 -0.16769575 -0.20154193 0.019853817 -486.00794 0 746800 -486.00794 -486.00794 0.00035785637 -0.0023786514 0.0041525986 -0.00070037812 -486.00794 0 746900 -486.00794 -486.00794 3.6036316e-06 -9.3796726e-06 -7.9480669e-06 2.8138634e-05 -486.00794 0 746954 -486.00794 -486.00794 1.2038989e-08 4.3188227e-08 3.5397808e-09 -1.0611042e-08 -486.00794 0 Loop time of 9.79543 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.007237991 -486.007939069 -486.007939069 Force two-norm initial, final = 0.694944 5.29273e-11 Force max component initial, final = 0.437342 3.43345e-11 Final line search alpha, max atom move = 1 3.43345e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6339 | 8.6339 | 8.6339 | 0.0 | 88.14 Neigh | 0.26023 | 0.26023 | 0.26023 | 0.0 | 2.66 Comm | 0.25541 | 0.25541 | 0.25541 | 0.0 | 2.61 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.6445 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 746954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746954 -485.96952 -485.96952 87.858631 -352.36963 230.61064 385.33488 -485.96952 0 747000 -485.96984 -485.96984 -5.5454002 -8.5424947 15.627298 -23.721004 -485.96984 0 747100 -485.96985 -485.96985 0.28896062 -0.37998645 0.76758673 0.47928156 -485.96985 0 747200 -485.96985 -485.96985 -0.58817199 -0.24103693 -0.56814006 -0.95533899 -485.96985 0 747300 -485.96985 -485.96985 -0.080749039 0.034751362 0.059628878 -0.33662736 -485.96985 0 747400 -485.96985 -485.96985 -0.0015527764 -0.008821126 0.020990681 -0.016827884 -485.96985 0 747500 -485.96985 -485.96985 -0.0024940774 -0.0049950374 -0.0019482406 -0.00053895419 -485.96985 0 747600 -485.96985 -485.96985 0.00043264822 0.00011087837 0.00092105511 0.00026601118 -485.96985 0 747665 -485.96985 -485.96985 -3.6789e-06 -8.6194898e-06 -3.9695601e-06 1.5523499e-06 -485.96985 0 Loop time of 13.8619 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.969521036 -485.969851781 -485.969851781 Force two-norm initial, final = 0.464753 6.96e-08 Force max component initial, final = 0.306282 1.54011e-08 Final line search alpha, max atom move = 1 1.54011e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 89.94 Neigh | 0.2072 | 0.2072 | 0.2072 | 0.0 | 1.49 Comm | 0.40146 | 0.40146 | 0.40146 | 0.0 | 2.90 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.7844 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 747665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747665 -485.95298 -485.95298 30.366433 -155.96146 91.815513 155.24524 -485.95298 0 747700 -485.95304 -485.95304 -1.277574 -0.83532783 -0.4427503 -2.5546438 -485.95304 0 747800 -485.95304 -485.95304 -0.58416394 -0.84262895 -0.26545988 -0.644403 -485.95304 0 747900 -485.95304 -485.95304 -0.0009318315 -0.23977879 0.44489394 -0.20791065 -485.95304 0 748000 -485.95304 -485.95304 -0.31813252 -0.2467784 -0.32336796 -0.38425121 -485.95304 0 748100 -485.95304 -485.95304 0.0034707752 0.0097902548 -0.025192785 0.025814856 -485.95304 0 748200 -485.95304 -485.95304 1.9847099e-06 -1.4800122e-05 8.6073117e-06 1.214694e-05 -485.95304 0 748215 -485.95304 -485.95304 -3.2326444e-05 8.9394154e-05 -0.00027517794 8.8804455e-05 -485.95304 0 Loop time of 10.6572 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 = -485.952976617 -485.953041298 -485.953041298 Force two-norm initial, final = 0.194895 2.42019e-07 Force max component initial, final = 0.123972 2.18734e-07 Final line search alpha, max atom move = 1 2.18734e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4599 | 9.4599 | 9.4599 | 0.0 | 88.77 Neigh | 0.18092 | 0.18092 | 0.18092 | 0.0 | 1.70 Comm | 0.25272 | 0.25272 | 0.25272 | 0.0 | 2.37 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.01 Other | | 0.7621 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 748215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748215 -485.95887 -485.95887 -17.896312 66.262397 -54.653361 -65.297971 -485.95887 0 748300 -485.95889 -485.95889 -1.3363166 -0.85691115 0.5991415 -3.7511801 -485.95889 0 748400 -485.95889 -485.95889 -1.2358717 -2.6916995 -1.1573091 0.14139351 -485.95889 0 748500 -485.95889 -485.95889 1.4688723 0.69126699 1.2556916 2.4596584 -485.95889 0 748600 -485.95889 -485.95889 0.019045691 0.010961725 0.031598419 0.014576928 -485.95889 0 748700 -485.95889 -485.95889 -1.7409693e-06 -4.116723e-05 -4.6922861e-05 8.2867183e-05 -485.95889 0 748763 -485.95889 -485.95889 7.9661356e-06 5.5969574e-05 -1.8315938e-05 -1.3755229e-05 -485.95889 0 Loop time of 10.599 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.958870179 -485.958887557 -485.958887557 Force two-norm initial, final = 0.0890209 4.90956e-08 Force max component initial, final = 0.0526724 4.4489e-08 Final line search alpha, max atom move = 1 4.4489e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4889 | 9.4889 | 9.4889 | 0.0 | 89.53 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 1.28 Comm | 0.24823 | 0.24823 | 0.24823 | 0.0 | 2.34 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.19 Modify | 0.041994 | 0.041994 | 0.041994 | 0.0 | 0.40 Other | | 0.6633 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 748763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748763 -485.98663 -485.98663 -56.230136 284.60342 -180.95674 -272.33709 -485.98663 0 748800 -485.9868 -485.9868 -7.5299408 -2.9978226 -19.539262 -0.052737595 -485.9868 0 748900 -485.98682 -485.98682 -0.62833998 -0.48102168 -0.44429181 -0.95970646 -485.98682 0 749000 -485.98682 -485.98682 0.8423567 1.1454759 -0.51999975 1.901594 -485.98682 0 749100 -485.98682 -485.98682 -0.035271427 0.05340394 -0.20504926 0.045831041 -485.98682 0 749200 -485.98682 -485.98682 -0.00010858781 -9.4602281e-06 -7.4571632e-05 -0.00024173156 -485.98682 0 749203 -485.98682 -485.98682 3.6618265e-05 -0.0011725755 0.00172179 -0.0004393597 -485.98682 0 Loop time of 8.72805 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.986633445 -485.986818254 -485.986818254 Force two-norm initial, final = 0.352896 1.74144e-06 Force max component initial, final = 0.226231 1.36869e-06 Final line search alpha, max atom move = 1 1.36869e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7705 | 7.7705 | 7.7705 | 0.0 | 89.03 Neigh | 0.24139 | 0.24139 | 0.24139 | 0.0 | 2.77 Comm | 0.29919 | 0.29919 | 0.29919 | 0.0 | 3.43 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.01 Other | | 0.4158 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 749203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749203 -486.03413 -486.03413 -85.613458 478.33078 -294.37389 -440.79726 -486.03413 0 749300 -486.03463 -486.03463 -4.034685 -10.824634 -9.3177494 8.0383288 -486.03463 0 749400 -486.03463 -486.03463 -0.27812642 -0.14555011 -0.33724252 -0.35158662 -486.03463 0 749500 -486.03463 -486.03463 -0.032951265 0.31766268 0.53290221 -0.94941869 -486.03463 0 749600 -486.03463 -486.03463 -0.024987709 -0.049731488 -0.0097529727 -0.015478667 -486.03463 0 749655 -486.03463 -486.03463 0.023799021 0.030401129 0.015661946 0.025333987 -486.03463 0 Loop time of 8.99101 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.034129792 -486.034628273 -486.034628273 Force two-norm initial, final = 0.581262 3.86011e-05 Force max component initial, final = 0.380211 2.41597e-05 Final line search alpha, max atom move = 1 2.41597e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0057 | 8.0057 | 8.0057 | 0.0 | 89.04 Neigh | 0.27617 | 0.27617 | 0.27617 | 0.0 | 3.07 Comm | 0.26454 | 0.26454 | 0.26454 | 0.0 | 2.94 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.01 Other | | 0.4434 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 749655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749655 -486.09764 -486.09764 -148.16874 607.75389 -430.29164 -621.96848 -486.09764 0 749700 -486.09851 -486.09851 1.5698321 -16.743087 -0.45387479 21.906458 -486.09851 0 749800 -486.09856 -486.09856 0.57755297 -2.488286 1.9414578 2.2794872 -486.09856 0 749900 -486.09856 -486.09856 -0.52179694 2.0362599 -0.53538213 -3.0662686 -486.09856 0 750000 -486.09856 -486.09856 0.35882571 0.58912936 0.064117344 0.42323041 -486.09856 0 750100 -486.09856 -486.09856 0.025153398 0.008506343 0.033670082 0.033283767 -486.09856 0 750200 -486.09856 -486.09856 0.00030642938 0.00023999722 0.001026026 -0.00034673512 -486.09856 0 750300 -486.09856 -486.09856 -8.495345e-05 0.00015157692 -8.4069208e-05 -0.00032236807 -486.09856 0 750400 -486.09856 -486.09856 -4.7864964e-07 -8.3424635e-06 8.5595836e-06 -1.653069e-06 -486.09856 0 750413 -486.09856 -486.09856 1.1570205e-07 1.1439706e-06 -3.1143882e-07 -4.8542559e-07 -486.09856 0 Loop time of 15.0177 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.097635719 -486.098559347 -486.098559347 Force two-norm initial, final = 0.789002 3.81354e-09 Force max component initial, final = 0.494359 9.08981e-10 Final line search alpha, max atom move = 1 9.08981e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 87.10 Neigh | 0.58625 | 0.58625 | 0.58625 | 0.0 | 3.90 Comm | 0.48208 | 0.48208 | 0.48208 | 0.0 | 3.21 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.15 Other | | 0.8471 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 750413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750413 -486.17107 -486.17107 -152.40517 784.41733 -558.63341 -682.99943 -486.17107 0 750500 -486.17226 -486.17226 2.9881804 -20.813491 12.507951 17.270081 -486.17226 0 750600 -486.17228 -486.17228 -1.6839839 -4.9869328 -1.5182595 1.4532406 -486.17228 0 750700 -486.17228 -486.17228 0.48742106 -0.15023345 1.5306271 0.081869553 -486.17228 0 750800 -486.17229 -486.17229 -0.086602381 0.46085532 -0.33721467 -0.3834478 -486.17229 0 750900 -486.17229 -486.17229 -0.001440561 -0.0012335831 0.006659568 -0.0097476678 -486.17229 0 751000 -486.17229 -486.17229 3.1892139e-05 8.2000707e-05 3.0991475e-05 -1.7315765e-05 -486.17229 0 751100 -486.17229 -486.17229 1.0574388e-05 2.0824294e-05 3.4966508e-06 7.4022201e-06 -486.17229 0 751200 -486.17229 -486.17229 -1.432916e-07 -6.8050435e-08 -1.637902e-07 -1.9803417e-07 -486.17229 0 751227 -486.17229 -486.17229 2.2142664e-08 5.6179193e-09 2.7046916e-08 3.3763156e-08 -486.17229 0 Loop time of 16.1002 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.171073837 -486.172285047 -486.172285047 Force two-norm initial, final = 0.957252 3.72933e-11 Force max component initial, final = 0.623421 2.68358e-11 Final line search alpha, max atom move = 1 2.68358e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.271 | 14.271 | 14.271 | 0.0 | 88.64 Neigh | 0.52751 | 0.52751 | 0.52751 | 0.0 | 3.28 Comm | 0.40941 | 0.40941 | 0.40941 | 0.0 | 2.54 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.01 Other | | 0.8904 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 751227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751227 -486.24565 -486.24565 -153.34121 870.06526 -626.9132 -703.17568 -486.24565 0 751300 -486.24695 -486.24695 12.991448 9.7944127 10.533163 18.646767 -486.24695 0 751400 -486.24697 -486.24697 -0.81998657 -0.36410742 -0.12318165 -1.9726706 -486.24697 0 751500 -486.24697 -486.24697 -0.62352979 0.27462956 -2.03743 -0.1077889 -486.24697 0 751600 -486.24697 -486.24697 0.044508166 0.41878391 0.07754197 -0.36280138 -486.24697 0 751700 -486.24697 -486.24697 0.010113113 0.029221849 -0.013184677 0.014302165 -486.24697 0 751800 -486.24697 -486.24697 0.0010014931 0.00035954202 0.001398974 0.0012459633 -486.24697 0 751900 -486.24697 -486.24697 6.650444e-06 1.3800525e-05 9.1351823e-06 -2.9843758e-06 -486.24697 0 752000 -486.24697 -486.24697 8.1285394e-07 -2.1566048e-06 3.5112155e-06 1.0839511e-06 -486.24697 0 752100 -486.24697 -486.24697 -1.6152437e-08 3.8247543e-08 -3.324949e-08 -5.3455363e-08 -486.24697 0 752149 -486.24697 -486.24697 -1.0428375e-08 -1.8617654e-08 1.3756894e-10 -1.280504e-08 -486.24697 0 Loop time of 17.9093 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.24565081 -486.246971655 -486.246971655 Force two-norm initial, final = 1.03698 1.89931e-11 Force max component initial, final = 0.691428 1.47887e-11 Final line search alpha, max atom move = 1 1.47887e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.444 | 16.444 | 16.444 | 0.0 | 91.82 Neigh | 0.32608 | 0.32608 | 0.32608 | 0.0 | 1.82 Comm | 0.35 | 0.35 | 0.35 | 0.0 | 1.95 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0020554 | 0.0020554 | 0.0020554 | 0.0 | 0.01 Other | | 0.7863 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 752149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752149 -486.31127 -486.31127 -141.74922 908.79818 -717.68666 -616.35916 -486.31127 0 752200 -486.31234 -486.31234 -7.9644084 0.2577119 -16.83929 -7.3116473 -486.31234 0 752300 -486.31237 -486.31237 -4.7607151 -11.52068 -2.8088637 0.047398777 -486.31237 0 752400 -486.31237 -486.31237 1.0057545 1.5340485 0.77998075 0.7032344 -486.31237 0 752500 -486.31237 -486.31237 0.024800276 -0.049633821 0.019250734 0.10478391 -486.31237 0 752582 -486.31237 -486.31237 -0.0046012809 -0.0086963792 -0.007783752 0.0026762884 -486.31237 0 Loop time of 8.67097 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.311272458 -486.31237127 -486.31237127 Force two-norm initial, final = 1.056 1.33556e-05 Force max component initial, final = 0.72214 6.9071e-06 Final line search alpha, max atom move = 1 6.9071e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5806 | 7.5806 | 7.5806 | 0.0 | 87.42 Neigh | 0.36259 | 0.36259 | 0.36259 | 0.0 | 4.18 Comm | 0.14064 | 0.14064 | 0.14064 | 0.0 | 1.62 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.01 Other | | 0.586 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 752582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752582 -486.3563 -486.3563 -94.704846 917.77514 -768.30083 -433.58885 -486.3563 0 752600 -486.35689 -486.35689 -12.720702 -37.33286 -17.103765 16.27452 -486.35689 0 752700 -486.35697 -486.35697 4.6779463 9.3078276 7.1648673 -2.438856 -486.35697 0 752800 -486.35697 -486.35697 3.3528833 7.6521549 2.5786608 -0.17216587 -486.35697 0 752900 -486.35698 -486.35698 0.32877205 1.0272383 0.25846307 -0.2993852 -486.35698 0 753000 -486.35698 -486.35698 1.0173287 0.58352838 1.3604077 1.1080499 -486.35698 0 753100 -486.35698 -486.35698 -0.010013877 0.050492203 0.012780428 -0.093314262 -486.35698 0 753200 -486.35698 -486.35698 -0.0083948799 -0.0015678597 -0.057622286 0.034005506 -486.35698 0 753300 -486.35698 -486.35698 -6.5841423e-05 1.7743268e-05 0.00017358081 -0.00038884835 -486.35698 0 753400 -486.35698 -486.35698 4.1573949e-07 4.3078276e-07 8.082626e-07 8.1731092e-09 -486.35698 0 753479 -486.35698 -486.35698 2.9911701e-09 4.7681969e-09 7.406619e-10 3.4646516e-09 -486.35698 0 Loop time of 17.5169 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.356303788 -486.356975675 -486.356975675 Force two-norm initial, final = 1.01826 6.16631e-12 Force max component initial, final = 0.72921 3.78688e-12 Final line search alpha, max atom move = 1 3.78688e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 87.87 Neigh | 0.39603 | 0.39603 | 0.39603 | 0.0 | 2.26 Comm | 0.38536 | 0.38536 | 0.38536 | 0.0 | 2.20 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.01 Other | | 1.342 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 753479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753479 -486.36911 -486.36911 7.9402169 862.4037 -762.73389 -75.849159 -486.36911 0 753500 -486.36937 -486.36937 -18.795641 -41.014157 -0.60311915 -14.769649 -486.36937 0 753600 -486.36938 -486.36938 -4.3026259 -1.8574046 -7.5878218 -3.4626513 -486.36938 0 753700 -486.36938 -486.36938 -1.1561664 -1.6590986 -0.039868354 -1.7695323 -486.36938 0 753800 -486.36938 -486.36938 0.08730309 -0.11673325 0.39077065 -0.012128129 -486.36938 0 753900 -486.36938 -486.36938 0.061215873 0.097795987 0.022880101 0.06297153 -486.36938 0 754000 -486.36938 -486.36938 -0.029388618 -0.04005309 -0.037963033 -0.01014973 -486.36938 0 754100 -486.36938 -486.36938 -0.0034287008 0.0036170127 0.0063655113 -0.020268626 -486.36938 0 754200 -486.36938 -486.36938 -0.0095565951 -0.012073026 -0.007053078 -0.0095436815 -486.36938 0 754300 -486.36938 -486.36938 2.0744388e-06 2.1146847e-06 2.3015451e-06 1.8070867e-06 -486.36938 0 754374 -486.36938 -486.36938 8.7587613e-09 7.9437235e-09 6.4362796e-09 1.1896281e-08 -486.36938 0 Loop time of 17.3127 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.369109628 -486.369377632 -486.369377632 Force two-norm initial, final = 0.917621 2.31485e-11 Force max component initial, final = 0.685177 9.45182e-12 Final line search alpha, max atom move = 1 9.45182e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.657 | 15.657 | 15.657 | 0.0 | 90.44 Neigh | 0.28977 | 0.28977 | 0.28977 | 0.0 | 1.67 Comm | 0.30525 | 0.30525 | 0.30525 | 0.0 | 1.76 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 1.058 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 754374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754374 -486.33962 -486.33962 86.57223 701.17607 -761.38402 319.92464 -486.33962 0 754400 -486.33999 -486.33999 -8.1940564 3.8790506 -6.1775994 -22.28362 -486.33999 0 754500 -486.34001 -486.34001 0.37342233 -0.56230592 -0.6815949 2.3641678 -486.34001 0 754600 -486.34001 -486.34001 -0.24649829 -0.21515385 -0.013690324 -0.51065069 -486.34001 0 754700 -486.34001 -486.34001 0.1036211 0.043311901 0.27414848 -0.0065970937 -486.34001 0 754800 -486.34001 -486.34001 0.0028961727 0.0050583922 0.0028168179 0.00081330794 -486.34001 0 754812 -486.34001 -486.34001 -0.00059803181 -0.00043692047 -0.0035616055 0.0022044306 -486.34001 0 Loop time of 8.61623 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 = -486.339616202 -486.340009848 -486.340009848 Force two-norm initial, final = 0.864879 3.3905e-06 Force max component initial, final = 0.604916 2.8307e-06 Final line search alpha, max atom move = 1 2.8307e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8032 | 7.8032 | 7.8032 | 0.0 | 90.56 Neigh | 0.20263 | 0.20263 | 0.20263 | 0.0 | 2.35 Comm | 0.23374 | 0.23374 | 0.23374 | 0.0 | 2.71 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.01 Other | | 0.3754 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 754812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754812 -486.26247 -486.26247 156.18548 482.62635 -750.63052 736.56062 -486.26247 0 754900 -486.26384 -486.26384 1.5958849 0.91217069 1.5439626 2.3315212 -486.26384 0 755000 -486.26384 -486.26384 1.2251144 2.664906 2.2139397 -1.2035025 -486.26384 0 755100 -486.26384 -486.26384 0.12097276 -0.59608191 2.1221847 -1.1631845 -486.26384 0 755200 -486.26384 -486.26384 -0.023358349 -0.039443658 -0.014429988 -0.0162014 -486.26384 0 755208 -486.26384 -486.26384 -0.00029527623 -0.00063298484 0.0001939175 -0.00044676134 -486.26384 0 Loop time of 7.93917 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.262470226 -486.263839398 -486.263839398 Force two-norm initial, final = 0.942097 6.30899e-06 Force max component initial, final = 0.5964 1.38502e-06 Final line search alpha, max atom move = 1 1.38502e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7485 | 6.7485 | 6.7485 | 0.0 | 85.00 Neigh | 0.42037 | 0.42037 | 0.42037 | 0.0 | 5.29 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 1.95 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.01 Other | | 0.6148 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 755208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755208 -486.13763 -486.13763 277.2772 271.99351 -674.90001 1234.7381 -486.13763 0 755300 -486.14097 -486.14097 29.943563 50.125444 54.030374 -14.325129 -486.14097 0 755400 -486.14099 -486.14099 1.212002 -0.27270693 2.5837213 1.3249918 -486.14099 0 755500 -486.14099 -486.14099 -0.050748603 0.014964988 -0.17972604 0.012515247 -486.14099 0 755600 -486.14099 -486.14099 -0.0063641369 -0.0032656496 -0.009436428 -0.0063903332 -486.14099 0 755700 -486.14099 -486.14099 -6.1283086e-06 -7.368406e-06 -4.3745995e-06 -6.6419203e-06 -486.14099 0 755763 -486.14099 -486.14099 5.8313304e-07 1.3580524e-07 1.1653959e-06 4.4819797e-07 -486.14099 0 Loop time of 11.1793 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.137631881 -486.140989475 -486.140989475 Force two-norm initial, final = 1.18688 1.44657e-09 Force max component initial, final = 0.981122 9.26379e-10 Final line search alpha, max atom move = 1 9.26379e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5594 | 9.5594 | 9.5594 | 0.0 | 85.51 Neigh | 0.69873 | 0.69873 | 0.69873 | 0.0 | 6.25 Comm | 0.28753 | 0.28753 | 0.28753 | 0.0 | 2.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.6322 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 755763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755763 -485.97152 -485.97152 371.59925 38.967435 -588.11245 1663.9428 -485.97152 0 755800 -485.97705 -485.97705 -19.697046 -42.691103 -44.619276 28.219242 -485.97705 0 755900 -485.97738 -485.97738 -5.8494366 -0.087166975 -14.821997 -2.6391453 -485.97738 0 756000 -485.97739 -485.97739 2.9185239 8.9241812 8.8959849 -9.0645944 -485.97739 0 756100 -485.9774 -485.9774 -0.10538954 0.17630108 -0.33848858 -0.15398113 -485.9774 0 756200 -485.9774 -485.9774 0.17669121 0.38484207 0.25372221 -0.10849064 -485.9774 0 756300 -485.9774 -485.9774 -0.00059289001 -0.0038189221 0.0002226099 0.0018176422 -485.9774 0 756369 -485.9774 -485.9774 -0.00018649594 0.00065047806 -0.0003318514 -0.0008781145 -485.9774 0 Loop time of 12.3222 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.971524326 -485.977395549 -485.977395549 Force two-norm initial, final = 1.47338 1.01593e-06 Force max component initial, final = 1.32237 6.97715e-07 Final line search alpha, max atom move = 1 6.97715e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.343 | 10.343 | 10.343 | 0.0 | 83.94 Neigh | 0.69365 | 0.69365 | 0.69365 | 0.0 | 5.63 Comm | 0.33112 | 0.33112 | 0.33112 | 0.0 | 2.69 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.18 Other | | 0.9326 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 100 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 : 756369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756369 -485.7749 -485.7749 437.66951 -209.13663 -494.54762 2016.6928 -485.7749 0 756400 -485.78273 -485.78273 -121.97114 -60.236201 -76.172603 -229.5046 -485.78273 0 756500 -485.7832 -485.7832 -0.095859154 -1.0690123 2.4225555 -1.6411207 -485.7832 0 756600 -485.78321 -485.78321 -4.0774063 -2.1789044 -4.1426193 -5.9106952 -485.78321 0 756700 -485.78321 -485.78321 -3.9702289 -2.1774006 -6.8967267 -2.8365594 -485.78321 0 756800 -485.78321 -485.78321 0.029186826 -0.55884395 0.10329331 0.54311112 -485.78321 0 756900 -485.78321 -485.78321 -0.0084787176 0.08267553 -0.07966593 -0.028445754 -485.78321 0 757000 -485.78321 -485.78321 -0.0018485746 -0.02013124 0.011606494 0.0029790222 -485.78321 0 757100 -485.78321 -485.78321 -4.5345244e-05 -4.1757824e-05 -4.4673613e-05 -4.9604294e-05 -485.78321 0 757169 -485.78321 -485.78321 -9.0688198e-08 -6.7443638e-08 -9.9327017e-08 -1.0529394e-07 -485.78321 0 Loop time of 15.8228 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.77490291 -485.783211468 -485.783211468 Force two-norm initial, final = 1.74493 1.6642e-10 Force max component initial, final = 1.60306 8.36786e-11 Final line search alpha, max atom move = 1 8.36786e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.675 | 13.675 | 13.675 | 0.0 | 86.42 Neigh | 0.68114 | 0.68114 | 0.68114 | 0.0 | 4.30 Comm | 0.36854 | 0.36854 | 0.36854 | 0.0 | 2.33 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.02218 | 0.02218 | 0.02218 | 0.0 | 0.14 Other | | 1.076 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 757169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757169 -485.55993 -485.55993 460.21026 -448.74968 -412.22427 2241.6047 -485.55993 0 757200 -485.56934 -485.56934 -136.35844 -78.789951 -128.02854 -202.25682 -485.56934 0 757300 -485.56994 -485.56994 11.486347 2.6002735 -8.7354719 40.59424 -485.56994 0 757400 -485.56994 -485.56994 1.6653649 -0.075710154 0.99437425 4.0774307 -485.56994 0 757500 -485.56994 -485.56994 2.1062886 4.9504764 2.1237602 -0.7553707 -485.56994 0 757600 -485.56994 -485.56994 0.053130498 -0.040106536 0.081475571 0.11802246 -485.56994 0 757700 -485.56994 -485.56994 0.0057690289 0.0022318254 0.0096241653 0.005451096 -485.56994 0 757800 -485.56994 -485.56994 0.00019827734 0.00037180019 0.0001562453 6.6786528e-05 -485.56994 0 757900 -485.56994 -485.56994 1.4824453e-08 -1.5734313e-06 1.2897055e-06 3.2819916e-07 -485.56994 0 758000 -485.56994 -485.56994 -7.5181086e-09 -2.1043765e-09 -5.8871326e-09 -1.4562817e-08 -485.56994 0 758091 -485.56994 -485.56994 -4.1644079e-09 -9.3432283e-09 -6.3697835e-09 3.219788e-09 -485.56994 0 Loop time of 18.0364 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 = -485.55992814 -485.569941913 -485.569941913 Force two-norm initial, final = 1.9417 9.61631e-12 Force max component initial, final = 1.78231 7.43256e-12 Final line search alpha, max atom move = 1 7.43256e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 88.24 Neigh | 0.57505 | 0.57505 | 0.57505 | 0.0 | 3.19 Comm | 0.52433 | 0.52433 | 0.52433 | 0.0 | 2.91 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.12 Other | | 0.9996 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 758091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758091 -485.33874 -485.33874 497.82351 -563.39574 -313.6151 2370.4814 -485.33874 0 758100 -485.34705 -485.34705 -96.800789 240.9947 -358.46824 -172.92883 -485.34705 0 758200 -485.3495 -485.3495 0.61827432 -6.1689159 0.21478161 7.8089573 -485.3495 0 758300 -485.3495 -485.3495 3.0696257 4.4737245 3.7241588 1.0109937 -485.3495 0 758400 -485.3495 -485.3495 -1.276432 -2.6685483 -0.72824273 -0.43250495 -485.3495 0 758500 -485.3495 -485.3495 0.031559849 3.0279748 -0.28271172 -2.6505836 -485.3495 0 758600 -485.3495 -485.3495 -0.14440172 -0.20193883 0.007379554 -0.23864587 -485.3495 0 758700 -485.3495 -485.3495 -0.1087952 -0.097284011 0.17224341 -0.40134501 -485.3495 0 758800 -485.3495 -485.3495 1.6268564e-05 -0.0014772343 0.0014715247 5.45153e-05 -485.3495 0 758900 -485.3495 -485.3495 4.5815553e-06 1.8713186e-05 6.7080452e-05 -7.2048972e-05 -485.3495 0 759000 -485.3495 -485.3495 -3.0230664e-07 -1.9585191e-07 -4.0421439e-07 -3.0685363e-07 -485.3495 0 759078 -485.3495 -485.3495 2.2649266e-09 1.1337615e-09 4.7220452e-09 9.3897292e-10 -485.3495 0 Loop time of 19.2392 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 = -485.338740261 -485.349503714 -485.349503714 Force two-norm initial, final = 2.05136 4.66482e-12 Force max component initial, final = 1.88533 3.75678e-12 Final line search alpha, max atom move = 1 3.75678e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.295 | 17.295 | 17.295 | 0.0 | 89.90 Neigh | 0.59013 | 0.59013 | 0.59013 | 0.0 | 3.07 Comm | 0.32541 | 0.32541 | 0.32541 | 0.0 | 1.69 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 0.01 Other | | 1.026 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 759078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759078 -485.12247 -485.12247 477.07204 -674.34105 -257.00825 2362.5654 -485.12247 0 759100 -485.13186 -485.13186 -215.42887 -392.24626 -331.11338 77.073035 -485.13186 0 759200 -485.13283 -485.13283 -33.29347 21.222514 -108.48414 -12.618783 -485.13283 0 759300 -485.13285 -485.13285 -0.49355472 2.5053579 -4.1326115 0.14658946 -485.13285 0 759400 -485.13285 -485.13285 0.94703927 1.2573977 0.074642207 1.5090779 -485.13285 0 759500 -485.13285 -485.13285 -0.048011759 -0.11870288 0.10837789 -0.13371029 -485.13285 0 759600 -485.13285 -485.13285 -0.010637163 -0.010457998 -0.0077207257 -0.013732766 -485.13285 0 759700 -485.13285 -485.13285 -0.0018711819 -0.005456663 -0.0015406619 0.0013837794 -485.13285 0 759800 -485.13285 -485.13285 -2.8318983e-05 -1.6522135e-05 -2.2391165e-05 -4.6043649e-05 -485.13285 0 759900 -485.13285 -485.13285 -2.9336836e-08 4.3483514e-09 3.3396878e-08 -1.2575574e-07 -485.13285 0 759972 -485.13285 -485.13285 4.9661936e-09 8.3295971e-09 -2.5402848e-08 3.1971831e-08 -485.13285 0 Loop time of 17.8379 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.122473555 -485.132853321 -485.132853321 Force two-norm initial, final = 2.06007 3.38886e-11 Force max component initial, final = 1.87965 2.54316e-11 Final line search alpha, max atom move = 1 2.54316e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.372 | 15.372 | 15.372 | 0.0 | 86.17 Neigh | 1.0618 | 1.0618 | 1.0618 | 0.0 | 5.95 Comm | 0.42825 | 0.42825 | 0.42825 | 0.0 | 2.40 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.01 Other | | 0.9737 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759972 -485.10661 -485.10661 48.491219 -14.869292 -111.64016 271.98311 -485.10661 0 760000 -485.10675 -485.10675 -5.2047752 2.3711379 -9.883806 -8.1016577 -485.10675 0 760100 -485.10676 -485.10676 0.35591356 -0.072283122 1.0735486 0.066475166 -485.10676 0 760200 -485.10676 -485.10676 0.086930706 -0.04621689 0.04571449 0.26129452 -485.10676 0 760275 -485.10676 -485.10676 -0.0088983523 -0.029286491 0.0038136634 -0.0012222288 -485.10676 0 Loop time of 5.97033 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.106612209 -485.10675647 -485.10675647 Force two-norm initial, final = 0.244983 2.41925e-05 Force max component initial, final = 0.216458 2.33085e-05 Final line search alpha, max atom move = 1 2.33085e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3868 | 5.3868 | 5.3868 | 0.0 | 90.23 Neigh | 0.19651 | 0.19651 | 0.19651 | 0.0 | 3.29 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 2.16 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.01 Other | | 0.2571 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 760275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760275 -484.89053 -484.89053 467.36068 -688.40103 -208.64498 2299.1281 -484.89053 0 760300 -484.89917 -484.89917 -27.451987 -22.281157 16.009937 -76.084741 -484.89917 0 760400 -484.89997 -484.89997 5.34816 29.658237 34.408 -48.021756 -484.89997 0 760500 -484.90003 -484.90003 2.2312755 2.4202253 1.7546075 2.5189938 -484.90003 0 760600 -484.90003 -484.90003 -1.371991 0.20154246 -3.1565811 -1.1609343 -484.90003 0 760700 -484.90003 -484.90003 -2.2312514 -1.7357068 -3.2728657 -1.6851817 -484.90003 0 760800 -484.90003 -484.90003 -0.47080252 -0.082600225 -0.56006812 -0.76973922 -484.90003 0 760900 -484.90003 -484.90003 -0.19353863 -0.18073858 -0.16618886 -0.23368845 -484.90003 0 761000 -484.90003 -484.90003 0.019977911 -0.055410026 0.098690255 0.016653505 -484.90003 0 761100 -484.90003 -484.90003 0.0001075271 4.9612704e-05 0.00017074991 0.00010221867 -484.90003 0 761200 -484.90003 -484.90003 -2.1438013e-07 3.7756372e-07 5.8786067e-07 -1.6085648e-06 -484.90003 0 761300 -484.90003 -484.90003 -1.0142567e-08 -4.7561721e-08 -9.7763195e-09 2.691034e-08 -484.90003 0 761400 -484.90003 -484.90003 -6.7996792e-09 3.7595806e-09 -7.9154354e-09 -1.6243183e-08 -484.90003 0 761404 -484.90003 -484.90003 -5.6484129e-10 1.5863573e-10 -5.6261364e-09 3.7729768e-09 -484.90003 0 Loop time of 22.8759 on 1 procs for 1129 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.890532295 -484.900030281 -484.900030281 Force two-norm initial, final = 2.00674 9.00272e-12 Force max component initial, final = 1.82983 4.47889e-12 Final line search alpha, max atom move = 1 4.47889e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.408 | 19.408 | 19.408 | 0.0 | 84.84 Neigh | 1.2501 | 1.2501 | 1.2501 | 0.0 | 5.46 Comm | 0.65469 | 0.65469 | 0.65469 | 0.0 | 2.86 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.10 Other | | 1.54 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761404 -484.70506 -484.70506 426.08353 -669.41576 -156.87893 2104.5453 -484.70506 0 761500 -484.71279 -484.71279 -40.377628 -31.05255 -33.198571 -56.881763 -484.71279 0 761600 -484.71285 -484.71285 -2.5827503 6.6398766 -0.023314707 -14.364813 -484.71285 0 761700 -484.71285 -484.71285 0.35718505 1.6012738 -1.5118214 0.98210276 -484.71285 0 761788 -484.71285 -484.71285 -0.087846591 -0.020739146 -0.15124316 -0.091557463 -484.71285 0 Loop time of 7.9462 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.705055132 -484.712851421 -484.712851421 Force two-norm initial, final = 1.84256 0.000142538 Force max component initial, final = 1.67549 0.000120438 Final line search alpha, max atom move = 1 0.000120438 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8234 | 6.8234 | 6.8234 | 0.0 | 85.87 Neigh | 0.52915 | 0.52915 | 0.52915 | 0.0 | 6.66 Comm | 0.24709 | 0.24709 | 0.24709 | 0.0 | 3.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.01 Other | | 0.3455 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 761788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761788 -484.54427 -484.54427 363.80988 -630.46962 -120.84187 1842.7411 -484.54427 0 761800 -484.54906 -484.54906 89.645655 -134.69693 589.47603 -185.84213 -484.54906 0 761900 -484.55017 -484.55017 -27.794139 -10.408195 -25.336106 -47.638117 -484.55017 0 762000 -484.55017 -484.55017 -2.2259429 -2.7257122 0.14636054 -4.098477 -484.55017 0 762100 -484.55017 -484.55017 -0.0455819 -0.18370396 -0.41144025 0.45839851 -484.55017 0 762200 -484.55017 -484.55017 -0.021762162 -0.036123584 0.055627577 -0.084790479 -484.55017 0 762300 -484.55017 -484.55017 -0.0017573043 0.0029360272 -0.0069449164 -0.0012630236 -484.55017 0 762400 -484.55017 -484.55017 -5.9774432e-05 -6.6210661e-05 -3.9162958e-05 -7.3949676e-05 -484.55017 0 762462 -484.55017 -484.55017 -6.2217959e-06 -1.3564896e-05 -1.5633563e-05 1.0533071e-05 -484.55017 0 Loop time of 13.3981 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.544269978 -484.550173589 -484.550173589 Force two-norm initial, final = 1.6223 1.85795e-08 Force max component initial, final = 1.4675 1.24526e-08 Final line search alpha, max atom move = 1 1.24526e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 85.78 Neigh | 0.47435 | 0.47435 | 0.47435 | 0.0 | 3.54 Comm | 0.37569 | 0.37569 | 0.37569 | 0.0 | 2.80 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.16 Other | | 1.033 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 762462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762462 -484.41145 -484.41145 304.6131 -534.60087 -86.981251 1535.4214 -484.41145 0 762500 -484.41529 -484.41529 128.79496 234.3563 89.586094 62.442474 -484.41529 0 762600 -484.41551 -484.41551 -11.952539 -21.123856 -14.808627 0.074867209 -484.41551 0 762700 -484.41551 -484.41551 -0.14565399 -1.3528659 0.22546912 0.69043483 -484.41551 0 762800 -484.41551 -484.41551 -0.40981531 0.17749691 -0.21586731 -1.1910755 -484.41551 0 762900 -484.41551 -484.41551 0.15789667 0.21788871 0.32957096 -0.073769646 -484.41551 0 763000 -484.41551 -484.41551 0.00017094862 -0.00048070581 0.00053316394 0.00046038772 -484.41551 0 763100 -484.41551 -484.41551 9.3022341e-06 3.4674314e-05 -1.8170601e-05 1.1402989e-05 -484.41551 0 763200 -484.41551 -484.41551 -9.2954385e-09 -1.3853964e-07 -2.2695028e-08 1.3334836e-07 -484.41551 0 763300 -484.41551 -484.41551 1.4181466e-08 1.2000452e-07 -2.87818e-08 -4.867832e-08 -484.41551 0 763324 -484.41551 -484.41551 1.5450264e-09 3.2403828e-09 8.7042704e-10 5.2426925e-10 -484.41551 0 Loop time of 17.0239 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 = -484.411453172 -484.415513798 -484.415513798 Force two-norm initial, final = 1.35295 4.75855e-12 Force max component initial, final = 1.22309 2.58219e-12 Final line search alpha, max atom move = 1 2.58219e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.891 | 14.891 | 14.891 | 0.0 | 87.47 Neigh | 0.49516 | 0.49516 | 0.49516 | 0.0 | 2.91 Comm | 0.46057 | 0.46057 | 0.46057 | 0.0 | 2.71 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.018251 | 0.018251 | 0.018251 | 0.0 | 0.11 Other | | 1.159 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 763324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763324 -484.30877 -484.30877 247.25928 -413.19465 -61.057249 1216.0297 -484.30877 0 763400 -484.31121 -484.31121 15.160897 27.825338 5.2629708 12.394382 -484.31121 0 763500 -484.31124 -484.31124 0.34451889 0.37002734 3.8329409 -3.1694116 -484.31124 0 763600 -484.31124 -484.31124 0.18644151 -0.089232006 0.59951151 0.049045025 -484.31124 0 763700 -484.31124 -484.31124 0.02679823 0.029267195 0.022726338 0.028401158 -484.31124 0 763800 -484.31124 -484.31124 0.00041508395 0.0012324065 -0.00016212833 0.00017497371 -484.31124 0 763900 -484.31124 -484.31124 4.0232764e-06 2.6589221e-06 5.4627159e-06 3.9481913e-06 -484.31124 0 763972 -484.31124 -484.31124 4.5300579e-09 2.0512027e-08 1.8391217e-08 -2.531307e-08 -484.31124 0 Loop time of 12.9432 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.308771447 -484.311239753 -484.311239753 Force two-norm initial, final = 1.06701 5.32299e-11 Force max component initial, final = 0.968888 2.01673e-11 Final line search alpha, max atom move = 1 2.01673e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 88.39 Neigh | 0.41003 | 0.41003 | 0.41003 | 0.0 | 3.17 Comm | 0.3529 | 0.3529 | 0.3529 | 0.0 | 2.73 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.17 Other | | 0.7171 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 763972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763972 -484.23769 -484.23769 177.68588 -281.23392 -37.693816 851.98537 -484.23769 0 764000 -484.23881 -484.23881 44.501142 -36.322636 26.024413 143.80165 -484.23881 0 764100 -484.23889 -484.23889 -1.2404082 -9.2794511 2.2295728 3.3286538 -484.23889 0 764200 -484.23889 -484.23889 -0.59766083 -1.9530099 -1.596559 1.7565864 -484.23889 0 764300 -484.23889 -484.23889 -0.47312953 -2.7802914 1.0667576 0.29414519 -484.23889 0 764400 -484.23889 -484.23889 -0.010530903 -0.0017526727 -0.075808691 0.045968655 -484.23889 0 764500 -484.23889 -484.23889 0.00026263346 0.015137517 -0.0012467894 -0.013102827 -484.23889 0 764598 -484.23889 -484.23889 0.00072921097 0.001301639 0.00033915239 0.00054684154 -484.23889 0 Loop time of 12.3467 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.237685694 -484.238892824 -484.238892824 Force two-norm initial, final = 0.74511 1.19012e-06 Force max component initial, final = 0.678955 1.0375e-06 Final line search alpha, max atom move = 1 1.0375e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 89.28 Neigh | 0.35783 | 0.35783 | 0.35783 | 0.0 | 2.90 Comm | 0.38262 | 0.38262 | 0.38262 | 0.0 | 3.10 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.5812 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764598 -484.19885 -484.19885 106.6959 -144.57503 -19.266257 483.92897 -484.19885 0 764600 -484.19889 -484.19889 82.848473 142.94381 113.1602 -7.5585871 -484.19889 0 764700 -484.19924 -484.19924 5.1600138 2.3162322 11.190703 1.9731064 -484.19924 0 764800 -484.19924 -484.19924 1.0236754 0.69031488 2.2498944 0.13081692 -484.19924 0 764900 -484.19924 -484.19924 -0.085999717 0.23701352 -0.089092958 -0.40591972 -484.19924 0 765000 -484.19924 -484.19924 -0.026001103 -0.035423669 -0.029562397 -0.013017243 -484.19924 0 765100 -484.19924 -484.19924 8.2598935e-05 -0.0012206368 0.00075451519 0.00071391843 -484.19924 0 765200 -484.19924 -484.19924 -2.1479834e-08 -1.0258774e-06 5.8120422e-07 3.8023366e-07 -484.19924 0 765230 -484.19924 -484.19924 1.2657364e-06 1.399963e-06 1.2585732e-06 1.1386729e-06 -484.19924 0 Loop time of 12.3203 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.198846434 -484.199239089 -484.199239089 Force two-norm initial, final = 0.41917 1.77516e-09 Force max component initial, final = 0.385699 1.11592e-09 Final line search alpha, max atom move = 1 1.11592e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 87.89 Neigh | 0.15016 | 0.15016 | 0.15016 | 0.0 | 1.22 Comm | 0.36856 | 0.36856 | 0.36856 | 0.0 | 2.99 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.9712 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765230 -484.19268 -484.19268 14.752823 -21.419764 -8.8663913 74.544626 -484.19268 0 765300 -484.19272 -484.19272 1.1654336 2.2792521 2.0009186 -0.78386985 -484.19272 0 765400 -484.19272 -484.19272 1.5693234 1.5091185 1.9841558 1.2146957 -484.19272 0 765500 -484.19272 -484.19272 0.20479741 1.0007795 -0.83696182 0.45057457 -484.19272 0 765600 -484.19272 -484.19272 -0.027136371 -0.8605444 0.8854127 -0.10627742 -484.19272 0 765700 -484.19272 -484.19272 0.0088522859 0.0041027255 0.0092748759 0.013179256 -484.19272 0 765800 -484.19272 -484.19272 0.0017217882 0.0016950326 0.0026781373 0.00079219456 -484.19272 0 765842 -484.19272 -484.19272 1.5665249e-05 -6.0766453e-06 -0.0006111182 0.00066419059 -484.19272 0 Loop time of 11.8123 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.192683949 -484.192717172 -484.192717172 Force two-norm initial, final = 0.0705059 9.02065e-07 Force max component initial, final = 0.0594179 5.2941e-07 Final line search alpha, max atom move = 1 5.2941e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 89.42 Neigh | 0.031695 | 0.031695 | 0.031695 | 0.0 | 0.27 Comm | 0.3852 | 0.3852 | 0.3852 | 0.0 | 3.26 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.01 Other | | 0.8315 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 765842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765842 -484.21911 -484.21911 -71.930636 107.3099 -0.45345973 -322.64835 -484.21911 0 765900 -484.21929 -484.21929 -25.839089 -40.425589 -40.632604 3.5409274 -484.21929 0 766000 -484.2193 -484.2193 -0.081206761 0.42125538 -0.51516338 -0.14971228 -484.2193 0 766100 -484.2193 -484.2193 0.054142168 0.87320074 0.67409952 -1.3848738 -484.2193 0 766200 -484.2193 -484.2193 -0.095433184 -0.13945328 -0.054585598 -0.092260671 -484.2193 0 766300 -484.2193 -484.2193 -0.01900763 0.012509293 -0.002685176 -0.066847008 -484.2193 0 766400 -484.2193 -484.2193 -1.6481506e-05 0.00020493218 0.00021390175 -0.00046827846 -484.2193 0 766500 -484.2193 -484.2193 -1.5389346e-05 4.9397493e-06 -2.1630269e-05 -2.9477517e-05 -484.2193 0 766600 -484.2193 -484.2193 -2.4770248e-07 -4.0708596e-07 -2.2003424e-08 -3.1401806e-07 -484.2193 0 766680 -484.2193 -484.2193 1.7212731e-09 2.4597165e-09 5.1458138e-09 -2.441711e-09 -484.2193 0 Loop time of 16.378 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.21911233 -484.219302848 -484.219302848 Force two-norm initial, final = 0.282344 1.07872e-11 Force max component initial, final = 0.257179 4.1015e-12 Final line search alpha, max atom move = 1 4.1015e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.781 | 14.781 | 14.781 | 0.0 | 90.25 Neigh | 0.25521 | 0.25521 | 0.25521 | 0.0 | 1.56 Comm | 0.25041 | 0.25041 | 0.25041 | 0.0 | 1.53 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.01 Other | | 1.089 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 766680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766680 -484.27785 -484.27785 -152.47025 233.50029 10.971515 -701.88257 -484.27785 0 766700 -484.27853 -484.27853 -6.4909951 -66.645028 59.48388 -12.311838 -484.27853 0 766800 -484.27866 -484.27866 3.4355613 -4.1895728 4.7369893 9.7592674 -484.27866 0 766900 -484.27867 -484.27867 -1.5685639 -0.92381665 -0.75226893 -3.029606 -484.27867 0 767000 -484.27867 -484.27867 -0.31959692 -0.094542742 -0.97246367 0.10821566 -484.27867 0 767100 -484.27867 -484.27867 0.15356746 0.11502913 0.51058072 -0.16490747 -484.27867 0 767200 -484.27867 -484.27867 0.006842556 0.024499794 -0.012953431 0.0089813057 -484.27867 0 767294 -484.27867 -484.27867 0.0065303901 0.011714203 0.0073034767 0.00057349052 -484.27867 0 Loop time of 12.1717 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.277847554 -484.278669405 -484.278669405 Force two-norm initial, final = 0.612851 1.22262e-05 Force max component initial, final = 0.55943 9.33507e-06 Final line search alpha, max atom move = 1 9.33507e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.712 | 10.712 | 10.712 | 0.0 | 88.00 Neigh | 0.38919 | 0.38919 | 0.38919 | 0.0 | 3.20 Comm | 0.34811 | 0.34811 | 0.34811 | 0.0 | 2.86 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.01 Other | | 0.7212 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 767294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767294 -484.36838 -484.36838 -218.39561 348.20797 37.992962 -1041.3878 -484.36838 0 767300 -484.36964 -484.36964 -71.509199 -104.96925 -178.83007 69.271726 -484.36964 0 767400 -484.37026 -484.37026 36.620439 -4.7977555 44.756834 69.902239 -484.37026 0 767500 -484.37027 -484.37027 -2.9556537 -7.2717516 0.08653724 -1.6817468 -484.37027 0 767600 -484.37028 -484.37028 0.84270732 -1.059812 -0.62097882 4.2089128 -484.37028 0 767700 -484.37028 -484.37028 0.080016007 0.11729966 0.045150817 0.077597543 -484.37028 0 767800 -484.37028 -484.37028 -0.051482307 -0.046746327 -0.059559419 -0.048141175 -484.37028 0 767900 -484.37028 -484.37028 0.0014060012 0.012020966 0.00036025519 -0.0081632174 -484.37028 0 768000 -484.37028 -484.37028 0.0018502288 0.0029531469 0.00042398634 0.0021735532 -484.37028 0 768084 -484.37028 -484.37028 3.0278686e-06 2.9919568e-06 2.9206363e-06 3.1710126e-06 -484.37028 0 Loop time of 15.8873 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.368382708 -484.370275793 -484.370275793 Force two-norm initial, final = 0.911399 4.25951e-09 Force max component initial, final = 0.829935 2.52726e-09 Final line search alpha, max atom move = 1 2.52726e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 86.55 Neigh | 0.70799 | 0.70799 | 0.70799 | 0.0 | 4.46 Comm | 0.37782 | 0.37782 | 0.37782 | 0.0 | 2.38 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.14 Other | | 1.028 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 87 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 : 768084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768084 -484.4898 -484.4898 -272.79034 456.31524 69.448628 -1344.1349 -484.4898 0 768100 -484.49243 -484.49243 -172.42159 -281.84911 59.41688 -294.83256 -484.49243 0 768200 -484.49303 -484.49303 -6.0818398 -5.091139 3.3544009 -16.508781 -484.49303 0 768300 -484.49307 -484.49307 -5.5555442 -2.6893917 -7.6316896 -6.3455513 -484.49307 0 768400 -484.49307 -484.49307 -1.0560915 -1.0187197 -0.63198237 -1.5175726 -484.49307 0 768500 -484.49307 -484.49307 0.0002200848 -0.00068245168 0.00058147799 0.0007612281 -484.49307 0 768600 -484.49307 -484.49307 2.6245929e-05 -0.0012553461 0.001033471 0.00030061286 -484.49307 0 768700 -484.49307 -484.49307 -7.7368068e-08 -8.6409635e-07 3.747108e-07 2.5728134e-07 -484.49307 0 768800 -484.49307 -484.49307 1.8532258e-07 4.8714738e-07 4.2333654e-07 -3.5451617e-07 -484.49307 0 768900 -484.49307 -484.49307 -4.5496237e-09 -9.1338701e-09 2.2331272e-09 -6.7481281e-09 -484.49307 0 768926 -484.49307 -484.49307 -4.571222e-09 -3.3771982e-09 -1.3361789e-08 3.025321e-09 -484.49307 0 Loop time of 17.042 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.48980303 -484.493072544 -484.493072544 Force two-norm initial, final = 1.18054 1.66605e-11 Force max component initial, final = 1.07103 1.06452e-11 Final line search alpha, max atom move = 1 1.06452e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 86.80 Neigh | 0.75715 | 0.75715 | 0.75715 | 0.0 | 4.44 Comm | 0.36367 | 0.36367 | 0.36367 | 0.0 | 2.13 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.01 Other | | 1.127 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 96 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 : 768926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768926 -484.64011 -484.64011 -337.12427 552.50995 87.85781 -1651.7406 -484.64011 0 769000 -484.64493 -484.64493 -18.071145 -34.515645 4.3238185 -24.021607 -484.64493 0 769100 -484.64508 -484.64508 -0.9125733 -4.7312561 -1.1094954 3.1030316 -484.64508 0 769200 -484.64508 -484.64508 -0.34731382 -0.16354594 -0.3601503 -0.51824522 -484.64508 0 769300 -484.64508 -484.64508 -0.0091750343 0.043102207 0.022651828 -0.093279138 -484.64508 0 769400 -484.64509 -484.64509 0.00070119109 0.0026351592 0.0023296428 -0.0028612287 -484.64509 0 769500 -484.64509 -484.64509 1.436952e-06 3.161178e-05 4.1053299e-05 -6.8354223e-05 -484.64509 0 769600 -484.64509 -484.64509 1.1091523e-06 3.9426208e-07 2.4455743e-06 4.8762045e-07 -484.64509 0 769700 -484.64509 -484.64509 -2.6896223e-07 -9.6584348e-07 -9.645595e-07 1.1235163e-06 -484.64509 0 769800 -484.64509 -484.64509 5.8592133e-09 1.1652438e-08 7.8174479e-09 -1.8922459e-09 -484.64509 0 769802 -484.64509 -484.64509 -3.147835e-08 -6.4410384e-08 -2.1221327e-08 -8.8033398e-09 -484.64509 0 Loop time of 17.494 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.640110578 -484.645085001 -484.645085001 Force two-norm initial, final = 1.44809 5.54299e-11 Force max component initial, final = 1.31586 5.12908e-11 Final line search alpha, max atom move = 1 5.12908e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 87.27 Neigh | 0.64945 | 0.64945 | 0.64945 | 0.0 | 3.71 Comm | 0.35147 | 0.35147 | 0.35147 | 0.0 | 2.01 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.13 Other | | 1.203 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 769802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769802 -484.81645 -484.81645 -376.49407 617.91474 130.21217 -1877.6091 -484.81645 0 769900 -484.82307 -484.82307 36.216175 98.98073 27.792586 -18.124792 -484.82307 0 770000 -484.82316 -484.82316 -1.4239279 -4.6471059 1.5618873 -1.1865651 -484.82316 0 770100 -484.82316 -484.82316 0.91152428 1.1604413 1.2563427 0.31778889 -484.82316 0 770200 -484.82316 -484.82316 0.046379569 0.15245926 -0.14825635 0.13493579 -484.82316 0 770300 -484.82316 -484.82316 0.014294033 0.02188455 0.0036824741 0.017315075 -484.82316 0 770400 -484.82316 -484.82316 1.0779932e-05 2.2988937e-05 -2.2459028e-05 3.1809886e-05 -484.82316 0 770500 -484.82316 -484.82316 3.6302319e-06 -2.1097409e-05 1.8005092e-05 1.3983013e-05 -484.82316 0 770600 -484.82316 -484.82316 -7.7760818e-10 -1.631026e-09 -3.5321978e-09 2.8303993e-09 -484.82316 0 770605 -484.82316 -484.82316 2.8532485e-08 1.2051564e-07 9.6361782e-09 -4.4554359e-08 -484.82316 0 Loop time of 16.2271 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.816446059 -484.82315786 -484.82315786 Force two-norm initial, final = 1.64722 1.02984e-10 Force max component initial, final = 1.49541 9.59374e-11 Final line search alpha, max atom move = 1 9.59374e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 85.38 Neigh | 0.91744 | 0.91744 | 0.91744 | 0.0 | 5.65 Comm | 0.48673 | 0.48673 | 0.48673 | 0.0 | 3.00 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.01 Other | | 0.9668 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 770605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770605 -485.01484 -485.01484 -426.43635 630.52793 171.32021 -2081.1572 -485.01484 0 770700 -485.02307 -485.02307 -0.35941417 -26.578566 16.271741 9.2285822 -485.02307 0 770800 -485.02326 -485.02326 9.0212213 13.656701 11.056787 2.3501761 -485.02326 0 770900 -485.02327 -485.02327 0.2993743 0.87807383 0.25741575 -0.23736668 -485.02327 0 771000 -485.02327 -485.02327 -0.11302192 0.23112678 0.31286885 -0.8830614 -485.02327 0 771100 -485.02327 -485.02327 -0.059158424 -0.073184856 -0.061578106 -0.042712309 -485.02327 0 771175 -485.02327 -485.02327 -0.00016575407 0.031257054 -0.0071731204 -0.024581196 -485.02327 0 Loop time of 12.1211 on 1 procs for 570 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 = -485.01484271 -485.023267236 -485.023267236 Force two-norm initial, final = 1.81499 5.51888e-05 Force max component initial, final = 1.65704 2.48738e-05 Final line search alpha, max atom move = 1 2.48738e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.124 | 10.124 | 10.124 | 0.0 | 83.52 Neigh | 0.76891 | 0.76891 | 0.76891 | 0.0 | 6.34 Comm | 0.3069 | 0.3069 | 0.3069 | 0.0 | 2.53 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.01 Other | | 0.92 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 116 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 : 771175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771175 -485.22997 -485.22997 -459.97288 623.12828 221.10509 -2224.152 -485.22997 0 771200 -485.23853 -485.23853 3.4560735 247.52628 108.22097 -345.37903 -485.23853 0 771300 -485.23979 -485.23979 -36.023813 -87.65764 -35.973118 15.559318 -485.23979 0 771400 -485.23982 -485.23982 -1.4075191 -2.2793838 3.0935568 -5.0367303 -485.23982 0 771500 -485.23982 -485.23982 -0.96320227 -1.6060911 -0.43195395 -0.85156175 -485.23982 0 771600 -485.23982 -485.23982 0.0018298516 0.015924206 0.030464211 -0.040898862 -485.23982 0 771700 -485.23982 -485.23982 0.0088588443 0.007467333 0.01582051 0.0032886903 -485.23982 0 771726 -485.23982 -485.23982 0.00052864817 0.00040701459 0.00026045222 0.00091847769 -485.23982 0 Loop time of 11.7651 on 1 procs for 551 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 = -485.229972802 -485.239818612 -485.239818612 Force two-norm initial, final = 1.93133 1.35554e-06 Force max component initial, final = 1.77033 7.31205e-07 Final line search alpha, max atom move = 1 7.31205e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 85.49 Neigh | 0.71335 | 0.71335 | 0.71335 | 0.0 | 6.06 Comm | 0.37269 | 0.37269 | 0.37269 | 0.0 | 3.17 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.017555 | 0.017555 | 0.017555 | 0.0 | 0.15 Other | | 0.6033 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 771726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771726 -485.45479 -485.45479 -478.66228 534.27019 285.91739 -2256.1744 -485.45479 0 771800 -485.46508 -485.46508 6.180074 -6.466491 32.465132 -7.4584188 -485.46508 0 771900 -485.46525 -485.46525 -1.9167926 -18.669237 -5.6360081 18.554867 -485.46525 0 772000 -485.46526 -485.46526 -3.0274314 -2.7771358 -4.7517753 -1.553383 -485.46526 0 772100 -485.46526 -485.46526 0.17024239 -1.0977981 0.27080456 1.3377207 -485.46526 0 772200 -485.46526 -485.46526 -0.10006183 -0.2156962 -0.12191144 0.037422156 -485.46526 0 772300 -485.46526 -485.46526 -0.0039739088 0.058214948 -0.1233895 0.053252827 -485.46526 0 772400 -485.46526 -485.46526 -0.0098431847 -0.013286999 -0.0067834596 -0.0094590951 -485.46526 0 772500 -485.46526 -485.46526 1.5899674e-07 2.3447989e-06 -2.9085897e-06 1.040781e-06 -485.46526 0 772600 -485.46526 -485.46526 -1.3293257e-08 -8.5840781e-09 -3.88246e-08 7.5289053e-09 -485.46526 0 772700 -485.46526 -485.46526 -3.3355773e-09 -2.8030301e-09 -1.6251619e-09 -5.57854e-09 -485.46526 0 772727 -485.46526 -485.46526 -4.0510396e-10 -1.1918347e-09 -8.746375e-10 8.5116034e-10 -485.46526 0 Loop time of 20.5257 on 1 procs for 1001 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 = -485.454786881 -485.465259767 -485.465259767 Force two-norm initial, final = 1.94812 2.75113e-12 Force max component initial, final = 1.79521 9.47793e-13 Final line search alpha, max atom move = 1 9.47793e-13 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.903 | 17.903 | 17.903 | 0.0 | 87.22 Neigh | 0.6522 | 0.6522 | 0.6522 | 0.0 | 3.18 Comm | 0.41948 | 0.41948 | 0.41948 | 0.0 | 2.04 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0022736 | 0.0022736 | 0.0022736 | 0.0 | 0.01 Other | | 1.548 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 772727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772727 -485.67911 -485.67911 -455.77973 454.94602 368.04684 -2190.3321 -485.67911 0 772800 -485.68907 -485.68907 -119.94838 -77.402165 -111.59874 -170.84424 -485.68907 0 772900 -485.68934 -485.68934 1.1093248 -1.3233475 3.2274251 1.4238968 -485.68934 0 773000 -485.68934 -485.68934 1.6921701 2.1970458 -1.0968413 3.9763057 -485.68934 0 773100 -485.68934 -485.68934 0.24614347 0.13709436 0.3299029 0.27143314 -485.68934 0 773200 -485.68934 -485.68934 0.0033507173 -0.014037125 0.00019789926 0.023891377 -485.68934 0 773300 -485.68934 -485.68934 0.0037620373 0.0038055451 0.0026502656 0.0048303011 -485.68934 0 773400 -485.68934 -485.68934 4.3397994e-05 -8.1091095e-05 -0.00019117054 0.00040245561 -485.68934 0 773500 -485.68934 -485.68934 1.1845596e-07 9.211498e-08 1.6074605e-07 1.0250686e-07 -485.68934 0 773525 -485.68934 -485.68934 -1.2591954e-08 -3.4001278e-08 -1.7501114e-08 1.3726529e-08 -485.68934 0 Loop time of 16.298 on 1 procs for 798 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 = -485.679105328 -485.689342566 -485.689342566 Force two-norm initial, final = 1.89279 3.35206e-11 Force max component initial, final = 1.74224 2.70311e-11 Final line search alpha, max atom move = 1 2.70311e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 88.00 Neigh | 0.719 | 0.719 | 0.719 | 0.0 | 4.41 Comm | 0.2892 | 0.2892 | 0.2892 | 0.0 | 1.77 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.01 Other | | 0.9452 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 773525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773525 -485.8911 -485.8911 -441.47552 280.57398 452.13099 -2057.1315 -485.8911 0 773600 -485.9 -485.9 -53.825817 -63.245758 -36.362738 -61.868956 -485.9 0 773700 -485.90025 -485.90025 6.5434601 18.058007 -25.402679 26.975052 -485.90025 0 773800 -485.90026 -485.90026 -3.7239423 -4.78456 0.52527721 -6.912544 -485.90026 0 773900 -485.90026 -485.90026 -0.029522937 0.07162504 0.025282938 -0.18547679 -485.90026 0 774000 -485.90026 -485.90026 -0.11080091 -0.13250003 -0.21403669 0.01413398 -485.90026 0 774100 -485.90026 -485.90026 -5.9837453e-06 4.5410235e-05 -6.5903088e-05 2.5416173e-06 -485.90026 0 774200 -485.90026 -485.90026 -4.9065639e-08 -3.8501734e-07 4.6839568e-07 -2.3057526e-07 -485.90026 0 774300 -485.90026 -485.90026 2.2702952e-07 8.6743819e-08 4.0313284e-07 1.912119e-07 -485.90026 0 774350 -485.90026 -485.90026 -6.4420457e-09 -1.8499111e-08 -3.110394e-08 3.0276913e-08 -485.90026 0 Loop time of 16.8138 on 1 procs for 825 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 = -485.891098466 -485.90026094 -485.90026094 Force two-norm initial, final = 1.77391 3.92078e-11 Force max component initial, final = 1.63578 2.47242e-11 Final line search alpha, max atom move = 1 2.47242e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.003 | 14.003 | 14.003 | 0.0 | 83.28 Neigh | 1.1916 | 1.1916 | 1.1916 | 0.0 | 7.09 Comm | 0.42436 | 0.42436 | 0.42436 | 0.0 | 2.52 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.13 Other | | 1.172 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 141 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774350 -486.07874 -486.07874 -384.25802 82.233509 549.89847 -1784.906 -486.07874 0 774400 -486.08543 -486.08543 -35.303578 -62.308787 51.480086 -95.082035 -486.08543 0 774500 -486.08587 -486.08587 2.2970625 24.470789 0.55396375 -18.133565 -486.08587 0 774600 -486.08587 -486.08587 -0.42304776 -1.3090947 -2.8048827 2.8448341 -486.08587 0 774700 -486.08587 -486.08587 -0.76253802 -0.30824218 -2.7690417 0.78966986 -486.08587 0 774800 -486.08587 -486.08587 0.24141473 0.85053996 -0.7867554 0.66045963 -486.08587 0 774900 -486.08587 -486.08587 -0.080815051 -0.047475814 -0.1201412 -0.074828142 -486.08587 0 775000 -486.08587 -486.08587 -0.0019462181 -0.0041661499 -0.0017060847 3.3580411e-05 -486.08587 0 775092 -486.08587 -486.08587 -0.00035701833 -0.0029521375 0.0022017563 -0.00032067378 -486.08587 0 Loop time of 15.1079 on 1 procs for 742 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 = -486.0787392 -486.085873864 -486.085873864 Force two-norm initial, final = 1.56038 3.19075e-06 Force max component initial, final = 1.41891 2.34604e-06 Final line search alpha, max atom move = 1 2.34604e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.986 | 12.986 | 12.986 | 0.0 | 85.96 Neigh | 0.68341 | 0.68341 | 0.68341 | 0.0 | 4.52 Comm | 0.51374 | 0.51374 | 0.51374 | 0.0 | 3.40 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.14 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.01 Other | | 0.9021 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 775092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775092 -486.23053 -486.23053 -319.10588 -168.48365 646.27271 -1435.1067 -486.23053 0 775100 -486.23363 -486.23363 -50.048164 190.90008 118.08525 -459.12982 -486.23363 0 775200 -486.23522 -486.23522 -7.6317617 -27.09429 -0.57061651 4.7696211 -486.23522 0 775300 -486.23523 -486.23523 -1.1784972 -1.7152596 -1.6139626 -0.20626936 -486.23523 0 775400 -486.23523 -486.23523 -0.19673187 0.40159647 -0.62139849 -0.37039357 -486.23523 0 775500 -486.23523 -486.23523 -0.0016849491 -0.047200571 -0.11309192 0.15523764 -486.23523 0 775600 -486.23523 -486.23523 0.0019786224 0.00125752 0.0013224844 0.0033558628 -486.23523 0 775700 -486.23523 -486.23523 3.4102298e-06 1.6012016e-05 6.3158971e-06 -1.2097223e-05 -486.23523 0 775758 -486.23523 -486.23523 1.3071874e-07 -9.8170058e-07 -2.858412e-06 4.2322688e-06 -486.23523 0 Loop time of 13.4696 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 = -486.230527713 -486.235232076 -486.235232076 Force two-norm initial, final = 1.31528 4.16445e-09 Force max component initial, final = 1.14057 3.3643e-09 Final line search alpha, max atom move = 1 3.3643e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.774 | 11.774 | 11.774 | 0.0 | 87.41 Neigh | 0.4627 | 0.4627 | 0.4627 | 0.0 | 3.44 Comm | 0.27337 | 0.27337 | 0.27337 | 0.0 | 2.03 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.01 Other | | 0.9582 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 775758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775758 -486.33788 -486.33788 -222.30891 -396.6624 733.72073 -1003.9851 -486.33788 0 775800 -486.3401 -486.3401 27.481384 59.200673 -33.037793 56.281271 -486.3401 0 775900 -486.34029 -486.34029 9.5409642 1.2748064 20.466832 6.8812541 -486.34029 0 776000 -486.3403 -486.3403 0.11000235 -0.29991142 1.1078641 -0.4779456 -486.3403 0 776100 -486.3403 -486.3403 -0.022292553 0.17789302 -0.12549141 -0.11927927 -486.3403 0 776200 -486.3403 -486.3403 -2.5459946e-05 -3.084251e-05 -2.1881971e-05 -2.3655356e-05 -486.3403 0 776300 -486.3403 -486.3403 -1.9981759e-09 -3.5997737e-08 -3.4548485e-08 6.4551694e-08 -486.3403 0 776400 -486.3403 -486.3403 -1.0213282e-08 -1.0673671e-08 -2.274831e-08 2.7821356e-09 -486.3403 0 776422 -486.3403 -486.3403 9.6652285e-09 -3.7581635e-09 4.389477e-09 2.8364372e-08 -486.3403 0 Loop time of 13.5697 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.337875923 -486.340297658 -486.340297658 Force two-norm initial, final = 1.07215 2.33667e-11 Force max component initial, final = 0.797777 2.2542e-11 Final line search alpha, max atom move = 1 2.2542e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 85.78 Neigh | 0.72816 | 0.72816 | 0.72816 | 0.0 | 5.37 Comm | 0.36847 | 0.36847 | 0.36847 | 0.0 | 2.72 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.01 Other | | 0.8313 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 84 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 : 776422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776422 -486.3971 -486.3971 -98.538172 -574.4963 809.54787 -530.66609 -486.3971 0 776500 -486.39794 -486.39794 1.5195793 5.1961225 -3.6485375 3.0111528 -486.39794 0 776600 -486.39795 -486.39795 -0.28366086 -4.3857552 0.45088718 3.0838854 -486.39795 0 776700 -486.39795 -486.39795 -0.0099770032 -0.1217739 -0.11270639 0.20454929 -486.39795 0 776800 -486.39795 -486.39795 -0.00017934292 0.0054341483 -0.00020817786 -0.0057639992 -486.39795 0 776835 -486.39795 -486.39795 2.7056153e-05 -0.00030306164 -0.00021306062 0.00059729072 -486.39795 0 Loop time of 8.4331 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.39709913 -486.397948022 -486.397948022 Force two-norm initial, final = 0.906839 1.48425e-06 Force max component initial, final = 0.643194 4.74598e-07 Final line search alpha, max atom move = 1 4.74598e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3432 | 7.3432 | 7.3432 | 0.0 | 87.08 Neigh | 0.27746 | 0.27746 | 0.27746 | 0.0 | 3.29 Comm | 0.33292 | 0.33292 | 0.33292 | 0.0 | 3.95 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.4785 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 776835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776835 -486.41017 -486.41017 -26.058592 -811.52149 847.01652 -113.67081 -486.41017 0 776900 -486.41045 -486.41045 10.060221 18.164213 3.7645607 8.2518883 -486.41045 0 777000 -486.41045 -486.41045 -2.0667295 -6.6772138 0.20384989 0.27317557 -486.41045 0 777100 -486.41045 -486.41045 0.17744576 -2.1401043 0.14303381 2.5294078 -486.41045 0 777200 -486.41045 -486.41045 0.040038347 -0.16936717 0.1208836 0.16859861 -486.41045 0 777300 -486.41045 -486.41045 -0.018827685 -0.035777622 0.0040798298 -0.024785261 -486.41045 0 777400 -486.41045 -486.41045 -1.249767e-05 -0.00011303615 -7.5366879e-05 0.00015091002 -486.41045 0 777500 -486.41045 -486.41045 -3.6397014e-07 -1.0291236e-07 -2.3284947e-07 -7.5614859e-07 -486.41045 0 777600 -486.41045 -486.41045 -7.9920502e-08 -6.7467062e-07 2.6954618e-07 1.6536294e-07 -486.41045 0 777700 -486.41045 -486.41045 1.386751e-08 2.3153659e-08 7.1097437e-09 1.1339127e-08 -486.41045 0 777771 -486.41045 -486.41045 -4.390361e-09 -4.6074039e-09 -1.6396408e-08 7.832729e-09 -486.41045 0 Loop time of 18.3084 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.410165024 -486.410449936 -486.410449936 Force two-norm initial, final = 0.937333 1.5179e-11 Force max component initial, final = 0.672927 1.30217e-11 Final line search alpha, max atom move = 1 1.30217e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 89.49 Neigh | 0.33249 | 0.33249 | 0.33249 | 0.0 | 1.82 Comm | 0.42899 | 0.42899 | 0.42899 | 0.0 | 2.34 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.01 Other | | 1.161 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 777771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777771 -486.38475 -486.38475 37.117776 -941.37269 817.06212 235.6639 -486.38475 0 777800 -486.38513 -486.38513 2.8124785 -11.818407 27.027137 -6.7712945 -486.38513 0 777900 -486.38514 -486.38514 4.9623793 -0.51954594 3.5870359 11.819648 -486.38514 0 778000 -486.38514 -486.38514 -1.0014595 -0.37259083 -3.1419091 0.51012133 -486.38514 0 778100 -486.38514 -486.38514 0.14948773 0.89575451 -0.39969937 -0.04759195 -486.38514 0 778200 -486.38514 -486.38514 -0.053308585 -0.058317547 -0.05706939 -0.044538818 -486.38514 0 778300 -486.38514 -486.38514 -0.00037836734 -0.00033823279 -0.00096015685 0.00016328764 -486.38514 0 778352 -486.38514 -486.38514 0.00062941432 0.00082368543 -0.00073003455 0.0017945921 -486.38514 0 Loop time of 11.5795 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.384746771 -486.385144391 -486.385144391 Force two-norm initial, final = 1.01027 1.67735e-06 Force max component initial, final = 0.747879 1.42566e-06 Final line search alpha, max atom move = 1 1.42566e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.08 | 10.08 | 10.08 | 0.0 | 87.05 Neigh | 0.33972 | 0.33972 | 0.33972 | 0.0 | 2.93 Comm | 0.53355 | 0.53355 | 0.53355 | 0.0 | 4.61 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.6242 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 778352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778352 -486.33201 -486.33201 94.86821 -988.44855 778.46378 494.58939 -486.33201 0 778400 -486.3328 -486.3328 4.9982041 3.280281 5.9136129 5.8007184 -486.3328 0 778500 -486.33282 -486.33282 -0.50013866 -2.6137095 -0.1423328 1.2556263 -486.33282 0 778600 -486.33282 -486.33282 0.26549319 0.025212957 0.78324722 -0.011980601 -486.33282 0 778700 -486.33282 -486.33282 0.0020226897 -0.0037318443 0.0055462226 0.0042536908 -486.33282 0 778800 -486.33282 -486.33282 -1.1505533e-06 -7.1767563e-06 -1.2168721e-05 1.5893818e-05 -486.33282 0 778858 -486.33282 -486.33282 -5.6611922e-08 -1.8772628e-07 -5.0552631e-08 6.844315e-08 -486.33282 0 Loop time of 10.0475 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.332011611 -486.332823356 -486.332823356 Force two-norm initial, final = 1.08285 2.77964e-10 Force max component initial, final = 0.785294 1.4921e-10 Final line search alpha, max atom move = 1 1.4921e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8879 | 8.8879 | 8.8879 | 0.0 | 88.46 Neigh | 0.1671 | 0.1671 | 0.1671 | 0.0 | 1.66 Comm | 0.36634 | 0.36634 | 0.36634 | 0.0 | 3.65 Output | 0.0206 | 0.0206 | 0.0206 | 0.0 | 0.21 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.6045 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 778858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778858 -486.26397 -486.26397 153.23031 -940.61071 746.95286 653.34876 -486.26397 0 778900 -486.26508 -486.26508 6.9086828 -44.625983 49.004724 16.347307 -486.26508 0 779000 -486.26514 -486.26514 2.4498942 -0.13588875 3.5441749 3.9413965 -486.26514 0 779100 -486.26514 -486.26514 -0.15812587 -1.2649976 1.6821829 -0.89156287 -486.26514 0 779200 -486.26514 -486.26514 0.28692237 0.95135347 0.58427199 -0.67485835 -486.26514 0 779300 -486.26514 -486.26514 -0.037039205 -0.12381865 -0.0062700794 0.018971117 -486.26514 0 779400 -486.26514 -486.26514 -0.00051156932 0.0058434884 -0.0033864405 -0.0039917558 -486.26514 0 779500 -486.26514 -486.26514 -2.3662209e-06 -3.1142362e-05 6.7213304e-05 -4.3169604e-05 -486.26514 0 779523 -486.26514 -486.26514 0.00028244015 0.00041763701 0.00020406507 0.00022561837 -486.26514 0 Loop time of 13.3782 on 1 procs for 665 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 = -486.263974614 -486.265140888 -486.265140888 Force two-norm initial, final = 1.10091 4.12735e-07 Force max component initial, final = 0.747326 3.31969e-07 Final line search alpha, max atom move = 1 3.31969e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 88.41 Neigh | 0.47179 | 0.47179 | 0.47179 | 0.0 | 3.53 Comm | 0.33637 | 0.33637 | 0.33637 | 0.0 | 2.51 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.7407 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 779523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779523 -486.19203 -486.19203 155.06321 -867.01751 638.09011 694.11705 -486.19203 0 779600 -486.19324 -486.19324 -4.4264278 -23.293312 15.221384 -5.2073557 -486.19324 0 779700 -486.19324 -486.19324 -2.5527015 -2.5877599 -2.1607571 -2.9095876 -486.19324 0 779800 -486.19324 -486.19324 -0.026459893 0.08466327 -0.1965981 0.032555156 -486.19324 0 779900 -486.19324 -486.19324 0.0080569888 0.010451884 0.0067573767 0.006961706 -486.19324 0 780000 -486.19324 -486.19324 0.0011127115 0.0011220511 0.0010286131 0.0011874702 -486.19324 0 780100 -486.19324 -486.19324 6.8797725e-06 7.5149872e-06 6.6953783e-06 6.4289522e-06 -486.19324 0 780117 -486.19324 -486.19324 1.1487826e-06 6.6025854e-07 6.0973598e-07 2.1763532e-06 -486.19324 0 Loop time of 11.8348 on 1 procs for 594 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 = -486.192029044 -486.193244346 -486.193244346 Force two-norm initial, final = 1.03515 2.12599e-09 Force max component initial, final = 0.688918 1.72913e-09 Final line search alpha, max atom move = 1 1.72913e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 88.92 Neigh | 0.28241 | 0.28241 | 0.28241 | 0.0 | 2.39 Comm | 0.35884 | 0.35884 | 0.35884 | 0.0 | 3.03 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.01 Other | | 0.6679 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 780117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780117 -486.12548 -486.12548 169.27748 -702.43302 523.13674 687.12873 -486.12548 0 780200 -486.12651 -486.12651 -19.132681 -10.185657 -29.464809 -17.747578 -486.12651 0 780300 -486.12652 -486.12652 1.7537539 -1.6313396 4.4567066 2.4358948 -486.12652 0 780400 -486.12653 -486.12653 0.12991444 0.039276167 0.57026829 -0.21980113 -486.12653 0 780500 -486.12653 -486.12653 0.004924533 0.0027242517 0.0057779875 0.0062713597 -486.12653 0 780600 -486.12653 -486.12653 2.7083285e-07 1.9584513e-07 -1.9422767e-06 2.5589301e-06 -486.12653 0 780699 -486.12653 -486.12653 5.2706346e-09 2.0540508e-09 4.3134679e-09 9.4443851e-09 -486.12653 0 Loop time of 11.5792 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.125475948 -486.126525067 -486.126525067 Force two-norm initial, final = 0.90202 1.52451e-11 Force max component initial, final = 0.55819 7.5044e-12 Final line search alpha, max atom move = 1 7.5044e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 87.92 Neigh | 0.29622 | 0.29622 | 0.29622 | 0.0 | 2.56 Comm | 0.38267 | 0.38267 | 0.38267 | 0.0 | 3.30 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.01 Other | | 0.7184 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 780699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780699 -486.07171 -486.07171 126.13463 -548.35913 394.62802 532.13499 -486.07171 0 780700 -486.07182 -486.07182 -128.74579 -143.40107 -28.761682 -214.07464 -486.07182 0 780800 -486.07238 -486.07238 1.4706764 2.1596927 1.2759274 0.97640909 -486.07238 0 780900 -486.07238 -486.07238 0.29352244 -0.22761977 1.2793448 -0.17115777 -486.07238 0 781000 -486.07238 -486.07238 0.0029850375 -0.0067185522 -0.012306265 0.02797993 -486.07238 0 781100 -486.07238 -486.07238 -1.1892259e-05 0.00025267638 -0.00029201619 3.6630403e-06 -486.07238 0 781200 -486.07238 -486.07238 1.3127601e-08 3.1062899e-08 1.3586736e-07 -1.2754746e-07 -486.07238 0 781300 -486.07238 -486.07238 -2.5279845e-09 1.8502554e-08 -1.790584e-08 -8.1806676e-09 -486.07238 0 781353 -486.07238 -486.07238 8.1651815e-10 -8.2435742e-09 2.6664198e-09 8.0267089e-09 -486.07238 0 Loop time of 12.8282 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 = -486.07171371 -486.072383824 -486.072383824 Force two-norm initial, final = 0.698096 1.36874e-11 Force max component initial, final = 0.435796 6.55315e-12 Final line search alpha, max atom move = 1 6.55315e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 89.13 Neigh | 0.21097 | 0.21097 | 0.21097 | 0.0 | 1.64 Comm | 0.4603 | 0.4603 | 0.4603 | 0.0 | 3.59 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.16 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.01 Other | | 0.701 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 781353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781353 -486.03553 -486.03553 76.416799 -359.77663 241.84364 347.18338 -486.03553 0 781400 -486.03581 -486.03581 -2.4516341 -22.923948 3.0205393 12.548507 -486.03581 0 781500 -486.03583 -486.03583 0.58023929 -0.7979586 0.68798785 1.8506886 -486.03583 0 781600 -486.03583 -486.03583 0.38361136 0.24442506 0.65582027 0.25058875 -486.03583 0 781700 -486.03583 -486.03583 0.0026388325 0.058367122 -0.010739591 -0.039711033 -486.03583 0 781800 -486.03583 -486.03583 3.2301448e-05 4.1763916e-05 1.5875034e-05 3.9265395e-05 -486.03583 0 781900 -486.03583 -486.03583 5.7677346e-08 -2.6133807e-07 3.788467e-07 5.5523406e-08 -486.03583 0 781957 -486.03583 -486.03583 -3.1237963e-08 -1.8825299e-08 -4.7518022e-08 -2.7370566e-08 -486.03583 0 Loop time of 11.8816 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 = -486.035531457 -486.03582675 -486.03582675 Force two-norm initial, final = 0.451669 6.41183e-11 Force max component initial, final = 0.285946 3.77654e-11 Final line search alpha, max atom move = 1 3.77654e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 88.49 Neigh | 0.3041 | 0.3041 | 0.3041 | 0.0 | 2.56 Comm | 0.34226 | 0.34226 | 0.34226 | 0.0 | 2.88 Output | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.14 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.01 Other | | 0.7031 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 781957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781957 -486.01985 -486.01985 20.354972 -156.78059 78.747102 139.09841 -486.01985 0 782000 -486.01991 -486.01991 1.7583028 2.4081572 -1.238121 4.1048723 -486.01991 0 782100 -486.01991 -486.01991 0.11626959 -0.26771981 0.039514922 0.57701365 -486.01991 0 782200 -486.01991 -486.01991 0.020535755 0.07426089 -0.072397469 0.059743844 -486.01991 0 782212 -486.01991 -486.01991 0.0049870842 -0.016007908 0.018255812 0.012713348 -486.01991 0 Loop time of 5.16483 on 1 procs for 255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.019853027 -486.019909959 -486.019909959 Force two-norm initial, final = 0.182987 2.58189e-05 Force max component initial, final = 0.124613 1.451e-05 Final line search alpha, max atom move = 1 1.451e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6548 | 4.6548 | 4.6548 | 0.0 | 90.12 Neigh | 0.22921 | 0.22921 | 0.22921 | 0.0 | 4.44 Comm | 0.084714 | 0.084714 | 0.084714 | 0.0 | 1.64 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.01 Other | | 0.1954 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 782212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782212 -486.02598 -486.02598 -18.232969 72.75865 -60.254749 -67.202809 -486.02598 0 782300 -486.02599 -486.02599 2.0449071 3.0478092 3.4436188 -0.35670671 -486.02599 0 782400 -486.02599 -486.02599 0.049318471 0.25866689 -0.35169465 0.24098317 -486.02599 0 782500 -486.02599 -486.02599 0.0099051906 0.43926865 -0.34482267 -0.064730407 -486.02599 0 782600 -486.02599 -486.02599 8.6203041e-05 0.0041743131 -0.0048930966 0.00097739264 -486.02599 0 782700 -486.02599 -486.02599 2.7076007e-07 -1.8367523e-06 3.446573e-06 -7.975404e-07 -486.02599 0 782754 -486.02599 -486.02599 -1.0986752e-06 -9.4813069e-07 -8.9497088e-07 -1.452924e-06 -486.02599 0 Loop time of 10.5551 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 = -486.025975308 -486.025991607 -486.025991607 Force two-norm initial, final = 0.0950848 2.2175e-09 Force max component initial, final = 0.0578312 1.15484e-09 Final line search alpha, max atom move = 1 1.15484e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4286 | 9.4286 | 9.4286 | 0.0 | 89.33 Neigh | 0.141 | 0.141 | 0.141 | 0.0 | 1.34 Comm | 0.24123 | 0.24123 | 0.24123 | 0.0 | 2.29 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.7428 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 782754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782754 -486.05331 -486.05331 -47.027052 297.50229 -178.72551 -259.85793 -486.05331 0 782800 -486.05348 -486.05348 1.328472 5.742141 2.4716501 -4.228375 -486.05348 0 782900 -486.05349 -486.05349 -1.3420394 -1.1816632 -0.99518699 -1.849268 -486.05349 0 783000 -486.05349 -486.05349 -0.0025753247 -0.041313232 0.029461209 0.004126049 -486.05349 0 783100 -486.05349 -486.05349 0.00014430031 0.003486159 -0.0041596209 0.0011063628 -486.05349 0 783127 -486.05349 -486.05349 0.0014002409 0.0021279748 -0.0035210632 0.0055938112 -486.05349 0 Loop time of 7.33105 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.05331449 -486.053491168 -486.053491168 Force two-norm initial, final = 0.352547 5.55227e-06 Force max component initial, final = 0.236463 4.44629e-06 Final line search alpha, max atom move = 1 4.44629e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5043 | 6.5043 | 6.5043 | 0.0 | 88.72 Neigh | 0.22232 | 0.22232 | 0.22232 | 0.0 | 3.03 Comm | 0.093473 | 0.093473 | 0.093473 | 0.0 | 1.28 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.021184 | 0.021184 | 0.021184 | 0.0 | 0.29 Other | | 0.4896 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 783127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783127 -486.09969 -486.09969 -99.593239 484.13716 -349.0673 -433.84957 -486.09969 0 783200 -486.10018 -486.10018 -22.718294 -28.537865 -28.116069 -11.500948 -486.10018 0 783300 -486.10018 -486.10018 0.24514562 -1.5380236 1.0711529 1.2023076 -486.10018 0 783400 -486.10018 -486.10018 0.020473887 0.077009198 -0.0049255399 -0.010661997 -486.10018 0 783500 -486.10018 -486.10018 0.022998858 0.018419913 0.052903306 -0.0023266453 -486.10018 0 783600 -486.10018 -486.10018 3.2274992e-05 0.00011396997 0.0001241409 -0.00014128589 -486.10018 0 783700 -486.10018 -486.10018 2.3647494e-06 1.9960308e-06 2.5689303e-06 2.5292872e-06 -486.10018 0 783800 -486.10018 -486.10018 6.1484722e-08 1.4922387e-07 -2.0740819e-09 3.7304374e-08 -486.10018 0 783820 -486.10018 -486.10018 4.2645362e-08 8.9209081e-08 1.6478041e-08 2.2248965e-08 -486.10018 0 Loop time of 13.6888 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 = -486.099693353 -486.100182867 -486.100182867 Force two-norm initial, final = 0.599213 7.82701e-11 Force max component initial, final = 0.384795 7.08875e-11 Final line search alpha, max atom move = 1 7.08875e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 87.49 Neigh | 0.375 | 0.375 | 0.375 | 0.0 | 2.74 Comm | 0.34185 | 0.34185 | 0.34185 | 0.0 | 2.50 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.9932 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 783820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783820 -486.16116 -486.16116 -143.94757 619.44435 -453.96678 -597.32027 -486.16116 0 783900 -486.162 -486.162 19.67098 -7.0301003 40.130171 25.912871 -486.162 0 784000 -486.16202 -486.16202 -0.16291799 -1.9392684 -0.023472398 1.4739868 -486.16202 0 784100 -486.16202 -486.16202 0.064315163 0.10733284 0.25565552 -0.17004287 -486.16202 0 784200 -486.16202 -486.16202 -0.00054252197 -0.00094955068 -0.0014697138 0.0007916986 -486.16202 0 784300 -486.16202 -486.16202 -1.5109487e-06 -1.8536688e-06 -1.9266947e-06 -7.5248273e-07 -486.16202 0 784400 -486.16202 -486.16202 -5.3953283e-09 1.3228787e-08 5.0864717e-08 -8.0279489e-08 -486.16202 0 784479 -486.16202 -486.16202 -4.3254036e-09 2.8504e-09 -8.06137e-10 -1.5020474e-08 -486.16202 0 Loop time of 13.2422 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.161156543 -486.162023231 -486.162023231 Force two-norm initial, final = 0.789728 1.42752e-11 Force max component initial, final = 0.492309 1.19385e-11 Final line search alpha, max atom move = 1 1.19385e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 85.84 Neigh | 0.61437 | 0.61437 | 0.61437 | 0.0 | 4.64 Comm | 0.31385 | 0.31385 | 0.31385 | 0.0 | 2.37 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.13 Other | | 0.9282 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 784479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784479 -486.23132 -486.23132 -141.60004 796.22846 -575.59836 -645.43022 -486.23132 0 784500 -486.23233 -486.23233 -71.306604 -27.98454 -55.70908 -130.22619 -486.23233 0 784600 -486.23243 -486.23243 -0.12936602 -4.5233277 2.3954272 1.7398024 -486.23243 0 784700 -486.23243 -486.23243 0.53313351 1.7281373 0.81055836 -0.93929511 -486.23243 0 784800 -486.23243 -486.23243 0.82172519 0.67577719 0.30940353 1.4799948 -486.23243 0 784900 -486.23243 -486.23243 -0.061565976 -0.23590985 0.034470501 0.016741416 -486.23243 0 785000 -486.23243 -486.23243 0.011432386 0.0084137848 0.019898179 0.005985195 -486.23243 0 785100 -486.23243 -486.23243 -0.00011736251 -0.0011480245 0.00034418391 0.00045175307 -486.23243 0 785199 -486.23243 -486.23243 -2.7073588e-06 -8.2095386e-06 -1.2072403e-05 1.2159865e-05 -486.23243 0 Loop time of 14.1158 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.231320022 -486.232432241 -486.232432241 Force two-norm initial, final = 0.951359 1.55573e-08 Force max component initial, final = 0.632757 9.66422e-09 Final line search alpha, max atom move = 1 9.66422e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.545 | 12.545 | 12.545 | 0.0 | 88.87 Neigh | 0.35911 | 0.35911 | 0.35911 | 0.0 | 2.54 Comm | 0.27438 | 0.27438 | 0.27438 | 0.0 | 1.94 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.9353 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 785199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785199 -486.30114 -486.30114 -159.88936 879.1375 -684.03219 -674.77339 -486.30114 0 785200 -486.3014 -486.3014 166.02673 207.09294 18.29346 272.6938 -486.3014 0 785300 -486.30234 -486.30234 -2.4779491 -14.496715 5.0126 2.0502674 -486.30234 0 785400 -486.30234 -486.30234 -1.042301 -0.83046173 -1.1920062 -1.1044352 -486.30234 0 785500 -486.30234 -486.30234 -0.11649959 -0.22756476 -0.017627994 -0.10430601 -486.30234 0 785600 -486.30234 -486.30234 -0.0052564968 0.0041883809 -0.00633663 -0.013621241 -486.30234 0 785700 -486.30234 -486.30234 7.1892749e-07 4.4636327e-07 1.0006608e-06 7.0975844e-07 -486.30234 0 785780 -486.30234 -486.30234 -6.0168665e-09 2.5574934e-09 2.0373586e-08 -4.0981679e-08 -486.30234 0 Loop time of 11.613 on 1 procs for 581 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 = -486.301141753 -486.302338885 -486.302338885 Force two-norm initial, final = 1.05036 3.67903e-11 Force max component initial, final = 0.698588 3.25681e-11 Final line search alpha, max atom move = 1 3.25681e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.164 | 10.164 | 10.164 | 0.0 | 87.53 Neigh | 0.39448 | 0.39448 | 0.39448 | 0.0 | 3.40 Comm | 0.32175 | 0.32175 | 0.32175 | 0.0 | 2.77 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.01 Other | | 0.7309 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 785780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785780 -486.36044 -486.36044 -124.93869 944.22235 -767.41496 -551.62346 -486.36044 0 785800 -486.36128 -486.36128 -46.37396 -1.2171008 -175.31826 37.413483 -486.36128 0 785900 -486.36139 -486.36139 -2.9072879 10.20697 -5.9002646 -13.028569 -486.36139 0 786000 -486.36139 -486.36139 -0.58126686 -0.85522386 1.2787945 -2.1673712 -486.36139 0 786100 -486.36139 -486.36139 -0.26098386 0.1708814 -0.30557942 -0.64825356 -486.36139 0 786200 -486.36139 -486.36139 0.20298027 -0.033121374 0.35098069 0.29108149 -486.36139 0 786300 -486.36139 -486.36139 -0.0046950012 -0.0029268513 0.0017743263 -0.012932479 -486.36139 0 786400 -486.36139 -486.36139 -5.4447687e-05 4.8073666e-05 -0.00028586846 7.445173e-05 -486.36139 0 786500 -486.36139 -486.36139 2.7535823e-05 3.2095141e-05 3.2320361e-05 1.8191967e-05 -486.36139 0 786566 -486.36139 -486.36139 1.3219327e-08 7.8148704e-08 2.9008272e-08 -6.7498993e-08 -486.36139 0 Loop time of 15.7582 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.360440434 -486.361391941 -486.361391941 Force two-norm initial, final = 1.0723 8.88271e-11 Force max component initial, final = 0.750234 6.20648e-11 Final line search alpha, max atom move = 1 6.20648e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 86.21 Neigh | 0.52739 | 0.52739 | 0.52739 | 0.0 | 3.35 Comm | 0.52918 | 0.52918 | 0.52918 | 0.0 | 3.36 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 1.114 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 786566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786566 -486.39746 -486.39746 -70.60032 935.1451 -787.47998 -359.46609 -486.39746 0 786600 -486.39797 -486.39797 -4.717404 9.3615252 -23.467923 -0.045813946 -486.39797 0 786700 -486.398 -486.398 7.8157245 9.3796931 6.0227562 8.0447241 -486.398 0 786800 -486.398 -486.398 0.92087328 0.85465405 1.3213607 0.58660513 -486.398 0 786900 -486.398 -486.398 1.4727092 0.6838644 1.611586 2.1226771 -486.398 0 787000 -486.398 -486.398 -0.042417125 -0.086502615 -0.14877612 0.10802736 -486.398 0 787100 -486.398 -486.398 0.07236846 0.12478585 0.098840406 -0.0065208754 -486.398 0 787200 -486.398 -486.398 0.038886647 -0.01526835 -0.051862622 0.18379091 -486.398 0 787300 -486.398 -486.398 0.0074384446 0.0059270262 0.0074130701 0.0089752375 -486.398 0 787400 -486.398 -486.398 -2.7448441e-06 3.9266432e-05 1.1091166e-05 -5.859213e-05 -486.398 0 787500 -486.398 -486.398 1.4553886e-09 -1.550153e-08 1.2829918e-08 7.037778e-09 -486.398 0 787600 -486.398 -486.398 -3.5522993e-08 -3.9919498e-08 -3.6022582e-08 -3.06269e-08 -486.398 0 787659 -486.398 -486.398 9.1432039e-09 1.2014228e-08 1.3093363e-08 2.3220202e-09 -486.398 0 Loop time of 21.2381 on 1 procs for 1093 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.397458188 -486.397999457 -486.397999457 Force two-norm initial, final = 1.01697 1.43907e-11 Force max component initial, final = 0.742965 1.04055e-11 Final line search alpha, max atom move = 1 1.04055e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.826 | 18.826 | 18.826 | 0.0 | 88.64 Neigh | 0.45681 | 0.45681 | 0.45681 | 0.0 | 2.15 Comm | 0.70911 | 0.70911 | 0.70911 | 0.0 | 3.34 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.11 Other | | 1.223 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 787659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787659 -486.40049 -486.40049 7.4335569 864.15468 -837.17569 -4.6783193 -486.40049 0 787700 -486.40076 -486.40076 -0.033451688 3.3917544 -3.5066732 0.014563731 -486.40076 0 787800 -486.40076 -486.40076 2.2826126 -2.5016223 1.9909262 7.3585338 -486.40076 0 787900 -486.40076 -486.40076 -0.56157972 -1.8253809 1.3720592 -1.2314174 -486.40076 0 788000 -486.40076 -486.40076 -0.37471303 -0.27280235 -0.11650181 -0.73483491 -486.40076 0 788100 -486.40076 -486.40076 0.0087086383 0.012806454 0.00048726206 0.012832199 -486.40076 0 788183 -486.40076 -486.40076 -8.6600426e-05 -0.00058057476 0.00065076474 -0.00032999126 -486.40076 0 Loop time of 10.0604 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.400494481 -486.400763136 -486.400763136 Force two-norm initial, final = 0.956356 7.79005e-07 Force max component initial, final = 0.686537 5.17189e-07 Final line search alpha, max atom move = 1 5.17189e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0482 | 9.0482 | 9.0482 | 0.0 | 89.94 Neigh | 0.018963 | 0.018963 | 0.018963 | 0.0 | 0.19 Comm | 0.31528 | 0.31528 | 0.31528 | 0.0 | 3.13 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.01 Other | | 0.6765 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 788183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788183 -486.36015 -486.36015 92.599233 696.79061 -820.37261 401.37971 -486.36015 0 788200 -486.36066 -486.36066 -42.905604 -79.031853 -30.498853 -19.186104 -486.36066 0 788300 -486.36071 -486.36071 -0.70083586 4.2727385 0.55009656 -6.9253426 -486.36071 0 788400 -486.36071 -486.36071 2.2227545 -2.7664664 5.7101481 3.7245817 -486.36071 0 788500 -486.36071 -486.36071 0.96743064 3.3520396 0.48444192 -0.93418956 -486.36071 0 788600 -486.36071 -486.36071 0.34003574 0.29227838 0.87631652 -0.14848768 -486.36071 0 788700 -486.36071 -486.36071 -0.0015936687 0.015043917 -0.016985804 -0.0028391192 -486.36071 0 788800 -486.36071 -486.36071 -0.00015336726 0.00037799371 0.00051153468 -0.0013496302 -486.36071 0 788900 -486.36071 -486.36071 5.3987855e-06 5.5403659e-06 5.2604056e-06 5.3955849e-06 -486.36071 0 789000 -486.36071 -486.36071 4.7399489e-08 3.7556571e-08 1.3733444e-07 -3.269254e-08 -486.36071 0 789024 -486.36071 -486.36071 7.0227564e-09 1.0195423e-08 1.0374877e-08 4.9796939e-10 -486.36071 0 Loop time of 16.2788 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.360148102 -486.360714443 -486.360714443 Force two-norm initial, final = 0.91939 1.76622e-11 Force max component initial, final = 0.651756 8.24561e-12 Final line search alpha, max atom move = 1 8.24561e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.541 | 14.541 | 14.541 | 0.0 | 89.33 Neigh | 0.28191 | 0.28191 | 0.28191 | 0.0 | 1.73 Comm | 0.40548 | 0.40548 | 0.40548 | 0.0 | 2.49 Output | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.13 Modify | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 0.01 Other | | 1.027 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 789024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789024 -486.27177 -486.27177 187.82804 480.28452 -781.12705 864.32666 -486.27177 0 789100 -486.27354 -486.27354 13.827206 10.015687 9.9094702 21.556461 -486.27354 0 789200 -486.27357 -486.27357 -1.0058798 -0.8624193 -5.7792484 3.6240282 -486.27357 0 789300 -486.27357 -486.27357 0.0027788662 0.03007218 -0.074339654 0.052604073 -486.27357 0 789400 -486.27357 -486.27357 -0.11336479 -0.10258261 -0.13383132 -0.10368044 -486.27357 0 789471 -486.27357 -486.27357 0.00013459548 0.00036042758 -9.2292179e-05 0.00013565104 -486.27357 0 Loop time of 8.96326 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.271772894 -486.273568461 -486.273568461 Force two-norm initial, final = 1.02843 3.17008e-07 Force max component initial, final = 0.68671 2.86344e-07 Final line search alpha, max atom move = 1 2.86344e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6751 | 7.6751 | 7.6751 | 0.0 | 85.63 Neigh | 0.38186 | 0.38186 | 0.38186 | 0.0 | 4.26 Comm | 0.35557 | 0.35557 | 0.35557 | 0.0 | 3.97 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.021357 | 0.021357 | 0.021357 | 0.0 | 0.24 Other | | 0.5292 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 789471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789471 -486.13653 -486.13653 303.33549 278.41572 -707.61619 1339.2069 -486.13653 0 789500 -486.14012 -486.14012 -37.589687 81.367411 -25.55851 -168.57796 -486.14012 0 789600 -486.14046 -486.14046 4.3201885 9.6341608 0.70433408 2.6220705 -486.14046 0 789700 -486.14046 -486.14046 -2.1823886 2.8828096 -3.9176384 -5.512337 -486.14046 0 789800 -486.14046 -486.14046 -1.5471794 -2.1241057 -3.4127305 0.89529804 -486.14046 0 789900 -486.14047 -486.14047 0.21058374 -0.15354116 0.57490855 0.21038383 -486.14047 0 790000 -486.14047 -486.14047 0.28204153 0.41039538 0.2504042 0.18532502 -486.14047 0 790100 -486.14047 -486.14047 0.017531613 0.055818322 0.042549633 -0.045773117 -486.14047 0 790114 -486.14047 -486.14047 0.027460565 -0.0028185374 0.047201591 0.037998643 -486.14047 0 Loop time of 12.8432 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.136525792 -486.140465259 -486.140465259 Force two-norm initial, final = 1.27641 5.10057e-05 Force max component initial, final = 1.06412 3.75212e-05 Final line search alpha, max atom move = 1 3.75212e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 86.28 Neigh | 0.59278 | 0.59278 | 0.59278 | 0.0 | 4.62 Comm | 0.41058 | 0.41058 | 0.41058 | 0.0 | 3.20 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.017785 | 0.017785 | 0.017785 | 0.0 | 0.14 Other | | 0.74 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 790114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790114 -485.96112 -485.96112 400.33336 37.731847 -617.00239 1780.2706 -485.96112 0 790200 -485.96757 -485.96757 57.781002 22.649174 21.069873 129.62396 -485.96757 0 790300 -485.96771 -485.96771 -3.6296115 2.2243891 -3.554654 -9.5585697 -485.96771 0 790400 -485.96771 -485.96771 2.2767238 -2.2250191 5.3585871 3.6966035 -485.96771 0 790500 -485.96771 -485.96771 0.84879809 1.6901571 0.71566519 0.14057201 -485.96771 0 790600 -485.96771 -485.96771 -0.0029530501 0.0031232579 -0.020762058 0.0087796502 -485.96771 0 790700 -485.96771 -485.96771 0.00078323045 0.00090282975 0.00092489378 0.00052196784 -485.96771 0 790800 -485.96771 -485.96771 -6.4790528e-06 -9.7544625e-06 3.2587464e-08 -9.7152834e-06 -485.96771 0 790900 -485.96771 -485.96771 4.416774e-09 8.1254404e-09 9.0673631e-09 -3.9424814e-09 -485.96771 0 790940 -485.96771 -485.96771 9.629179e-09 1.5207309e-08 1.010871e-08 3.5715175e-09 -485.96771 0 Loop time of 16.6063 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 = -485.961120106 -485.967710572 -485.967710572 Force two-norm initial, final = 1.57172 1.75227e-11 Force max component initial, final = 1.41482 1.20889e-11 Final line search alpha, max atom move = 1 1.20889e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.158 | 14.158 | 14.158 | 0.0 | 85.26 Neigh | 0.8492 | 0.8492 | 0.8492 | 0.0 | 5.11 Comm | 0.56382 | 0.56382 | 0.56382 | 0.0 | 3.40 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.13 Other | | 1.012 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 108 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 : 790940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790940 -485.75683 -485.75683 455.65129 -212.41156 -521.30086 2100.6663 -485.75683 0 791000 -485.76566 -485.76566 -29.995705 -39.454662 -23.069668 -27.462785 -485.76566 0 791100 -485.76578 -485.76578 4.1600569 -1.0524351 7.4325618 6.1000442 -485.76578 0 791200 -485.76578 -485.76578 -0.17627967 -1.1916641 -0.62122638 1.2840515 -485.76578 0 791300 -485.76578 -485.76578 -0.15217427 -0.36650385 -0.029332819 -0.060686147 -485.76578 0 791400 -485.76578 -485.76578 0.0015533559 -0.0019180151 0.011525236 -0.0049471533 -485.76578 0 791500 -485.76578 -485.76578 9.1045337e-05 -0.00034941197 0.0012391862 -0.00061663818 -485.76578 0 791546 -485.76578 -485.76578 0.0003556789 0.00080812625 2.605479e-05 0.00023285565 -485.76578 0 Loop time of 12.12 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.756827327 -485.765779734 -485.765779734 Force two-norm initial, final = 1.8182 8.21625e-07 Force max component initial, final = 1.66983 6.42645e-07 Final line search alpha, max atom move = 1 6.42645e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 87.19 Neigh | 0.56307 | 0.56307 | 0.56307 | 0.0 | 4.65 Comm | 0.26813 | 0.26813 | 0.26813 | 0.0 | 2.21 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.18 Other | | 0.6988 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 791546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791546 -485.53596 -485.53596 490.7007 -440.4129 -417.97006 2330.4851 -485.53596 0 791600 -485.54622 -485.54622 45.422244 -10.865352 122.90427 24.227819 -485.54622 0 791700 -485.54655 -485.54655 20.08821 14.188155 20.665031 25.411443 -485.54655 0 791800 -485.54655 -485.54655 0.060820482 0.6484959 2.4072167 -2.8732511 -485.54655 0 791900 -485.54655 -485.54655 -0.12990348 -0.16823642 -0.15831635 -0.063157685 -485.54655 0 792000 -485.54655 -485.54655 0.008997972 0.0090207885 -0.025935569 0.043908696 -485.54655 0 792100 -485.54655 -485.54655 -0.011355678 -0.0073182596 -0.016899447 -0.0098493284 -485.54655 0 792145 -485.54655 -485.54655 5.6306736e-05 0.0022776672 0.00023665244 -0.0023453995 -485.54655 0 Loop time of 12.1661 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 = -485.535961748 -485.546552033 -485.546552033 Force two-norm initial, final = 2.01208 2.71786e-06 Force max component initial, final = 1.85301 1.86442e-06 Final line search alpha, max atom move = 1 1.86442e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 85.63 Neigh | 0.84855 | 0.84855 | 0.84855 | 0.0 | 6.97 Comm | 0.29029 | 0.29029 | 0.29029 | 0.0 | 2.39 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.18 Other | | 0.5873 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 93 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 : 792145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792145 -485.31059 -485.31059 528.63664 -552.52919 -313.22065 2451.6598 -485.31059 0 792200 -485.32166 -485.32166 209.16083 125.0297 385.5844 116.86841 -485.32166 0 792300 -485.32184 -485.32184 -0.97461394 -0.35267344 -7.0886705 4.5175022 -485.32184 0 792400 -485.32184 -485.32184 -1.8693566 -5.2462992 -0.56669413 0.20492364 -485.32184 0 792500 -485.32184 -485.32184 -2.4937223 -2.7604748 -2.0109577 -2.7097344 -485.32184 0 792600 -485.32185 -485.32185 0.17692127 0.34742298 0.39209608 -0.20875526 -485.32185 0 792700 -485.32185 -485.32185 0.04464851 0.10217396 0.061180352 -0.029408776 -485.32185 0 792800 -485.32185 -485.32185 0.013926074 0.012559219 0.0038251929 0.025393811 -485.32185 0 792900 -485.32185 -485.32185 -0.00020095174 -0.00018511999 -0.0001751586 -0.00024257663 -485.32185 0 792997 -485.32185 -485.32185 1.2573638e-07 9.6057343e-08 7.4191618e-08 2.0696016e-07 -485.32185 0 Loop time of 16.8106 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 = -485.310589785 -485.321845146 -485.321845146 Force two-norm initial, final = 2.1134 1.92408e-10 Force max component initial, final = 1.94994 1.64572e-10 Final line search alpha, max atom move = 1 1.64572e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.698 | 14.698 | 14.698 | 0.0 | 87.43 Neigh | 0.57859 | 0.57859 | 0.57859 | 0.0 | 3.44 Comm | 0.52624 | 0.52624 | 0.52624 | 0.0 | 3.13 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.11 Other | | 0.9888 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792997 -485.09144 -485.09144 501.13921 -660.84105 -251.70082 2415.9595 -485.09144 0 793000 -485.09663 -485.09663 -653.01874 45.903466 -3025.2425 1020.2828 -485.09663 0 793100 -485.10215 -485.10215 -2.6616074 0.6777642 -7.8097004 -0.85288592 -485.10215 0 793200 -485.10217 -485.10217 3.5592359 5.7227528 0.079009832 4.875945 -485.10217 0 793300 -485.10217 -485.10217 0.10684999 0.27707684 0.34686525 -0.3033921 -485.10217 0 793400 -485.10217 -485.10217 -0.49896766 -0.82488307 -0.13341382 -0.53860609 -485.10217 0 793500 -485.10217 -485.10217 0.035803278 0.069664508 0.015365109 0.022380218 -485.10217 0 793549 -485.10217 -485.10217 -0.0015328741 -0.00095312808 -0.0022758087 -0.0013696854 -485.10217 0 Loop time of 11.2437 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.091439298 -485.102166358 -485.102166358 Force two-norm initial, final = 2.09898 2.9865e-06 Force max component initial, final = 1.92219 1.8112e-06 Final line search alpha, max atom move = 1 1.8112e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.684 | 9.684 | 9.684 | 0.0 | 86.13 Neigh | 0.5883 | 0.5883 | 0.5883 | 0.0 | 5.23 Comm | 0.33974 | 0.33974 | 0.33974 | 0.0 | 3.02 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.6301 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793549 -485.08463 -485.08463 29.745525 -4.9789354 -85.843313 180.05882 -485.08463 0 793600 -485.08469 -485.08469 -1.3789805 -1.7232326 -1.1858338 -1.2278751 -485.08469 0 793700 -485.08469 -485.08469 0.30214614 -0.52258386 0.55024394 0.87877835 -485.08469 0 793800 -485.08469 -485.08469 0.00037438401 -8.958013e-05 0.0014777759 -0.00026504374 -485.08469 0 793900 -485.08469 -485.08469 -8.6062462e-07 1.4785228e-06 2.0554945e-06 -6.1158911e-06 -485.08469 0 794000 -485.08469 -485.08469 1.6759143e-09 8.9262823e-09 -5.3691129e-10 -3.361628e-09 -485.08469 0 794042 -485.08469 -485.08469 1.2563401e-09 3.1376917e-09 -2.1811626e-09 2.8124912e-09 -485.08469 0 Loop time of 9.4928 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.084628703 -485.084692746 -485.084692746 Force two-norm initial, final = 0.16584 5.54612e-12 Force max component initial, final = 0.143306 2.49729e-12 Final line search alpha, max atom move = 1 2.49729e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6834 | 8.6834 | 8.6834 | 0.0 | 91.47 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 1.06 Comm | 0.21243 | 0.21243 | 0.21243 | 0.0 | 2.24 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.017374 | 0.017374 | 0.017374 | 0.0 | 0.18 Other | | 0.4787 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 794042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794042 -484.8671 -484.8671 479.0896 -682.70079 -203.71974 2323.6893 -484.8671 0 794100 -484.87655 -484.87655 -44.57481 11.69767 -67.646998 -77.775102 -484.87655 0 794200 -484.87674 -484.87674 -0.37272265 -2.0822681 -0.82238563 1.7864857 -484.87674 0 794300 -484.87674 -484.87674 0.49648557 -0.70894725 0.52215765 1.6762463 -484.87674 0 794400 -484.87674 -484.87674 0.0093230284 0.73871174 -0.57721114 -0.13353151 -484.87674 0 794500 -484.87674 -484.87674 -0.024639746 -0.065199351 -0.036126574 0.027406689 -484.87674 0 794594 -484.87674 -484.87674 0.00039808591 -0.0017012191 0.0052236711 -0.0023281942 -484.87674 0 Loop time of 11.0301 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.867097699 -484.87674214 -484.87674214 Force two-norm initial, final = 2.02439 5.44901e-06 Force max component initial, final = 1.84943 4.15863e-06 Final line search alpha, max atom move = 1 4.15863e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6205 | 9.6205 | 9.6205 | 0.0 | 87.22 Neigh | 0.41117 | 0.41117 | 0.41117 | 0.0 | 3.73 Comm | 0.25099 | 0.25099 | 0.25099 | 0.0 | 2.28 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.01 Other | | 0.746 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 794594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794594 -484.68111 -484.68111 428.01044 -665.66672 -165.41939 2115.1174 -484.68111 0 794600 -484.68647 -484.68647 13.918808 -64.897945 118.22495 -11.570583 -484.68647 0 794700 -484.68894 -484.68894 -0.61990057 5.8385858 0.52447377 -8.2227613 -484.68894 0 794800 -484.68897 -484.68897 -4.0903988 -8.937461 -1.0920379 -2.2416974 -484.68897 0 794900 -484.68897 -484.68897 -0.91567359 -1.3094251 -1.5238104 0.086214694 -484.68897 0 795000 -484.68897 -484.68897 -0.089535746 -0.016908619 0.010497944 -0.26219656 -484.68897 0 795100 -484.68897 -484.68897 -0.0006927581 -0.0065724387 -0.0030287316 0.007522896 -484.68897 0 795200 -484.68897 -484.68897 -0.00075254265 -0.0018302569 -0.00067026735 0.00024289632 -484.68897 0 795300 -484.68897 -484.68897 -8.7417761e-07 1.3882021e-07 -8.0358131e-07 -1.9577717e-06 -484.68897 0 795400 -484.68897 -484.68897 8.9035954e-08 -3.1418857e-08 -4.8999217e-08 3.4752594e-07 -484.68897 0 795469 -484.68897 -484.68897 -4.4742051e-09 -1.0850684e-08 1.0475501e-10 -2.6766861e-09 -484.68897 0 Loop time of 17.2831 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.681114842 -484.688969431 -484.688969431 Force two-norm initial, final = 1.85051 9.37087e-12 Force max component initial, final = 1.68397 8.64326e-12 Final line search alpha, max atom move = 1 8.64326e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.096 | 15.096 | 15.096 | 0.0 | 87.35 Neigh | 0.55427 | 0.55427 | 0.55427 | 0.0 | 3.21 Comm | 0.48178 | 0.48178 | 0.48178 | 0.0 | 2.79 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0019231 | 0.0019231 | 0.0019231 | 0.0 | 0.01 Other | | 1.148 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 795469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795469 -484.52026 -484.52026 368.63323 -616.527 -125.96429 1848.391 -484.52026 0 795500 -484.52584 -484.52584 79.377736 73.392368 95.521687 69.219153 -484.52584 0 795600 -484.52615 -484.52615 -7.5190556 -6.1929608 13.161979 -29.526185 -484.52615 0 795700 -484.52617 -484.52617 2.7080489 4.3581492 -0.99311696 4.7591146 -484.52617 0 795800 -484.52617 -484.52617 0.1718071 0.54408173 0.16233211 -0.19099253 -484.52617 0 795900 -484.52617 -484.52617 0.048466661 -0.18174093 0.31963203 0.0075088763 -484.52617 0 796000 -484.52617 -484.52617 3.4033121e-05 0.00027496406 8.0391214e-05 -0.00025325591 -484.52617 0 796100 -484.52617 -484.52617 2.6092776e-06 1.3568106e-06 1.679823e-06 4.791199e-06 -484.52617 0 796200 -484.52617 -484.52617 2.7350458e-08 -1.5953628e-07 1.7104083e-07 7.0546827e-08 -484.52617 0 796300 -484.52617 -484.52617 1.2759448e-09 1.3617277e-08 -4.5595518e-09 -5.2298906e-09 -484.52617 0 796303 -484.52617 -484.52617 -1.1715516e-09 -2.9895562e-09 -1.339795e-09 8.1469621e-10 -484.52617 0 Loop time of 16.6846 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.520256382 -484.5261699 -484.5261699 Force two-norm initial, final = 1.62356 6.20701e-12 Force max component initial, final = 1.47206 2.38195e-12 Final line search alpha, max atom move = 1 2.38195e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.348 | 14.348 | 14.348 | 0.0 | 86.00 Neigh | 0.95332 | 0.95332 | 0.95332 | 0.0 | 5.71 Comm | 0.35068 | 0.35068 | 0.35068 | 0.0 | 2.10 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0019093 | 0.0019093 | 0.0019093 | 0.0 | 0.01 Other | | 1.03 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796303 -484.38771 -484.38771 300.11817 -538.83024 -95.726763 1534.9115 -484.38771 0 796400 -484.39173 -484.39173 -3.3424873 -6.9563623 -3.9185297 0.84742997 -484.39173 0 796500 -484.39175 -484.39175 -0.64453452 -0.16006436 -1.6305621 -0.1429771 -484.39175 0 796600 -484.39175 -484.39175 -0.11326329 0.038196853 -0.075038842 -0.30294789 -484.39175 0 796700 -484.39175 -484.39175 0.0078538563 0.012522919 0.0067954173 0.0042432328 -484.39175 0 796800 -484.39175 -484.39175 1.0905926e-06 -9.8564663e-06 1.0483572e-05 2.644672e-06 -484.39175 0 796897 -484.39175 -484.39175 1.0567224e-09 -2.3889218e-09 -1.2764966e-09 6.8355857e-09 -484.39175 0 Loop time of 11.9953 on 1 procs for 594 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 = -484.387714592 -484.391750642 -484.391750642 Force two-norm initial, final = 1.35393 3.05034e-11 Force max component initial, final = 1.22274 5.82637e-12 Final line search alpha, max atom move = 1 5.82637e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 85.99 Neigh | 0.53078 | 0.53078 | 0.53078 | 0.0 | 4.42 Comm | 0.33268 | 0.33268 | 0.33268 | 0.0 | 2.77 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.01 Other | | 0.8155 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 796897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796897 -484.28539 -484.28539 238.50961 -417.63894 -65.909678 1199.0774 -484.28539 0 796900 -484.28634 -484.28634 -296.80792 174.90644 -1503.9442 438.61404 -484.28634 0 797000 -484.28783 -484.28783 -2.9147216 0.27031362 -5.5610651 -3.4534133 -484.28783 0 797100 -484.28783 -484.28783 -0.099402096 0.79777745 -1.0204281 -0.07555561 -484.28783 0 797200 -484.28783 -484.28783 -0.022957876 -0.11403319 0.36696375 -0.32180419 -484.28783 0 797300 -484.28783 -484.28783 0.023146595 0.022028884 0.02368268 0.023728222 -484.28783 0 797400 -484.28783 -484.28783 2.7790009e-06 1.1225967e-06 4.448363e-06 2.7660429e-06 -484.28783 0 797434 -484.28783 -484.28783 -1.3795185e-07 -1.1656083e-07 -1.7175759e-07 -1.2553712e-07 -484.28783 0 Loop time of 10.7915 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 = -484.285392331 -484.287834517 -484.287834517 Force two-norm initial, final = 1.05569 3.04766e-10 Force max component initial, final = 0.955419 1.36875e-10 Final line search alpha, max atom move = 1 1.36875e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.065 | 9.065 | 9.065 | 0.0 | 84.00 Neigh | 0.52922 | 0.52922 | 0.52922 | 0.0 | 4.90 Comm | 0.26604 | 0.26604 | 0.26604 | 0.0 | 2.47 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.017509 | 0.017509 | 0.017509 | 0.0 | 0.16 Other | | 0.9135 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 797434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797434 -484.21483 -484.21483 176.5529 -277.19145 -40.336215 847.18638 -484.21483 0 797500 -484.216 -484.216 -25.760003 46.480315 4.2782811 -128.0386 -484.216 0 797600 -484.21602 -484.21602 0.81688186 -3.2086411 6.2763344 -0.61704768 -484.21602 0 797700 -484.21602 -484.21602 0.4457456 0.44169755 1.240657 -0.34511777 -484.21602 0 797800 -484.21602 -484.21602 0.025373525 0.091400452 0.035073531 -0.050353409 -484.21602 0 797900 -484.21602 -484.21602 0.00017487436 -0.0081886819 0.002508696 0.0062046091 -484.21602 0 798000 -484.21602 -484.21602 0.00017106326 -0.00048520856 0.0013852176 -0.00038681925 -484.21602 0 798100 -484.21602 -484.21602 -1.5827609e-06 -7.5574406e-06 -1.8939045e-05 2.1748203e-05 -484.21602 0 798200 -484.21602 -484.21602 2.7928575e-08 -5.5857949e-09 8.1987528e-08 7.3839903e-09 -484.21602 0 798290 -484.21602 -484.21602 2.6126735e-08 6.3726777e-09 -2.7270773e-08 9.9278299e-08 -484.21602 0 Loop time of 16.6783 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.214832785 -484.216024188 -484.216024188 Force two-norm initial, final = 0.740408 8.30228e-11 Force max component initial, final = 0.675158 7.9116e-11 Final line search alpha, max atom move = 1 7.9116e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 88.82 Neigh | 0.42964 | 0.42964 | 0.42964 | 0.0 | 2.58 Comm | 0.52593 | 0.52593 | 0.52593 | 0.0 | 3.15 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.13 Other | | 0.887 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 798290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798290 -484.17659 -484.17659 105.42387 -140.81506 -20.616674 477.70335 -484.17659 0 798300 -484.17689 -484.17689 -34.85974 -56.632078 -14.43318 -33.513963 -484.17689 0 798400 -484.17698 -484.17698 -2.5274322 -0.83385273 -4.526482 -2.2219619 -484.17698 0 798500 -484.17698 -484.17698 -0.67045049 1.3035515 -1.827874 -1.487029 -484.17698 0 798600 -484.17698 -484.17698 0.17143837 0.92269229 -0.39794415 -0.010433022 -484.17698 0 798700 -484.17698 -484.17698 -0.33598312 -0.48172149 -0.24247605 -0.28375182 -484.17698 0 798800 -484.17698 -484.17698 -0.015804073 0.11645103 -0.37842716 0.21456392 -484.17698 0 798900 -484.17698 -484.17698 -0.0017308693 -0.035947645 0.066490822 -0.035735785 -484.17698 0 799000 -484.17698 -484.17698 6.2612445e-05 0.0064482955 0.00058917016 -0.0068496283 -484.17698 0 799100 -484.17698 -484.17698 4.963927e-06 4.840159e-07 -3.0719364e-05 4.5127129e-05 -484.17698 0 799200 -484.17698 -484.17698 -7.0815565e-09 9.1496e-08 -1.3487004e-07 2.2129374e-08 -484.17698 0 799300 -484.17698 -484.17698 2.9705688e-08 2.4194343e-08 2.9193177e-08 3.5729544e-08 -484.17698 0 799400 -484.17698 -484.17698 -3.6637947e-09 1.0491071e-08 -2.0435836e-08 -1.0466191e-09 -484.17698 0 799434 -484.17698 -484.17698 4.8252124e-09 1.7069803e-08 1.2121579e-08 -1.4715744e-08 -484.17698 0 Loop time of 22.175 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.176590654 -484.176984613 -484.176984613 Force two-norm initial, final = 0.413396 2.0645e-11 Force max component initial, final = 0.380752 1.3607e-11 Final line search alpha, max atom move = 1 1.3607e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.054 | 20.054 | 20.054 | 0.0 | 90.43 Neigh | 0.2633 | 0.2633 | 0.2633 | 0.0 | 1.19 Comm | 0.45943 | 0.45943 | 0.45943 | 0.0 | 2.07 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.00 Modify | 0.035205 | 0.035205 | 0.035205 | 0.0 | 0.16 Other | | 1.363 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 799434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799434 -484.17113 -484.17113 13.193535 -22.740299 -4.4047935 66.725698 -484.17113 0 799500 -484.17115 -484.17115 0.51915977 -12.969394 13.674985 0.85188799 -484.17115 0 799600 -484.17115 -484.17115 0.19123283 0.37259208 -1.3196304 1.5207368 -484.17115 0 799700 -484.17115 -484.17115 -0.027820448 -0.14081363 -0.0011309207 0.058483204 -484.17115 0 799769 -484.17115 -484.17115 0.0026560285 0.0028698863 0.00013152472 0.0049666744 -484.17115 0 Loop time of 6.48476 on 1 procs for 335 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.17112578 -484.171152521 -484.171152521 Force two-norm initial, final = 0.0642678 5.2541e-06 Force max component initial, final = 0.0531879 3.95899e-06 Final line search alpha, max atom move = 1 3.95899e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.823 | 5.823 | 5.823 | 0.0 | 89.80 Neigh | 0.087189 | 0.087189 | 0.087189 | 0.0 | 1.34 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 1.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.01 Other | | 0.4682 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799769 -484.19819 -484.19819 -73.21562 105.86971 5.1044015 -330.62097 -484.19819 0 799800 -484.19836 -484.19836 32.631511 66.039606 -5.0556745 36.9106 -484.19836 0 799900 -484.19838 -484.19838 -3.4264388 -7.3314771 3.3209934 -6.2688327 -484.19838 0 800000 -484.19838 -484.19838 0.80254795 0.759596 2.2302904 -0.58224254 -484.19838 0 800100 -484.19838 -484.19838 -0.033835072 0.068735148 -0.69604187 0.52580151 -484.19838 0 800200 -484.19838 -484.19838 -0.23977075 0.99230933 -0.059516878 -1.6521047 -484.19838 0 800300 -484.19838 -484.19838 0.016833145 0.012345236 0.0070448751 0.031109324 -484.19838 0 800400 -484.19838 -484.19838 0.005741913 0.0085030453 0.0085236011 0.00019909261 -484.19838 0 800500 -484.19838 -484.19838 -0.00045745613 -0.00046751164 -0.00049002692 -0.00041482984 -484.19838 0 800600 -484.19838 -484.19838 -1.4664442e-09 1.5151083e-08 3.640636e-08 -5.5956775e-08 -484.19838 0 800643 -484.19838 -484.19838 1.5202995e-08 4.4566731e-08 3.6458086e-08 -3.5415832e-08 -484.19838 0 Loop time of 17.1147 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.198187526 -484.198383995 -484.198383995 Force two-norm initial, final = 0.288399 5.56393e-11 Force max component initial, final = 0.263545 3.55222e-11 Final line search alpha, max atom move = 1 3.55222e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.263 | 15.263 | 15.263 | 0.0 | 89.18 Neigh | 0.42168 | 0.42168 | 0.42168 | 0.0 | 2.46 Comm | 0.43031 | 0.43031 | 0.43031 | 0.0 | 2.51 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.13 Other | | 0.9768 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 800643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800643 -484.25761 -484.25761 -133.62523 242.16677 30.217906 -673.26035 -484.25761 0 800700 -484.25839 -484.25839 35.712513 42.407288 41.596394 23.133856 -484.25839 0 800800 -484.25843 -484.25843 0.87712202 -1.7713719 5.1771754 -0.77443752 -484.25843 0 800900 -484.25843 -484.25843 -0.13061821 -0.32841731 0.13737246 -0.20080978 -484.25843 0 800991 -484.25843 -484.25843 0.094089348 0.13907253 0.17967908 -0.036483569 -484.25843 0 Loop time of 7.32755 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.257612335 -484.258432478 -484.258432478 Force two-norm initial, final = 0.595071 0.000194286 Force max component initial, final = 0.53664 0.000143207 Final line search alpha, max atom move = 1 0.000143207 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.041 | 6.041 | 6.041 | 0.0 | 82.44 Neigh | 0.66325 | 0.66325 | 0.66325 | 0.0 | 9.05 Comm | 0.2152 | 0.2152 | 0.2152 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.01 Other | | 0.4072 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 800991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800991 -484.34897 -484.34897 -240.66911 331.48924 29.851726 -1083.3483 -484.34897 0 801000 -484.35035 -484.35035 -331.99623 -84.354788 -490.39736 -421.23655 -484.35035 0 801100 -484.35092 -484.35092 -10.101 -7.0316236 -48.359035 25.087657 -484.35092 0 801200 -484.35094 -484.35094 1.7459032 0.29137727 1.0223737 3.9239588 -484.35094 0 801300 -484.35094 -484.35094 -0.067119045 -1.7030138 1.3628744 0.13878228 -484.35094 0 801400 -484.35094 -484.35094 -0.043320157 -0.025510367 0.012239342 -0.11668944 -484.35094 0 801500 -484.35094 -484.35094 -0.0014095994 -0.0017838889 -0.001535246 -0.00090966332 -484.35094 0 801600 -484.35094 -484.35094 -4.0901733e-05 -0.00010706224 -0.00016486821 0.00014922525 -484.35094 0 801700 -484.35094 -484.35094 -1.0953014e-07 2.7636989e-06 2.9468259e-06 -6.0391152e-06 -484.35094 0 801800 -484.35094 -484.35094 -5.1254767e-09 -2.1603142e-08 1.0404455e-09 5.1862662e-09 -484.35094 0 801891 -484.35094 -484.35094 4.3902029e-08 9.8973504e-08 6.0386259e-09 2.6693958e-08 -484.35094 0 Loop time of 18.1568 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.34896836 -484.350939464 -484.350939464 Force two-norm initial, final = 0.938874 8.33538e-11 Force max component initial, final = 0.863418 7.88596e-11 Final line search alpha, max atom move = 1 7.88596e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.812 | 15.812 | 15.812 | 0.0 | 87.09 Neigh | 0.83509 | 0.83509 | 0.83509 | 0.0 | 4.60 Comm | 0.38021 | 0.38021 | 0.38021 | 0.0 | 2.09 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0020106 | 0.0020106 | 0.0020106 | 0.0 | 0.01 Other | | 1.127 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801891 -484.47138 -484.47138 -287.20664 460.2372 63.868794 -1385.7259 -484.47138 0 801900 -484.47378 -484.47378 -314.20922 101.1181 -600.50021 -443.24556 -484.47378 0 802000 -484.47477 -484.47477 -7.9130677 -8.6790211 -44.959341 29.899159 -484.47477 0 802100 -484.47478 -484.47478 0.50975959 -0.88833218 0.79879454 1.6188164 -484.47478 0 802200 -484.47478 -484.47478 -0.43565662 0.13532576 -1.9893243 0.54702872 -484.47478 0 802300 -484.47478 -484.47478 -0.038381038 -0.051116865 -0.090417987 0.026391738 -484.47478 0 802400 -484.47478 -484.47478 0.0064344557 0.030751903 0.017644156 -0.029092692 -484.47478 0 802500 -484.47478 -484.47478 0.00013394599 0.00030781186 -0.00027060212 0.00036462824 -484.47478 0 802600 -484.47478 -484.47478 -2.9667922e-07 -5.7159069e-05 8.6199534e-05 -2.9930502e-05 -484.47478 0 802679 -484.47478 -484.47478 1.6043333e-10 8.7859842e-08 -1.306968e-08 -7.4308862e-08 -484.47478 0 Loop time of 15.9795 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.471382805 -484.474782931 -484.474782931 Force two-norm initial, final = 1.21253 1.08734e-10 Force max component initial, final = 1.10421 6.9986e-11 Final line search alpha, max atom move = 1 6.9986e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 85.52 Neigh | 0.78785 | 0.78785 | 0.78785 | 0.0 | 4.93 Comm | 0.46083 | 0.46083 | 0.46083 | 0.0 | 2.88 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 1.062 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 802679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802679 -484.62308 -484.62308 -324.12157 565.66427 105.85044 -1643.8794 -484.62308 0 802700 -484.62726 -484.62726 151.03584 236.18653 152.65063 64.270367 -484.62726 0 802800 -484.62803 -484.62803 -2.3109672 6.4693559 -0.40615481 -12.996103 -484.62803 0 802900 -484.62808 -484.62808 -9.2183275 -4.1633314 -22.862388 -0.62926322 -484.62808 0 803000 -484.62808 -484.62808 0.46751751 0.1748616 0.8957989 0.33189204 -484.62808 0 803100 -484.62808 -484.62808 0.027233288 0.31645288 -0.19985682 -0.034896198 -484.62808 0 803200 -484.62808 -484.62808 0.0001768723 0.0002243242 0.00047945559 -0.00017316288 -484.62808 0 803300 -484.62808 -484.62808 3.4423077e-05 7.761476e-05 4.6468432e-05 -2.0813961e-05 -484.62808 0 803400 -484.62808 -484.62808 6.1339958e-08 6.3055247e-08 1.5664515e-07 -3.5680525e-08 -484.62808 0 803492 -484.62808 -484.62808 2.3589978e-08 2.5343605e-08 4.9922062e-08 -4.4957348e-09 -484.62808 0 Loop time of 16.5825 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.623078152 -484.628081452 -484.628081452 Force two-norm initial, final = 1.44718 4.54831e-11 Force max component initial, final = 1.30962 3.97638e-11 Final line search alpha, max atom move = 1 3.97638e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.311 | 14.311 | 14.311 | 0.0 | 86.30 Neigh | 0.79235 | 0.79235 | 0.79235 | 0.0 | 4.78 Comm | 0.23161 | 0.23161 | 0.23161 | 0.0 | 1.40 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 0.01 Other | | 1.245 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 98 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 : 803492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803492 -484.8008 -484.8008 -383.93337 606.88005 136.77701 -1895.4572 -484.8008 0 803500 -484.80543 -484.80543 -36.620783 -56.338187 302.7716 -356.29577 -484.80543 0 803600 -484.80755 -484.80755 -5.4141558 -7.6517506 14.063072 -22.653788 -484.80755 0 803700 -484.80764 -484.80764 1.1698711 -3.1316792 3.1685614 3.472731 -484.80764 0 803800 -484.80765 -484.80765 -0.75794996 -0.86126428 1.2965106 -2.7090962 -484.80765 0 803900 -484.80765 -484.80765 1.3027654 -0.40061436 2.2903152 2.0185954 -484.80765 0 804000 -484.80765 -484.80765 -0.12439517 -0.1872708 -0.13433865 -0.051576062 -484.80765 0 804100 -484.80765 -484.80765 -0.011178454 0.019055012 -0.05043545 -0.0021549242 -484.80765 0 804200 -484.80765 -484.80765 0.0020793479 0.023188344 0.012497966 -0.029448267 -484.80765 0 804300 -484.80765 -484.80765 -3.8040202e-05 -2.0156784e-05 -5.2003861e-05 -4.1959959e-05 -484.80765 0 804400 -484.80765 -484.80765 -5.8649757e-09 -9.1570991e-09 -2.066086e-10 -8.2312195e-09 -484.80765 0 804500 -484.80765 -484.80765 2.4157234e-08 4.1780675e-08 -7.739368e-09 3.8430395e-08 -484.80765 0 804532 -484.80765 -484.80765 3.590041e-09 1.0588037e-09 2.8002249e-10 9.4312969e-09 -484.80765 0 Loop time of 20.9042 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.80079501 -484.807646535 -484.807646535 Force two-norm initial, final = 1.65912 9.45898e-12 Force max component initial, final = 1.50967 7.51265e-12 Final line search alpha, max atom move = 1 7.51265e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 87.40 Neigh | 0.759 | 0.759 | 0.759 | 0.0 | 3.63 Comm | 0.64093 | 0.64093 | 0.64093 | 0.0 | 3.07 Output | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.00 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 1.231 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 96 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 : 804532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804532 -485.00101 -485.00101 -422.30864 644.0608 183.94322 -2094.93 -485.00101 0 804600 -485.0094 -485.0094 -5.0984066 79.026589 -142.15505 47.833241 -485.0094 0 804700 -485.00957 -485.00957 2.1573351 -0.4773146 7.2476018 -0.29828179 -485.00957 0 804800 -485.00957 -485.00957 -0.86970936 -1.4868404 -2.9375607 1.815273 -485.00957 0 804900 -485.00958 -485.00958 0.3477745 0.15293563 0.20925258 0.68113529 -485.00958 0 805000 -485.00958 -485.00958 -0.80217971 -0.093849236 -0.90276732 -1.4099226 -485.00958 0 805100 -485.00958 -485.00958 -0.065552847 -0.14152727 -0.046358259 -0.0087730132 -485.00958 0 805118 -485.00958 -485.00958 -0.014511164 -0.0057165277 -0.0053086481 -0.032508316 -485.00958 0 Loop time of 12.0814 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.001006999 -485.009575125 -485.009575125 Force two-norm initial, final = 1.83007 3.56003e-05 Force max component initial, final = 1.66804 2.5888e-05 Final line search alpha, max atom move = 1 2.5888e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 85.90 Neigh | 0.69335 | 0.69335 | 0.69335 | 0.0 | 5.74 Comm | 0.26481 | 0.26481 | 0.26481 | 0.0 | 2.19 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.01 Other | | 0.7442 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 805118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805118 -485.21845 -485.21845 -461.17687 619.66101 238.32192 -2241.5136 -485.21845 0 805200 -485.22832 -485.22832 -6.1813569 -5.3023081 -21.802899 8.5611365 -485.22832 0 805300 -485.22843 -485.22843 2.5189661 4.8620495 6.7803997 -4.085551 -485.22843 0 805400 -485.22843 -485.22843 -0.20403176 2.5845061 -2.3626097 -0.8339917 -485.22843 0 805500 -485.22843 -485.22843 -0.0084742988 0.11437416 0.0022038262 -0.14200089 -485.22843 0 805600 -485.22843 -485.22843 0.0044809983 0.0018655507 0.0022814156 0.0092960287 -485.22843 0 805700 -485.22843 -485.22843 -8.8759424e-05 -0.00018719591 -0.00027575016 0.0001966678 -485.22843 0 805800 -485.22843 -485.22843 -2.4400154e-06 -2.6853589e-05 4.0044871e-05 -2.0511329e-05 -485.22843 0 805900 -485.22843 -485.22843 5.2641598e-09 3.1790571e-09 3.8359573e-09 8.7774649e-09 -485.22843 0 805959 -485.22843 -485.22843 2.9514161e-09 -6.7628375e-09 -4.0947305e-09 1.9711816e-08 -485.22843 0 Loop time of 17.0257 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.218449266 -485.228429697 -485.228429697 Force two-norm initial, final = 1.94633 2.44291e-11 Force max component initial, final = 1.78417 1.56929e-11 Final line search alpha, max atom move = 1 1.56929e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.525 | 14.525 | 14.525 | 0.0 | 85.31 Neigh | 0.81164 | 0.81164 | 0.81164 | 0.0 | 4.77 Comm | 0.46067 | 0.46067 | 0.46067 | 0.0 | 2.71 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.01 Other | | 1.226 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 91 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 : 805959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805959 -485.44592 -485.44592 -476.44154 545.17514 302.73951 -2277.2393 -485.44592 0 806000 -485.45575 -485.45575 64.145913 222.41382 -98.89381 68.917729 -485.45575 0 806100 -485.45657 -485.45657 32.060492 -5.9960224 58.911907 43.26559 -485.45657 0 806200 -485.4566 -485.4566 -7.1522848 -5.5338811 -12.635319 -3.287654 -485.4566 0 806300 -485.4566 -485.4566 -0.49451695 2.3470347 1.4139409 -5.2445264 -485.4566 0 806400 -485.4566 -485.4566 -0.043820789 -0.39705117 -0.20155219 0.467141 -485.4566 0 806444 -485.4566 -485.4566 -0.0010327716 0.00041355727 0.0069346199 -0.010446492 -485.4566 0 Loop time of 10.3597 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.445915689 -485.456603813 -485.456603813 Force two-norm initial, final = 1.96899 1.29913e-05 Force max component initial, final = 1.812 8.31406e-06 Final line search alpha, max atom move = 1 8.31406e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6342 | 8.6342 | 8.6342 | 0.0 | 83.34 Neigh | 0.73476 | 0.73476 | 0.73476 | 0.0 | 7.09 Comm | 0.28313 | 0.28313 | 0.28313 | 0.0 | 2.73 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.01 Other | | 0.7063 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806444 -485.67348 -485.67348 -470.77588 434.4328 382.24524 -2229.0057 -485.67348 0 806500 -485.68363 -485.68363 50.787587 297.95839 79.580976 -225.17661 -485.68363 0 806600 -485.68404 -485.68404 -15.628173 -19.512483 -9.2562217 -18.115815 -485.68404 0 806700 -485.68404 -485.68404 1.2898379 -0.40207973 3.1007717 1.1708217 -485.68404 0 806800 -485.68404 -485.68404 0.093204313 -0.81812953 -1.9221851 3.0199275 -485.68404 0 806900 -485.68404 -485.68404 -0.00030649769 -0.064350177 0.12661573 -0.06318505 -485.68404 0 806974 -485.68404 -485.68404 -0.021309485 -0.02882033 -0.014782567 -0.020325559 -485.68404 0 Loop time of 11.1166 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.673479315 -485.684043716 -485.684043716 Force two-norm initial, final = 1.9225 3.05762e-05 Force max component initial, final = 1.77303 2.29125e-05 Final line search alpha, max atom move = 1 2.29125e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5209 | 9.5209 | 9.5209 | 0.0 | 85.65 Neigh | 0.73483 | 0.73483 | 0.73483 | 0.0 | 6.61 Comm | 0.32635 | 0.32635 | 0.32635 | 0.0 | 2.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.5331 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 806974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806974 -485.88945 -485.88945 -437.16116 288.17399 473.63169 -2073.2892 -485.88945 0 807000 -485.89782 -485.89782 87.643794 158.37855 348.51717 -243.96433 -485.89782 0 807100 -485.89889 -485.89889 -22.507141 -27.496675 -88.477259 48.45251 -485.89889 0 807200 -485.89892 -485.89892 0.33978718 1.0265798 -0.99530434 0.98808613 -485.89892 0 807300 -485.89892 -485.89892 0.19897333 -0.48749699 0.47223352 0.61218346 -485.89892 0 807400 -485.89892 -485.89892 -0.010436793 -0.036803621 -0.027264368 0.032757611 -485.89892 0 807447 -485.89892 -485.89892 4.7468193e-05 0.00039079108 -0.00031358797 6.5201475e-05 -485.89892 0 Loop time of 10.2595 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.889446622 -485.898922657 -485.898922657 Force two-norm initial, final = 1.79285 7.74165e-07 Force max component initial, final = 1.64864 3.10609e-07 Final line search alpha, max atom move = 1 3.10609e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3398 | 8.3398 | 8.3398 | 0.0 | 81.29 Neigh | 0.97484 | 0.97484 | 0.97484 | 0.0 | 9.50 Comm | 0.44339 | 0.44339 | 0.44339 | 0.0 | 4.32 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.5002 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 126 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 : 807447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807447 -486.0818 -486.0818 -397.80132 72.97214 569.16847 -1835.5446 -486.0818 0 807500 -486.08904 -486.08904 175.49441 235.80292 92.745491 197.93481 -486.08904 0 807600 -486.08929 -486.08929 -2.604673 0.25365484 5.439748 -13.507422 -486.08929 0 807700 -486.0893 -486.0893 -0.021731095 -0.10488179 -0.16854556 0.20823406 -486.0893 0 807800 -486.0893 -486.0893 0.069720334 0.17258595 0.077993021 -0.041417972 -486.0893 0 807900 -486.0893 -486.0893 0.012377567 0.019452797 0.0091693994 0.0085105039 -486.0893 0 808000 -486.0893 -486.0893 -4.5452873e-05 -6.2196444e-05 -6.0580622e-05 -1.3581552e-05 -486.0893 0 808100 -486.0893 -486.0893 -6.2651905e-07 8.6335535e-07 3.0606299e-06 -5.8035424e-06 -486.0893 0 808200 -486.0893 -486.0893 3.0440078e-09 -5.1400068e-09 -2.8290878e-08 4.2562909e-08 -486.0893 0 808300 -486.0893 -486.0893 2.5942016e-08 5.9148538e-08 1.3798382e-08 4.8791278e-09 -486.0893 0 808399 -486.0893 -486.0893 -9.1902742e-09 -1.0202037e-08 1.6309739e-08 -3.3678524e-08 -486.0893 0 Loop time of 19.0435 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.081801338 -486.089296262 -486.089296262 Force two-norm initial, final = 1.6045 3.26429e-11 Force max component initial, final = 1.45917 2.67792e-11 Final line search alpha, max atom move = 1 2.67792e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.701 | 16.701 | 16.701 | 0.0 | 87.70 Neigh | 0.6319 | 0.6319 | 0.6319 | 0.0 | 3.32 Comm | 0.45555 | 0.45555 | 0.45555 | 0.0 | 2.39 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.01 Other | | 1.252 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 808399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808399 -486.23884 -486.23884 -329.11199 -173.56093 668.76296 -1482.538 -486.23884 0 808400 -486.2392 -486.2392 242.92703 135.4703 322.07499 271.23579 -486.2392 0 808500 -486.24378 -486.24378 -16.68974 -14.617433 -6.3092483 -29.142538 -486.24378 0 808600 -486.24388 -486.24388 0.39133351 0.63703362 -3.2051919 3.7421588 -486.24388 0 808700 -486.24388 -486.24388 1.0230304 1.8017917 1.574144 -0.30684456 -486.24388 0 808800 -486.24388 -486.24388 0.21278024 -0.41265302 0.029938418 1.0210553 -486.24388 0 808900 -486.24388 -486.24388 0.0016242891 0.0005004259 -0.0019545046 0.0063269459 -486.24388 0 809000 -486.24388 -486.24388 0.0030615475 0.0058026449 -0.002796086 0.0061780836 -486.24388 0 809100 -486.24388 -486.24388 0.00040563508 -3.6484186e-06 9.063274e-05 0.0011299209 -486.24388 0 809200 -486.24388 -486.24388 -2.1335071e-07 -7.6545077e-07 1.1978516e-07 5.6135013e-09 -486.24388 0 809232 -486.24388 -486.24388 8.6237387e-08 1.3159393e-07 8.0397942e-08 4.6720291e-08 -486.24388 0 Loop time of 16.8025 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.238835717 -486.243884989 -486.243884989 Force two-norm initial, final = 1.35913 1.40507e-10 Force max component initial, final = 1.17826 1.04567e-10 Final line search alpha, max atom move = 1 1.04567e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.812 | 14.812 | 14.812 | 0.0 | 88.15 Neigh | 0.63473 | 0.63473 | 0.63473 | 0.0 | 3.78 Comm | 0.35651 | 0.35651 | 0.35651 | 0.0 | 2.12 Output | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.12 Modify | 0.0018635 | 0.0018635 | 0.0018635 | 0.0 | 0.01 Other | | 0.9767 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 809232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809232 -486.35201 -486.35201 -225.55574 -401.93656 761.14132 -1035.872 -486.35201 0 809300 -486.35457 -486.35457 -7.4857987 23.302141 -49.753186 3.9936484 -486.35457 0 809400 -486.35465 -486.35465 0.1315994 -0.10634159 0.13488507 0.36625472 -486.35465 0 809500 -486.35465 -486.35465 0.7896981 0.020696289 4.1883803 -1.8399822 -486.35465 0 809600 -486.35466 -486.35466 -0.092602549 -0.15434099 -0.023560123 -0.099906533 -486.35466 0 809675 -486.35466 -486.35466 0.00043659231 -0.00023502746 -0.00030603522 0.0018508396 -486.35466 0 Loop time of 9.32489 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.352014836 -486.354655094 -486.354655094 Force two-norm initial, final = 1.10755 1.5094e-06 Force max component initial, final = 0.823103 1.4709e-06 Final line search alpha, max atom move = 1 1.4709e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6625 | 7.6625 | 7.6625 | 0.0 | 82.17 Neigh | 0.84102 | 0.84102 | 0.84102 | 0.0 | 9.02 Comm | 0.28554 | 0.28554 | 0.28554 | 0.0 | 3.06 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.5347 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 86 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 : 809675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809675 -486.417 -486.417 -109.81712 -581.96666 835.70484 -583.18954 -486.417 0 809700 -486.41791 -486.41791 -14.567795 -78.474876 -55.700599 90.472091 -486.41791 0 809800 -486.41799 -486.41799 1.1907031 7.5432447 -3.4301641 -0.54097124 -486.41799 0 809900 -486.418 -486.418 0.0455726 0.52902448 -1.0489452 0.65663849 -486.418 0 810000 -486.418 -486.418 0.32926361 0.25288105 -0.42444116 1.1593509 -486.418 0 810100 -486.418 -486.418 -0.18213937 0.068876085 -0.58219239 -0.033101814 -486.418 0 810200 -486.418 -486.418 -0.003805821 -0.025536116 0.0049105646 0.0092080884 -486.418 0 810300 -486.418 -486.418 -9.3948035e-06 9.9721414e-06 -0.00012428785 8.6131296e-05 -486.418 0 810400 -486.418 -486.418 -5.6700892e-07 -1.0941865e-05 8.5600347e-06 6.80804e-07 -486.418 0 810495 -486.418 -486.418 -2.2585787e-08 -4.0311436e-08 -1.1775142e-08 -1.5670782e-08 -486.418 0 Loop time of 16.4341 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 = -486.416999592 -486.417996783 -486.417996783 Force two-norm initial, final = 0.946752 3.6075e-11 Force max component initial, final = 0.663965 3.20328e-11 Final line search alpha, max atom move = 1 3.20328e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.465 | 14.465 | 14.465 | 0.0 | 88.02 Neigh | 0.61259 | 0.61259 | 0.61259 | 0.0 | 3.73 Comm | 0.34272 | 0.34272 | 0.34272 | 0.0 | 2.09 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.01 Other | | 1.012 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 810495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810495 -486.43556 -486.43556 -36.860919 -819.78652 874.07448 -164.87072 -486.43556 0 810500 -486.43585 -486.43585 1.7813299 -25.603386 -93.026803 123.97418 -486.43585 0 810600 -486.43589 -486.43589 -3.061912 -3.3691949 -8.5556639 2.7391227 -486.43589 0 810700 -486.43589 -486.43589 0.26645255 -0.48407019 0.46225217 0.82117567 -486.43589 0 810800 -486.43589 -486.43589 0.2787307 0.40697657 0.22895752 0.20025801 -486.43589 0 810852 -486.43589 -486.43589 0.0016391355 0.010845929 -0.0040059342 -0.0019225885 -486.43589 0 Loop time of 7.14085 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.435563063 -486.435891971 -486.435891971 Force two-norm initial, final = 0.962573 4.8703e-05 Force max component initial, final = 0.694407 1.04506e-05 Final line search alpha, max atom move = 1 1.04506e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.165 | 6.165 | 6.165 | 0.0 | 86.33 Neigh | 0.25941 | 0.25941 | 0.25941 | 0.0 | 3.63 Comm | 0.20799 | 0.20799 | 0.20799 | 0.0 | 2.91 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.017164 | 0.017164 | 0.017164 | 0.0 | 0.24 Other | | 0.4911 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 28 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 : 810852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810852 -486.415 -486.415 43.86817 -939.67795 875.44529 195.83717 -486.415 0 810900 -486.41537 -486.41537 2.7782673 10.012537 -20.860513 19.182778 -486.41537 0 811000 -486.41538 -486.41538 1.5828098 -0.68810232 2.4169718 3.0195599 -486.41538 0 811100 -486.41538 -486.41538 -2.2747358 -1.151992 -1.1775986 -4.4946169 -486.41538 0 811200 -486.41538 -486.41538 0.3756157 -0.39983217 0.34466691 1.1820124 -486.41538 0 811300 -486.41538 -486.41538 0.0068935761 0.0071348804 0.0046293122 0.0089165357 -486.41538 0 811400 -486.41538 -486.41538 0.0010475973 0.00085668016 0.00090836763 0.0013777442 -486.41538 0 811500 -486.41538 -486.41538 2.5786106e-06 -7.798932e-06 8.7390106e-06 6.7957533e-06 -486.41538 0 811600 -486.41538 -486.41538 -8.0307016e-09 4.1729342e-08 1.1598817e-08 -7.7420264e-08 -486.41538 0 811700 -486.41538 -486.41538 1.5895027e-08 1.9682202e-08 2.8698299e-08 -6.9541836e-10 -486.41538 0 811701 -486.41538 -486.41538 -5.4577822e-11 -4.5855847e-09 2.1191869e-09 2.3026643e-09 -486.41538 0 Loop time of 16.56 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.415003681 -486.415377726 -486.415377726 Force two-norm initial, final = 1.03378 5.93201e-12 Force max component initial, final = 0.746511 3.64444e-12 Final line search alpha, max atom move = 1 3.64444e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.82 | 14.82 | 14.82 | 0.0 | 89.49 Neigh | 0.091635 | 0.091635 | 0.091635 | 0.0 | 0.55 Comm | 0.49088 | 0.49088 | 0.49088 | 0.0 | 2.96 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 1.155 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 811701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811701 -486.36629 -486.36629 87.18134 -999.72276 808.91237 452.35442 -486.36629 0 811800 -486.36702 -486.36702 6.6568409 9.1232975 17.644275 -6.7970501 -486.36702 0 811900 -486.36702 -486.36702 0.64038193 0.55378961 0.16850569 1.1988505 -486.36702 0 812000 -486.36702 -486.36702 -0.21134463 -0.16199253 -0.34899544 -0.12304591 -486.36702 0 812100 -486.36702 -486.36702 -0.0098595514 -0.0042665994 -0.0052126367 -0.020099418 -486.36702 0 812200 -486.36702 -486.36702 7.802035e-07 4.7705271e-07 1.0392007e-06 8.2435707e-07 -486.36702 0 812300 -486.36702 -486.36702 2.532901e-09 7.7281224e-09 2.7786129e-09 -2.9080321e-09 -486.36702 0 812340 -486.36702 -486.36702 -5.2789432e-09 -1.6997566e-09 -9.6209379e-09 -4.5161353e-09 -486.36702 0 Loop time of 12.5888 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.366290517 -486.367024148 -486.367024148 Force two-norm initial, final = 1.09036 9.56052e-12 Force max component initial, final = 0.794231 7.64124e-12 Final line search alpha, max atom move = 1 7.64124e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 88.62 Neigh | 0.24029 | 0.24029 | 0.24029 | 0.0 | 1.91 Comm | 0.28364 | 0.28364 | 0.28364 | 0.0 | 2.25 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.03815 | 0.03815 | 0.03815 | 0.0 | 0.30 Other | | 0.8698 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 812340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812340 -486.30154 -486.30154 126.43504 -961.8639 732.62994 608.53909 -486.30154 0 812400 -486.30257 -486.30257 -3.0211762 6.7374898 3.7956328 -19.596651 -486.30257 0 812500 -486.30259 -486.30259 -2.9456216 -1.7737935 -3.8115998 -3.2514715 -486.30259 0 812600 -486.3026 -486.3026 -0.79304808 0.45063863 -1.9238616 -0.90592125 -486.3026 0 812700 -486.3026 -486.3026 -0.022103745 -0.037664953 -0.03318886 0.0045425793 -486.3026 0 812800 -486.3026 -486.3026 -0.018651931 -0.095997402 0.1218675 -0.081825893 -486.3026 0 812900 -486.3026 -486.3026 -0.034999248 -0.080416279 -0.0070651233 -0.017516342 -486.3026 0 813000 -486.3026 -486.3026 0.027261191 0.012225647 0.032591824 0.036966103 -486.3026 0 813100 -486.3026 -486.3026 -0.0091912231 -0.009209586 -0.0088187782 -0.0095453051 -486.3026 0 813200 -486.3026 -486.3026 -7.3600429e-08 -1.8054785e-07 -1.7557821e-07 1.3532478e-07 -486.3026 0 813300 -486.3026 -486.3026 -1.931957e-08 -1.1385685e-08 -3.6537796e-08 -1.0035229e-08 -486.3026 0 813312 -486.3026 -486.3026 -1.0820938e-08 -1.8142153e-08 -2.7875699e-08 1.3555037e-08 -486.3026 0 Loop time of 19.1428 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.30154173 -486.302595304 -486.302595304 Force two-norm initial, final = 1.08843 3.09017e-11 Force max component initial, final = 0.764189 2.21422e-11 Final line search alpha, max atom move = 1 2.21422e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.975 | 16.975 | 16.975 | 0.0 | 88.68 Neigh | 0.26175 | 0.26175 | 0.26175 | 0.0 | 1.37 Comm | 0.59705 | 0.59705 | 0.59705 | 0.0 | 3.12 Output | 0.016893 | 0.016893 | 0.016893 | 0.0 | 0.09 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.12 Other | | 1.269 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 813312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813312 -486.23224 -486.23224 153.65006 -863.40948 645.39172 678.96794 -486.23224 0 813400 -486.23338 -486.23338 -35.402686 -43.496452 -28.050745 -34.660861 -486.23338 0 813500 -486.23338 -486.23338 -0.27638731 -0.19496712 -0.25602376 -0.37817105 -486.23338 0 813600 -486.23338 -486.23338 -0.10142085 -0.010280468 -0.15969049 -0.13429161 -486.23338 0 813700 -486.23338 -486.23338 -0.14075246 -0.15806962 -0.075816231 -0.18837154 -486.23338 0 813800 -486.23338 -486.23338 -0.00040642587 -0.0013732117 -0.0011910345 0.0013449686 -486.23338 0 813900 -486.23338 -486.23338 -1.435187e-06 1.18459e-05 -1.3041851e-05 -3.1096097e-06 -486.23338 0 814000 -486.23338 -486.23338 1.678996e-08 -3.2143279e-08 8.6666888e-08 -4.1537277e-09 -486.23338 0 814037 -486.23338 -486.23338 -5.7841127e-08 -2.9558034e-07 2.0661985e-08 1.0139497e-07 -486.23338 0 Loop time of 14.2442 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.232237316 -486.233383908 -486.233383908 Force two-norm initial, final = 1.02831 2.51796e-10 Force max component initial, final = 0.686018 2.34948e-10 Final line search alpha, max atom move = 1 2.34948e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 90.31 Neigh | 0.24902 | 0.24902 | 0.24902 | 0.0 | 1.75 Comm | 0.27857 | 0.27857 | 0.27857 | 0.0 | 1.96 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.15 Other | | 0.8308 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 814037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814037 -486.16793 -486.16793 168.30915 -701.21572 542.65453 663.48866 -486.16793 0 814100 -486.1689 -486.1689 -0.03436035 32.819343 -28.463262 -4.4591626 -486.1689 0 814200 -486.16892 -486.16892 -1.5955602 0.65692217 -0.30488624 -5.1387165 -486.16892 0 814300 -486.16893 -486.16893 -1.3850769 -1.5510811 -1.519274 -1.0848755 -486.16893 0 814400 -486.16893 -486.16893 -0.024309169 -0.055294313 0.02538222 -0.043015413 -486.16893 0 814500 -486.16893 -486.16893 -1.9572227e-07 -2.4408716e-07 8.2728626e-06 -8.6159422e-06 -486.16893 0 814600 -486.16893 -486.16893 -6.7278687e-08 -1.3424844e-07 4.7082993e-08 -1.1467062e-07 -486.16893 0 814642 -486.16893 -486.16893 -9.9915789e-09 3.4572342e-08 -2.223452e-08 -4.2312559e-08 -486.16893 0 Loop time of 11.9913 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.167934499 -486.168925599 -486.168925599 Force two-norm initial, final = 0.896285 4.99287e-11 Force max component initial, final = 0.557195 3.36196e-11 Final line search alpha, max atom move = 1 3.36196e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 87.64 Neigh | 0.35215 | 0.35215 | 0.35215 | 0.0 | 2.94 Comm | 0.2127 | 0.2127 | 0.2127 | 0.0 | 1.77 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.038076 | 0.038076 | 0.038076 | 0.0 | 0.32 Other | | 0.8785 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 814642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814642 -486.11586 -486.11586 118.25555 -550.16708 385.20669 519.72705 -486.11586 0 814700 -486.11648 -486.11648 -18.998457 -3.200207 -24.570747 -29.224416 -486.11648 0 814800 -486.11649 -486.11649 -0.52941926 -0.4086392 -0.44927316 -0.73034542 -486.11649 0 814900 -486.11649 -486.11649 0.10157134 -0.23668404 0.40594093 0.13545712 -486.11649 0 814994 -486.11649 -486.11649 0.021781083 0.0089646847 0.019204628 0.037173938 -486.11649 0 Loop time of 7.0952 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.115861385 -486.116486913 -486.116486913 Force two-norm initial, final = 0.688722 3.43316e-05 Force max component initial, final = 0.437211 2.95397e-05 Final line search alpha, max atom move = 1 2.95397e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.293 | 6.293 | 6.293 | 0.0 | 88.69 Neigh | 0.21009 | 0.21009 | 0.21009 | 0.0 | 2.96 Comm | 0.1672 | 0.1672 | 0.1672 | 0.0 | 2.36 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.4239 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 814994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814994 -486.08086 -486.08086 69.71138 -360.74735 237.06589 332.8156 -486.08086 0 815000 -486.08105 -486.08105 28.643931 31.565869 31.371456 22.994469 -486.08105 0 815100 -486.08113 -486.08113 0.66398848 1.1475534 -1.1808509 2.0252629 -486.08113 0 815200 -486.08113 -486.08113 0.24712667 -0.60932875 -0.2196851 1.5703939 -486.08113 0 815300 -486.08113 -486.08113 0.33289516 0.19353947 0.52215153 0.28299448 -486.08113 0 815400 -486.08113 -486.08113 -0.4942765 -0.34316579 -0.56422969 -0.57543402 -486.08113 0 815500 -486.08113 -486.08113 -0.002516657 -0.0034007539 -0.0024291057 -0.0017201114 -486.08113 0 815600 -486.08113 -486.08113 8.8246852e-06 -1.3956996e-05 -7.3579263e-06 4.7788978e-05 -486.08113 0 815700 -486.08113 -486.08113 7.561487e-07 9.5459737e-07 4.675731e-07 8.4627562e-07 -486.08113 0 815746 -486.08113 -486.08113 1.2518442e-07 3.23419e-07 -7.264975e-08 1.2478402e-07 -486.08113 0 Loop time of 14.7098 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.080864615 -486.081134786 -486.081134786 Force two-norm initial, final = 0.442823 3.44307e-10 Force max component initial, final = 0.2867 2.57076e-10 Final line search alpha, max atom move = 1 2.57076e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 86.17 Neigh | 0.4403 | 0.4403 | 0.4403 | 0.0 | 2.99 Comm | 0.45206 | 0.45206 | 0.45206 | 0.0 | 3.07 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.15 Other | | 1.12 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 815746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815746 -486.06588 -486.06588 31.156819 -149.60983 104.89506 138.18522 -486.06588 0 815800 -486.06593 -486.06593 -0.2023189 0.0036682501 -1.5708354 0.96021041 -486.06593 0 815900 -486.06593 -486.06593 -0.93474468 -0.22347993 -1.0878804 -1.4928738 -486.06593 0 816000 -486.06593 -486.06593 -0.29685864 -0.35081671 -0.15189944 -0.38785976 -486.06593 0 816100 -486.06593 -486.06593 -0.60438175 -0.65046343 -0.6555983 -0.50708352 -486.06593 0 816200 -486.06593 -486.06593 0.0026690776 -0.033355471 0.031153431 0.010209272 -486.06593 0 816241 -486.06593 -486.06593 0.0033264337 0.0063875943 0.00059767284 0.002994034 -486.06593 0 Loop time of 9.54293 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.065880717 -486.065934396 -486.065934396 Force two-norm initial, final = 0.186601 5.70281e-06 Force max component initial, final = 0.118906 5.07704e-06 Final line search alpha, max atom move = 1 5.07704e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5791 | 8.5791 | 8.5791 | 0.0 | 89.90 Neigh | 0.054718 | 0.054718 | 0.054718 | 0.0 | 0.57 Comm | 0.27786 | 0.27786 | 0.27786 | 0.0 | 2.91 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.01 Other | | 0.63 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 816241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816241 -486.07225 -486.07225 -14.484514 77.97934 -57.457031 -63.975851 -486.07225 0 816300 -486.07226 -486.07226 3.5947194 3.9078231 4.0581611 2.8181741 -486.07226 0 816400 -486.07226 -486.07226 -0.8304848 -1.803339 0.84264581 -1.5307612 -486.07226 0 816500 -486.07227 -486.07227 -0.030407817 0.068445207 -0.071556808 -0.088111849 -486.07227 0 816600 -486.07227 -486.07227 -0.021119363 -0.020560424 -0.022385279 -0.020412386 -486.07227 0 816689 -486.07227 -486.07227 -4.5915175e-06 -4.9634363e-05 -0.00065976657 0.00069562638 -486.07227 0 Loop time of 8.66918 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 = -486.072246446 -486.072265045 -486.072265045 Force two-norm initial, final = 0.0954703 7.65133e-07 Force max component initial, final = 0.0619769 5.52879e-07 Final line search alpha, max atom move = 1 5.52879e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8261 | 7.8261 | 7.8261 | 0.0 | 90.27 Neigh | 0.10379 | 0.10379 | 0.10379 | 0.0 | 1.20 Comm | 0.19631 | 0.19631 | 0.19631 | 0.0 | 2.26 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.5419 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816689 -486.09944 -486.09944 -63.00396 288.14819 -208.05082 -269.10925 -486.09944 0 816700 -486.09959 -486.09959 5.1563451 -1.8331611 7.5513945 9.7508019 -486.09959 0 816800 -486.09962 -486.09962 -1.0208025 -0.28979398 -0.90037991 -1.8722336 -486.09962 0 816900 -486.09962 -486.09962 -0.60805927 -2.1225361 -0.29506272 0.593421 -486.09962 0 817000 -486.09962 -486.09962 0.36578053 -0.34607881 1.57053 -0.12710956 -486.09962 0 817100 -486.09962 -486.09962 -0.10689143 0.059002333 -0.20577857 -0.17389806 -486.09962 0 817200 -486.09962 -486.09962 -0.0012596708 -0.0095660111 0.006840162 -0.0010531632 -486.09962 0 817300 -486.09962 -486.09962 7.5073192e-07 -2.2261029e-05 3.0228263e-05 -5.7150385e-06 -486.09962 0 817400 -486.09962 -486.09962 -8.6261311e-08 2.0002519e-06 -1.9458364e-07 -2.0644522e-06 -486.09962 0 817500 -486.09962 -486.09962 -4.3259622e-08 -7.5551262e-08 -2.2015326e-08 -3.2212277e-08 -486.09962 0 817600 -486.09962 -486.09962 8.0934183e-10 -8.9300066e-09 -5.1792279e-10 1.1875955e-08 -486.09962 0 817692 -486.09962 -486.09962 6.1579581e-09 3.8638182e-09 1.0245086e-08 4.3649702e-09 -486.09962 0 Loop time of 19.3363 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.099441332 -486.099622236 -486.099622236 Force two-norm initial, final = 0.362025 9.88195e-12 Force max component initial, final = 0.229014 8.14285e-12 Final line search alpha, max atom move = 1 8.14285e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.36 | 17.36 | 17.36 | 0.0 | 89.78 Neigh | 0.25079 | 0.25079 | 0.25079 | 0.0 | 1.30 Comm | 0.45787 | 0.45787 | 0.45787 | 0.0 | 2.37 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.018489 | 0.018489 | 0.018489 | 0.0 | 0.10 Other | | 1.249 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 817692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817692 -486.14519 -486.14519 -90.251442 490.65022 -338.59276 -422.81178 -486.14519 0 817700 -486.14552 -486.14552 -17.652066 -50.641953 -33.302764 30.988519 -486.14552 0 817800 -486.14565 -486.14565 -20.100538 -21.596443 -6.7328412 -31.972329 -486.14565 0 817900 -486.14566 -486.14566 0.98184392 2.2303984 0.45812769 0.25700567 -486.14566 0 818000 -486.14566 -486.14566 0.084302694 0.14366046 0.034733121 0.074514504 -486.14566 0 818100 -486.14566 -486.14566 4.1750884e-05 -0.00016889561 -0.00031701113 0.00061115939 -486.14566 0 818102 -486.14566 -486.14566 0.0011891615 -0.0016953788 0.0040794996 0.0011833635 -486.14566 0 Loop time of 8.36609 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.145185253 -486.14565601 -486.14565601 Force two-norm initial, final = 0.593155 3.8965e-06 Force max component initial, final = 0.389945 3.24239e-06 Final line search alpha, max atom move = 1 3.24239e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0624 | 7.0624 | 7.0624 | 0.0 | 84.42 Neigh | 0.51216 | 0.51216 | 0.51216 | 0.0 | 6.12 Comm | 0.32537 | 0.32537 | 0.32537 | 0.0 | 3.89 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.01 Other | | 0.465 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 818102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818102 -486.20521 -486.20521 -128.7081 656.31807 -473.66108 -568.78128 -486.20521 0 818200 -486.20603 -486.20603 4.1604967 8.9754216 1.3257961 2.1802723 -486.20603 0 818300 -486.20603 -486.20603 -0.30164409 -0.2385874 0.43682966 -1.1031745 -486.20603 0 818400 -486.20603 -486.20603 -0.044525461 0.16115521 -0.046303323 -0.24842827 -486.20603 0 818500 -486.20603 -486.20603 -0.0022938517 -0.0050118854 0.044552769 -0.046422439 -486.20603 0 818600 -486.20603 -486.20603 0.002893397 0.0028449553 0.0024430248 0.0033922108 -486.20603 0 818700 -486.20603 -486.20603 4.5613918e-07 3.752993e-06 -1.6875507e-06 -6.9702477e-07 -486.20603 0 818800 -486.20603 -486.20603 -8.6037073e-08 -1.2208973e-07 -5.4551106e-08 -8.147038e-08 -486.20603 0 818900 -486.20603 -486.20603 -1.630239e-08 -1.5043283e-08 -2.6289238e-08 -7.5746484e-09 -486.20603 0 818998 -486.20603 -486.20603 3.4292244e-09 -6.5457123e-10 8.1100854e-09 2.832159e-09 -486.20603 0 Loop time of 17.3986 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 = -486.205206579 -486.206028028 -486.206028028 Force two-norm initial, final = 0.801421 7.0527e-12 Force max component initial, final = 0.521582 6.44576e-12 Final line search alpha, max atom move = 1 6.44576e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.468 | 15.468 | 15.468 | 0.0 | 88.90 Neigh | 0.28446 | 0.28446 | 0.28446 | 0.0 | 1.63 Comm | 0.44318 | 0.44318 | 0.44318 | 0.0 | 2.55 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.12 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.13 Other | | 1.16 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 818998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818998 -486.27295 -486.27295 -132.37263 809.91861 -588.32269 -618.71382 -486.27295 0 819000 -486.27318 -486.27318 -119.25564 -166.45615 -98.456297 -92.854488 -486.27318 0 819100 -486.27399 -486.27399 -9.8960266 -21.632355 -6.8377148 -1.2180099 -486.27399 0 819200 -486.274 -486.274 2.3139195 3.6506036 2.0530957 1.2380593 -486.274 0 819300 -486.274 -486.274 -2.4840946 -2.3585959 -4.4155209 -0.67816689 -486.274 0 819400 -486.274 -486.274 -0.13760488 0.045890628 0.29610366 -0.75480893 -486.274 0 819500 -486.274 -486.274 0.02993582 0.030065943 -0.00043485478 0.060176372 -486.274 0 819585 -486.274 -486.274 -0.015065255 -0.029784913 -0.021494514 0.0060836619 -486.274 0 Loop time of 12.0935 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 = -486.272949603 -486.273996145 -486.273996145 Force two-norm initial, final = 0.951044 2.98883e-05 Force max component initial, final = 0.643602 2.36595e-05 Final line search alpha, max atom move = 1 2.36595e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 83.78 Neigh | 0.97074 | 0.97074 | 0.97074 | 0.0 | 8.03 Comm | 0.41689 | 0.41689 | 0.41689 | 0.0 | 3.45 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.017606 | 0.017606 | 0.017606 | 0.0 | 0.15 Other | | 0.5562 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 819585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819585 -486.33946 -486.33946 -161.54783 871.82235 -696.98025 -659.4856 -486.33946 0 819600 -486.34041 -486.34041 2.2347721 42.483293 -12.149727 -23.629249 -486.34041 0 819700 -486.34057 -486.34057 -5.6322418 -8.8041254 -5.590927 -2.501673 -486.34057 0 819800 -486.34058 -486.34058 0.050644683 0.20097577 -0.76616205 0.71712033 -486.34058 0 819900 -486.34058 -486.34058 0.69689524 0.62760649 1.0815462 0.38153308 -486.34058 0 820000 -486.34058 -486.34058 0.26258065 0.29825638 0.20984493 0.27964065 -486.34058 0 820100 -486.34058 -486.34058 0.011541995 0.0045176034 0.010087865 0.020020516 -486.34058 0 820200 -486.34058 -486.34058 0.0022610143 -0.0022306177 -0.0099739149 0.018987576 -486.34058 0 820283 -486.34058 -486.34058 -0.0059677539 0.00023359086 -0.0043096521 -0.0138272 -486.34058 0 Loop time of 13.8826 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.339461586 -486.340577469 -486.340577469 Force two-norm initial, final = 1.04422 1.19405e-05 Force max component initial, final = 0.692742 1.09879e-05 Final line search alpha, max atom move = 1 1.09879e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 87.76 Neigh | 0.44952 | 0.44952 | 0.44952 | 0.0 | 3.24 Comm | 0.39708 | 0.39708 | 0.39708 | 0.0 | 2.86 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.13 Other | | 0.8338 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 820283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820283 -486.39423 -486.39423 -103.79436 970.48433 -778.64391 -503.22351 -486.39423 0 820300 -486.39498 -486.39498 -14.470729 -19.746094 -16.698748 -6.9673462 -486.39498 0 820400 -486.39508 -486.39508 -1.5477714 1.2731235 -10.508893 4.5924555 -486.39508 0 820500 -486.39508 -486.39508 -0.15204515 -0.4882703 -0.73557386 0.76770872 -486.39508 0 820600 -486.39508 -486.39508 0.10889805 0.18792107 -0.074245007 0.21301811 -486.39508 0 820700 -486.39508 -486.39508 -0.061312269 0.011340784 0.020835044 -0.21611263 -486.39508 0 820800 -486.39508 -486.39508 -0.0041138893 -0.0016891457 -0.0054460719 -0.0052064504 -486.39508 0 820900 -486.39508 -486.39508 -0.00036602107 -0.00028635953 -0.00047441787 -0.0003372858 -486.39508 0 820940 -486.39508 -486.39508 0.0024505718 0.0011222687 0.0034483481 0.0027810985 -486.39508 0 Loop time of 13.0119 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.394234521 -486.395077064 -486.395077064 Force two-norm initial, final = 1.07539 3.689e-06 Force max component initial, final = 0.771068 2.74048e-06 Final line search alpha, max atom move = 1 2.74048e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 87.37 Neigh | 0.4441 | 0.4441 | 0.4441 | 0.0 | 3.41 Comm | 0.43801 | 0.43801 | 0.43801 | 0.0 | 3.37 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.01 Other | | 0.7601 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 820940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820940 -486.42546 -486.42546 -83.69603 920.15277 -845.16117 -326.07969 -486.42546 0 821000 -486.42594 -486.42594 6.132096 0.45072339 12.16263 5.7829348 -486.42594 0 821100 -486.42595 -486.42595 0.70740341 3.7672507 -3.8701798 2.2251393 -486.42595 0 821200 -486.42595 -486.42595 -0.26133173 -0.1243298 -0.14246127 -0.51720411 -486.42595 0 821300 -486.42595 -486.42595 -0.0033410018 -0.02877658 -0.09092946 0.10968303 -486.42595 0 821400 -486.42595 -486.42595 -0.0046458551 -0.0052055874 -0.00014850931 -0.0085834686 -486.42595 0 821500 -486.42595 -486.42595 -0.000117359 0.0010035232 -0.00035471729 -0.0010008829 -486.42595 0 821600 -486.42595 -486.42595 -1.763728e-05 -3.6883547e-05 5.0097785e-06 -2.1038071e-05 -486.42595 0 821700 -486.42595 -486.42595 3.3315876e-07 3.6979109e-07 3.1578456e-07 3.1390064e-07 -486.42595 0 821800 -486.42595 -486.42595 -2.5936806e-09 -3.526928e-09 -5.5195877e-09 1.2654739e-09 -486.42595 0 821900 -486.42595 -486.42595 6.2408222e-09 -3.1859978e-09 1.4890328e-08 7.0181369e-09 -486.42595 0 822000 -486.42595 -486.42595 -4.7425488e-09 -3.6421065e-09 7.4367029e-09 -1.8022243e-08 -486.42595 0 822028 -486.42595 -486.42595 -1.3778961e-08 -2.2771373e-08 -1.0086249e-08 -8.4792597e-09 -486.42595 0 Loop time of 21.0407 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.425461675 -486.425949985 -486.425949985 Force two-norm initial, final = 1.02919 2.09721e-11 Force max component initial, final = 0.731035 1.80834e-11 Final line search alpha, max atom move = 1 1.80834e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 90.01 Neigh | 0.21829 | 0.21829 | 0.21829 | 0.0 | 1.04 Comm | 0.4459 | 0.4459 | 0.4459 | 0.0 | 2.12 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 0.01 Other | | 1.435 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 822028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822028 -486.42148 -486.42148 9.4805863 861.77582 -874.50393 41.169875 -486.42148 0 822100 -486.42176 -486.42176 1.0627882 1.2620773 -1.8902334 3.8165208 -486.42176 0 822200 -486.42176 -486.42176 -0.23824829 -0.28612747 -0.0038636367 -0.42475376 -486.42176 0 822300 -486.42176 -486.42176 -0.055197771 0.079061896 -0.1129233 -0.13173191 -486.42176 0 822400 -486.42176 -486.42176 -0.0043306414 -0.12874872 -0.06482364 0.18058044 -486.42176 0 822500 -486.42176 -486.42176 -1.9652923e-05 0.00033856761 -0.00033907724 -5.8449138e-05 -486.42176 0 822600 -486.42176 -486.42176 -1.8806819e-06 -2.1232314e-06 -1.9558778e-06 -1.5629364e-06 -486.42176 0 822667 -486.42176 -486.42176 -3.6513778e-09 6.0763524e-09 -1.1781749e-08 -5.2487368e-09 -486.42176 0 Loop time of 12.3042 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 = -486.421484696 -486.421762605 -486.421762605 Force two-norm initial, final = 0.976443 2.82042e-11 Force max component initial, final = 0.694737 9.36327e-12 Final line search alpha, max atom move = 1 9.36327e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 90.18 Neigh | 0.077427 | 0.077427 | 0.077427 | 0.0 | 0.63 Comm | 0.35888 | 0.35888 | 0.35888 | 0.0 | 2.92 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.7701 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 822667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822667 -486.37331 -486.37331 104.64685 693.77773 -854.51042 474.67324 -486.37331 0 822700 -486.37399 -486.37399 6.509441 6.6168289 3.3141823 9.5973119 -486.37399 0 822800 -486.37402 -486.37402 -0.74235722 -1.0584455 -1.4963456 0.32771943 -486.37402 0 822900 -486.37403 -486.37403 0.0011041096 0.30784998 0.77652519 -1.0810628 -486.37403 0 823000 -486.37403 -486.37403 0.36513794 0.38265798 -0.06588142 0.77863727 -486.37403 0 823100 -486.37403 -486.37403 0.075233837 0.086796962 0.062507545 0.076397002 -486.37403 0 823200 -486.37403 -486.37403 0.00035515475 -4.7232203e-05 0.00020886004 0.0009038364 -486.37403 0 823252 -486.37403 -486.37403 6.2895911e-05 3.2785934e-05 0.00014321888 1.268292e-05 -486.37403 0 Loop time of 11.5708 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.373310438 -486.374026586 -486.374026586 Force two-norm initial, final = 0.96118 1.21068e-07 Force max component initial, final = 0.678856 1.13824e-07 Final line search alpha, max atom move = 1 1.13824e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.083 | 10.083 | 10.083 | 0.0 | 87.14 Neigh | 0.37289 | 0.37289 | 0.37289 | 0.0 | 3.22 Comm | 0.33323 | 0.33323 | 0.33323 | 0.0 | 2.88 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.01 Other | | 0.7802 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 823252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823252 -486.27688 -486.27688 221.13349 492.30867 -792.17655 963.26836 -486.27688 0 823300 -486.27896 -486.27896 -8.0224798 -14.391583 -0.087270325 -9.5885857 -486.27896 0 823400 -486.27904 -486.27904 5.5535424 4.2329524 6.1966896 6.2309852 -486.27904 0 823500 -486.27904 -486.27904 0.73569867 1.3078131 0.50759419 0.39168868 -486.27904 0 823600 -486.27904 -486.27904 -0.65906998 -0.94116429 0.46116034 -1.497206 -486.27904 0 823700 -486.27904 -486.27904 0.20645434 0.43132125 0.084965693 0.10307608 -486.27904 0 823800 -486.27904 -486.27904 0.017079959 0.032986123 -0.0019632447 0.020216997 -486.27904 0 823900 -486.27904 -486.27904 0.0014715571 0.0049508712 -0.0022839242 0.0017477243 -486.27904 0 824000 -486.27904 -486.27904 -6.4554879e-05 -6.187674e-05 -7.0155197e-05 -6.1632699e-05 -486.27904 0 824100 -486.27904 -486.27904 -2.5719063e-08 -2.3517081e-08 -3.4972865e-08 -1.8667242e-08 -486.27904 0 824200 -486.27904 -486.27904 -2.3438509e-08 -3.5442036e-08 -1.4693302e-08 -2.018019e-08 -486.27904 0 824300 -486.27904 -486.27904 -5.6284995e-10 2.0312936e-09 -9.3695878e-09 5.6497444e-09 -486.27904 0 824369 -486.27904 -486.27904 3.186515e-09 4.5200629e-09 2.0704104e-09 2.9690716e-09 -486.27904 0 Loop time of 21.7722 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.276882802 -486.279043894 -486.279043894 Force two-norm initial, final = 1.09591 5.17687e-12 Force max component initial, final = 0.765301 3.59096e-12 Final line search alpha, max atom move = 1 3.59096e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 88.94 Neigh | 0.62907 | 0.62907 | 0.62907 | 0.0 | 2.89 Comm | 0.5453 | 0.5453 | 0.5453 | 0.0 | 2.50 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.01 Other | | 1.23 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 824369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824369 -486.13428 -486.13428 311.0575 275.87152 -735.80743 1393.1084 -486.13428 0 824400 -486.13817 -486.13817 41.226237 55.584808 23.486367 44.607535 -486.13817 0 824500 -486.13861 -486.13861 7.288783 2.395459 4.8336216 14.637268 -486.13861 0 824600 -486.13862 -486.13862 2.7978363 3.9995293 2.3688502 2.0251294 -486.13862 0 824700 -486.13862 -486.13862 0.19057893 0.7665832 -0.61482241 0.41997601 -486.13862 0 824800 -486.13862 -486.13862 0.61271206 0.91814274 0.2542922 0.66570125 -486.13862 0 824900 -486.13862 -486.13862 -0.071157047 0.10823712 -0.1549298 -0.16677846 -486.13862 0 825000 -486.13862 -486.13862 0.0003500055 -0.0099715118 -0.010071019 0.021092547 -486.13862 0 825100 -486.13862 -486.13862 2.1520177e-05 1.9669537e-05 2.4846672e-05 2.0044321e-05 -486.13862 0 825166 -486.13862 -486.13862 2.7886258e-07 1.2925414e-06 5.2185831e-06 -5.6745367e-06 -486.13862 0 Loop time of 15.5905 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13428151 -486.138616014 -486.138616014 Force two-norm initial, final = 1.32726 6.34826e-09 Force max component initial, final = 1.10694 4.50806e-09 Final line search alpha, max atom move = 1 4.50806e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.017 | 14.017 | 14.017 | 0.0 | 89.91 Neigh | 0.24047 | 0.24047 | 0.24047 | 0.0 | 1.54 Comm | 0.31838 | 0.31838 | 0.31838 | 0.0 | 2.04 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.14 Other | | 0.9922 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 825166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825166 -485.95248 -485.95248 414.2278 32.609143 -636.7202 1846.7945 -485.95248 0 825200 -485.95912 -485.95912 -21.34366 81.977898 43.175595 -189.18447 -485.95912 0 825300 -485.95952 -485.95952 0.83019117 3.56429 7.1970542 -8.2707707 -485.95952 0 825400 -485.95956 -485.95956 -3.8221856 -1.3861635 -4.782153 -5.2982403 -485.95956 0 825500 -485.95956 -485.95956 -0.26673102 -0.19289828 -0.36725425 -0.24004055 -485.95956 0 825600 -485.95956 -485.95956 -0.05695835 -0.012767671 -0.22978879 0.071681412 -485.95956 0 825700 -485.95956 -485.95956 -0.00035900207 -0.0008964831 0.00029868521 -0.00047920832 -485.95956 0 825800 -485.95956 -485.95956 -4.442215e-06 3.6044445e-06 7.7026084e-06 -2.4633698e-05 -485.95956 0 825900 -485.95956 -485.95956 1.2952804e-07 2.2470061e-06 -1.8953906e-06 3.6968603e-08 -485.95956 0 826000 -485.95956 -485.95956 1.3727115e-08 4.0228303e-08 2.8501165e-09 -1.8970751e-09 -485.95956 0 826100 -485.95956 -485.95956 2.4211341e-08 1.5246149e-08 3.7603295e-08 1.978458e-08 -485.95956 0 826134 -485.95956 -485.95956 -4.515473e-09 -6.2524855e-09 -7.5833336e-09 2.8940014e-10 -485.95956 0 Loop time of 19.2449 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.95247982 -485.959561809 -485.959561809 Force two-norm initial, final = 1.62964 1.0869e-11 Force max component initial, final = 1.46769 6.02914e-12 Final line search alpha, max atom move = 1 6.02914e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.398 | 16.398 | 16.398 | 0.0 | 85.21 Neigh | 0.7947 | 0.7947 | 0.7947 | 0.0 | 4.13 Comm | 0.50473 | 0.50473 | 0.50473 | 0.0 | 2.62 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.043053 | 0.043053 | 0.043053 | 0.0 | 0.22 Other | | 1.504 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 104 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 : 826134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826134 -485.7429 -485.7429 480.33071 -213.56847 -525.13329 2179.6939 -485.7429 0 826200 -485.75227 -485.75227 -10.448135 -45.664442 0.7938568 13.526181 -485.75227 0 826300 -485.75239 -485.75239 1.3821843 -0.52937793 3.1466865 1.5292444 -485.75239 0 826400 -485.75239 -485.75239 0.84137174 -0.80920968 2.9494932 0.38383165 -485.75239 0 826500 -485.75239 -485.75239 -0.074586281 -0.23113435 0.024582308 -0.017206796 -485.75239 0 826600 -485.75239 -485.75239 0.0007565421 0.00065858624 0.00069908372 0.00091195634 -485.75239 0 826700 -485.75239 -485.75239 1.5786869e-08 1.0992184e-07 -1.2059523e-07 5.803399e-08 -485.75239 0 826800 -485.75239 -485.75239 -3.1498956e-09 -1.4101874e-08 -8.2882193e-09 1.2940406e-08 -485.75239 0 826864 -485.75239 -485.75239 -1.6543561e-08 1.0676168e-08 1.5929952e-08 -7.6236802e-08 -485.75239 0 Loop time of 14.3277 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.742899419 -485.752390684 -485.752390684 Force two-norm initial, final = 1.88168 6.29812e-11 Force max component initial, final = 1.73266 6.05869e-11 Final line search alpha, max atom move = 1 6.05869e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 89.43 Neigh | 0.49016 | 0.49016 | 0.49016 | 0.0 | 3.42 Comm | 0.4813 | 0.4813 | 0.4813 | 0.0 | 3.36 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 0.5409 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 826864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826864 -485.51813 -485.51813 496.58611 -454.22836 -433.62893 2377.6156 -485.51813 0 826900 -485.52859 -485.52859 -161.14695 -188.74044 -122.20073 -172.49967 -485.52859 0 827000 -485.52914 -485.52914 -4.9124013 -6.227928 7.8082855 -16.317561 -485.52914 0 827100 -485.52914 -485.52914 -2.3132922 -6.772651 -1.102225 0.93499934 -485.52914 0 827200 -485.52914 -485.52914 -0.34142681 0.20721626 -1.0280806 -0.20341608 -485.52914 0 827300 -485.52914 -485.52914 0.31505094 0.24020405 0.38822758 0.31672118 -485.52914 0 827400 -485.52914 -485.52914 -0.065478311 0.0012841123 -0.056554593 -0.14116445 -485.52914 0 827500 -485.52914 -485.52914 0.13017035 0.15277923 0.2268963 0.010835532 -485.52914 0 827600 -485.52914 -485.52914 -0.0026967018 -0.008418017 -0.00034020044 0.00066811214 -485.52914 0 827700 -485.52914 -485.52914 -0.00018013421 -0.00031961617 -4.2479832e-05 -0.00017830662 -485.52914 0 827800 -485.52914 -485.52914 -1.7193985e-08 -6.8346958e-09 -2.9885841e-08 -1.4861417e-08 -485.52914 0 827900 -485.52914 -485.52914 -4.970993e-08 -7.175698e-08 -1.8191767e-08 -5.9181043e-08 -485.52914 0 827923 -485.52914 -485.52914 -2.972539e-08 -3.2908566e-08 -2.6123118e-08 -3.0144487e-08 -485.52914 0 Loop time of 20.7891 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.518127216 -485.529141515 -485.529141515 Force two-norm initial, final = 2.05411 4.35045e-11 Force max component initial, final = 1.89053 2.61804e-11 Final line search alpha, max atom move = 1 2.61804e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.704 | 17.704 | 17.704 | 0.0 | 85.16 Neigh | 0.65533 | 0.65533 | 0.65533 | 0.0 | 3.15 Comm | 0.62878 | 0.62878 | 0.62878 | 0.0 | 3.02 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.01 Other | | 1.798 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 827923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827923 -485.29027 -485.29027 498.46139 -581.04709 -368.20648 2444.6377 -485.29027 0 828000 -485.3015 -485.3015 71.434616 112.06733 15.148653 87.087866 -485.3015 0 828100 -485.30163 -485.30163 -0.002646034 -2.004865 -14.50657 16.503497 -485.30163 0 828200 -485.30164 -485.30164 -0.87140935 -1.9926405 0.66060533 -1.2821929 -485.30164 0 828300 -485.30164 -485.30164 0.16322517 0.53545145 -0.55451297 0.50873703 -485.30164 0 828400 -485.30164 -485.30164 -0.16495524 -0.39444224 0.025267022 -0.1256905 -485.30164 0 828500 -485.30164 -485.30164 0.0056515287 0.011792284 0.024546657 -0.019384354 -485.30164 0 828600 -485.30164 -485.30164 0.003629564 0.028603742 -0.0023160623 -0.015398988 -485.30164 0 828700 -485.30164 -485.30164 -1.0369544e-06 6.0613609e-06 -1.029907e-06 -8.1423172e-06 -485.30164 0 828702 -485.30164 -485.30164 -5.9793929e-06 -1.3373212e-05 8.8679249e-06 -1.3432892e-05 -485.30164 0 Loop time of 15.701 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.290265876 -485.301641275 -485.301641275 Force two-norm initial, final = 2.12073 4.21574e-08 Force max component initial, final = 1.94444 1.06819e-08 Final line search alpha, max atom move = 1 1.06819e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.44 | 13.44 | 13.44 | 0.0 | 85.60 Neigh | 0.91816 | 0.91816 | 0.91816 | 0.0 | 5.85 Comm | 0.35954 | 0.35954 | 0.35954 | 0.0 | 2.29 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.14 Other | | 0.9611 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828702 -485.06917 -485.06917 497.85631 -669.41563 -272.03421 2435.0188 -485.06917 0 828800 -485.08001 -485.08001 -10.629818 -10.92215 -11.105948 -9.8613551 -485.08001 0 828900 -485.08005 -485.08005 -0.27766222 0.33967817 1.7920921 -2.9647569 -485.08005 0 829000 -485.08005 -485.08005 0.73517667 1.4976644 -0.94950274 1.6573683 -485.08005 0 829100 -485.08005 -485.08005 -1.573091 -3.1746108 0.8841079 -2.4287701 -485.08005 0 829200 -485.08005 -485.08005 -0.2411901 -0.57041105 -0.45672468 0.30356542 -485.08005 0 829300 -485.08005 -485.08005 -0.27357453 0.014380618 -0.16033802 -0.67476619 -485.08005 0 829400 -485.08005 -485.08005 -0.10031626 -0.025488074 -0.058677356 -0.21678334 -485.08005 0 829500 -485.08005 -485.08005 0.11127 0.10730619 0.068341258 0.15816255 -485.08005 0 829600 -485.08005 -485.08005 0.0052044985 0.0008264272 0.0036161929 0.011170875 -485.08005 0 829700 -485.08005 -485.08005 4.2764941e-06 -3.2954039e-05 1.8113228e-05 2.7670293e-05 -485.08005 0 829800 -485.08005 -485.08005 -6.3759147e-06 -5.5515891e-06 -8.1136978e-06 -5.4624571e-06 -485.08005 0 829900 -485.08005 -485.08005 -1.0327933e-08 -8.5534409e-08 3.6565765e-08 1.7984844e-08 -485.08005 0 830000 -485.08005 -485.08005 8.1924166e-10 1.3101269e-09 -1.1520298e-08 1.2667896e-08 -485.08005 0 830100 -485.08005 -485.08005 -3.4609304e-09 -5.5619022e-09 -1.5306587e-09 -3.2902302e-09 -485.08005 0 830102 -485.08005 -485.08005 4.590486e-09 6.3787716e-09 1.7373275e-09 5.655359e-09 -485.08005 0 Loop time of 27.2311 on 1 procs for 1400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.069165145 -485.080050059 -485.080050059 Force two-norm initial, final = 2.1179 7.44989e-12 Force max component initial, final = 1.93741 5.07814e-12 Final line search alpha, max atom move = 1 5.07814e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.296 | 23.296 | 23.296 | 0.0 | 85.55 Neigh | 0.74782 | 0.74782 | 0.74782 | 0.0 | 2.75 Comm | 0.74493 | 0.74493 | 0.74493 | 0.0 | 2.74 Output | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.00 Modify | 0.043957 | 0.043957 | 0.043957 | 0.0 | 0.16 Other | | 2.398 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 830102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830102 -485.07135 -485.07135 10.666323 -4.2417317 -49.883685 86.124385 -485.07135 0 830200 -485.07137 -485.07137 0.0077656064 -0.20811474 -0.029677023 0.26108858 -485.07137 0 830300 -485.07137 -485.07137 0.014675379 0.019135535 0.0089864398 0.015904161 -485.07137 0 830400 -485.07137 -485.07137 0.00012240643 -0.00038560346 0.001137198 -0.00038437527 -485.07137 0 830500 -485.07137 -485.07137 1.0878018e-07 -8.136217e-08 2.954562e-07 1.1224651e-07 -485.07137 0 830600 -485.07137 -485.07137 4.5727496e-09 1.1345368e-08 1.6925117e-08 -1.4552236e-08 -485.07137 0 830615 -485.07137 -485.07137 -4.6244362e-10 -3.4316353e-10 -2.98481e-09 1.9406427e-09 -485.07137 0 Loop time of 9.77811 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.071350241 -485.071365468 -485.071365468 Force two-norm initial, final = 0.0826935 4.45792e-12 Force max component initial, final = 0.068547 2.37568e-12 Final line search alpha, max atom move = 1 2.37568e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.85 | 8.85 | 8.85 | 0.0 | 90.51 Neigh | 0.12947 | 0.12947 | 0.12947 | 0.0 | 1.32 Comm | 0.2622 | 0.2622 | 0.2622 | 0.0 | 2.68 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.01 Other | | 0.5351 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 830615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830615 -484.85326 -484.85326 480.65561 -681.3344 -207.69487 2330.9961 -484.85326 0 830700 -484.8629 -484.8629 13.111058 1.8692241 -2.3679401 39.831891 -484.8629 0 830800 -484.86294 -484.86294 0.55300941 0.62622013 -3.722959 4.7557671 -484.86294 0 830900 -484.86294 -484.86294 -0.74177124 -2.9500954 0.86855679 -0.14377509 -484.86294 0 831000 -484.86294 -484.86294 0.31219575 -0.5697206 0.57476033 0.93154753 -484.86294 0 831100 -484.86294 -484.86294 0.056924137 0.042453985 0.051273106 0.077045319 -484.86294 0 831200 -484.86294 -484.86294 0.010402584 0.022301315 0.014287768 -0.0053813307 -484.86294 0 831300 -484.86294 -484.86294 2.6116276e-05 5.5950242e-05 -0.00012621904 0.00014861763 -484.86294 0 831357 -484.86294 -484.86294 2.0467115e-07 1.8533297e-09 -2.0961815e-06 2.7083416e-06 -484.86294 0 Loop time of 14.8512 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.853258613 -484.862941575 -484.862941575 Force two-norm initial, final = 2.03012 4.13568e-09 Force max component initial, final = 1.85527 2.15525e-09 Final line search alpha, max atom move = 1 2.15525e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.89 | 12.89 | 12.89 | 0.0 | 86.79 Neigh | 0.69236 | 0.69236 | 0.69236 | 0.0 | 4.66 Comm | 0.33005 | 0.33005 | 0.33005 | 0.0 | 2.22 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.15 Other | | 0.9163 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 831357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831357 -484.6673 -484.6673 444.47623 -656.67468 -141.00041 2131.1038 -484.6673 0 831400 -484.67483 -484.67483 -121.56468 -5.2765946 -250.27126 -109.14619 -484.67483 0 831500 -484.67521 -484.67521 -1.4433478 -2.5223804 -0.92607454 -0.88158852 -484.67521 0 831600 -484.67521 -484.67521 -0.38495518 -0.43523254 -0.38358397 -0.33604903 -484.67521 0 831700 -484.67521 -484.67521 -0.015384564 -0.018398678 -0.0014786245 -0.026276391 -484.67521 0 831800 -484.67521 -484.67521 -3.2466535e-05 0.00016894671 -0.0005123239 0.00024597758 -484.67521 0 831900 -484.67521 -484.67521 1.2731356e-05 8.4636112e-06 8.1791504e-07 2.891254e-05 -484.67521 0 832000 -484.67521 -484.67521 1.4062e-07 4.1811613e-07 3.4735029e-08 -3.0991155e-08 -484.67521 0 832096 -484.67521 -484.67521 1.3347912e-08 5.6081785e-08 -3.0138202e-08 1.4100153e-08 -484.67521 0 Loop time of 14.8569 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.667298841 -484.675210238 -484.675210238 Force two-norm initial, final = 1.85919 5.40659e-11 Force max component initial, final = 1.69673 4.46737e-11 Final line search alpha, max atom move = 1 4.46737e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.567 | 12.567 | 12.567 | 0.0 | 84.59 Neigh | 0.71103 | 0.71103 | 0.71103 | 0.0 | 4.79 Comm | 0.37111 | 0.37111 | 0.37111 | 0.0 | 2.50 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.00 Modify | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.12 Other | | 1.19 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 87 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 : 832096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832096 -484.50678 -484.50678 376.29976 -609.76504 -115.47434 1854.1387 -484.50678 0 832100 -484.5107 -484.5107 406.09133 806.36764 -41.295486 453.20185 -484.5107 0 832200 -484.51266 -484.51266 -19.187138 -11.319684 24.551948 -70.793677 -484.51266 0 832300 -484.51269 -484.51269 0.7079264 3.9100277 -6.6450417 4.8587932 -484.51269 0 832400 -484.51269 -484.51269 -3.1768185 -4.2162717 -0.15458241 -5.1596014 -484.51269 0 832500 -484.51269 -484.51269 0.0081217294 0.081203604 0.01012476 -0.066963176 -484.51269 0 832600 -484.51269 -484.51269 0.0017258156 -0.0022233541 0.0074121435 -1.1342694e-05 -484.51269 0 832700 -484.51269 -484.51269 6.2660817e-06 8.5961377e-05 -7.5136042e-05 7.9729098e-06 -484.51269 0 832800 -484.51269 -484.51269 1.2356737e-07 5.7331127e-06 6.8705729e-06 -1.2232983e-05 -484.51269 0 832900 -484.51269 -484.51269 2.6728876e-08 -1.0556602e-08 7.7096317e-08 1.3646912e-08 -484.51269 0 832940 -484.51269 -484.51269 -9.1155074e-09 -2.3715243e-08 -6.7108499e-10 -2.9601946e-09 -484.51269 0 Loop time of 17.095 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 = -484.506775304 -484.512693917 -484.512693917 Force two-norm initial, final = 1.62563 1.93475e-11 Force max component initial, final = 1.47667 1.88957e-11 Final line search alpha, max atom move = 1 1.88957e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.999 | 14.999 | 14.999 | 0.0 | 87.74 Neigh | 0.91067 | 0.91067 | 0.91067 | 0.0 | 5.33 Comm | 0.33744 | 0.33744 | 0.33744 | 0.0 | 1.97 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.01 Other | | 0.8456 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 111 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 : 832940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832940 -484.37468 -484.37468 295.21679 -544.34443 -100.80538 1530.8002 -484.37468 0 833000 -484.37857 -484.37857 -10.683443 -6.3760176 -16.459427 -9.2148826 -484.37857 0 833100 -484.37869 -484.37869 3.1626313 4.557229 0.70539891 4.2252661 -484.37869 0 833200 -484.37869 -484.37869 0.91965847 0.7631864 0.79985917 1.1959298 -484.37869 0 833300 -484.37869 -484.37869 -0.034328903 -0.0439563 -0.026723229 -0.032307179 -484.37869 0 833400 -484.37869 -484.37869 0.0050649412 -0.035979059 0.0045238104 0.046650073 -484.37869 0 833500 -484.37869 -484.37869 -0.0032231352 -0.0027529782 -0.0051094224 -0.001807005 -484.37869 0 833581 -484.37869 -484.37869 0.00030632253 0.00036835378 2.8322302e-05 0.0005222915 -484.37869 0 Loop time of 12.7226 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.374681961 -484.378691258 -484.378691258 Force two-norm initial, final = 1.35227 5.12289e-07 Force max component initial, final = 1.21949 4.16039e-07 Final line search alpha, max atom move = 1 4.16039e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.231 | 11.231 | 11.231 | 0.0 | 88.28 Neigh | 0.43935 | 0.43935 | 0.43935 | 0.0 | 3.45 Comm | 0.27402 | 0.27402 | 0.27402 | 0.0 | 2.15 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.017738 | 0.017738 | 0.017738 | 0.0 | 0.14 Other | | 0.7601 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 833581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833581 -484.27287 -484.27287 241.53754 -405.54775 -64.997092 1195.1575 -484.27287 0 833600 -484.27499 -484.27499 66.645837 253.19835 53.716799 -106.97764 -484.27499 0 833700 -484.27528 -484.27528 7.6278427 4.4836712 8.4433643 9.9564927 -484.27528 0 833800 -484.27528 -484.27528 1.6798791 0.38843405 3.8687245 0.78247864 -484.27528 0 833900 -484.27528 -484.27528 1.0238298 0.20583029 0.92805229 1.9376068 -484.27528 0 834000 -484.27528 -484.27528 -0.025625034 -0.25362863 0.14148169 0.035271837 -484.27528 0 834100 -484.27528 -484.27528 -0.010327954 -0.13340799 0.22069658 -0.11827245 -484.27528 0 834200 -484.27528 -484.27528 0.0094161015 0.057591322 0.023159606 -0.052502624 -484.27528 0 834300 -484.27528 -484.27528 0.00082299398 0.0015982225 -0.0021536971 0.0030244565 -484.27528 0 834400 -484.27528 -484.27528 1.2171694e-07 -1.4696849e-07 8.1393807e-07 -3.0181874e-07 -484.27528 0 834500 -484.27528 -484.27528 -1.3565305e-08 -1.3689252e-08 -1.1550629e-08 -1.5456035e-08 -484.27528 0 834535 -484.27528 -484.27528 -1.3527607e-08 -1.7870433e-08 -8.5499928e-09 -1.4162394e-08 -484.27528 0 Loop time of 18.8474 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.27286699 -484.275284951 -484.275284951 Force two-norm initial, final = 1.04952 2.4113e-11 Force max component initial, final = 0.952315 1.42434e-11 Final line search alpha, max atom move = 1 1.42434e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.626 | 16.626 | 16.626 | 0.0 | 88.21 Neigh | 0.51036 | 0.51036 | 0.51036 | 0.0 | 2.71 Comm | 0.48839 | 0.48839 | 0.48839 | 0.0 | 2.59 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0021465 | 0.0021465 | 0.0021465 | 0.0 | 0.01 Other | | 1.22 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 834535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834535 -484.20292 -484.20292 179.22175 -269.47348 -41.032676 848.17141 -484.20292 0 834600 -484.20409 -484.20409 -4.5796147 -0.18500339 1.3949777 -14.948818 -484.20409 0 834700 -484.2041 -484.2041 0.24928992 0.72081065 -0.05682814 0.083887262 -484.2041 0 834800 -484.2041 -484.2041 0.29158473 0.13786003 0.81310471 -0.076210544 -484.2041 0 834900 -484.2041 -484.2041 -0.034910218 0.11378379 -0.27356677 0.055052331 -484.2041 0 835000 -484.2041 -484.2041 0.0087728391 0.0070294478 0.0025834499 0.01670562 -484.2041 0 835050 -484.2041 -484.2041 1.2558335e-05 0.0012312277 0.0027469118 -0.0039404645 -484.2041 0 Loop time of 10.33 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.202923369 -484.204102297 -484.204102297 Force two-norm initial, final = 0.739052 3.97914e-06 Force max component initial, final = 0.675956 3.14027e-06 Final line search alpha, max atom move = 1 3.14027e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1834 | 9.1834 | 9.1834 | 0.0 | 88.90 Neigh | 0.42567 | 0.42567 | 0.42567 | 0.0 | 4.12 Comm | 0.16603 | 0.16603 | 0.16603 | 0.0 | 1.61 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.5534 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 835050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835050 -484.16536 -484.16536 112.01779 -128.72555 -20.530181 485.30911 -484.16536 0 835100 -484.16573 -484.16573 -17.747429 9.0778305 -57.030052 -5.2900656 -484.16573 0 835200 -484.16574 -484.16574 1.6073725 2.5922511 1.5562065 0.67365989 -484.16574 0 835300 -484.16574 -484.16574 0.2770202 -0.11003704 1.2921303 -0.35103268 -484.16574 0 835400 -484.16574 -484.16574 0.093423175 -0.59200453 0.51902183 0.35325223 -484.16574 0 835500 -484.16574 -484.16574 -0.0085491805 0.022310318 -0.0068908396 -0.04106702 -484.16574 0 835600 -484.16574 -484.16574 -0.0054103449 -0.011117803 -0.0093348172 0.0042215856 -484.16574 0 835700 -484.16574 -484.16574 -7.943456e-05 -0.00051533689 -3.1057776e-05 0.00030809098 -484.16574 0 835800 -484.16574 -484.16574 -1.8419521e-05 -1.1471543e-06 -5.0238697e-05 -3.872711e-06 -484.16574 0 835900 -484.16574 -484.16574 -5.5658325e-08 -4.8711531e-08 -7.6603061e-08 -4.1660382e-08 -484.16574 0 835946 -484.16574 -484.16574 -8.7860069e-09 1.6559789e-08 1.440464e-08 -5.7322449e-08 -484.16574 0 Loop time of 17.2915 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.16535574 -484.165737908 -484.165737908 Force two-norm initial, final = 0.416245 5.64221e-11 Force max component initial, final = 0.386822 4.56889e-11 Final line search alpha, max atom move = 1 4.56889e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.249 | 15.249 | 15.249 | 0.0 | 88.19 Neigh | 0.19517 | 0.19517 | 0.19517 | 0.0 | 1.13 Comm | 0.38918 | 0.38918 | 0.38918 | 0.0 | 2.25 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.01 Other | | 1.455 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 835946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835946 -484.16058 -484.16058 11.610321 -19.757844 -4.1454227 58.734231 -484.16058 0 836000 -484.16061 -484.16061 -0.072404331 3.8955946 -6.601866 2.4890584 -484.16061 0 836100 -484.16061 -484.16061 0.91884378 2.1698948 -1.7710926 2.3577292 -484.16061 0 836200 -484.16061 -484.16061 -1.1028128 -1.4889742 -1.636611 -0.18285324 -484.16061 0 836300 -484.16061 -484.16061 -0.012018283 -0.051068239 0.0042422677 0.010771123 -484.16061 0 836400 -484.16061 -484.16061 0.045435698 -0.040360618 0.10407275 0.07259496 -484.16061 0 836500 -484.16061 -484.16061 -6.2670057e-05 -0.00022104344 -2.0979529e-05 5.4012794e-05 -484.16061 0 836600 -484.16061 -484.16061 -1.8731394e-05 -2.4463958e-05 -1.7646442e-05 -1.4083783e-05 -484.16061 0 836700 -484.16061 -484.16061 3.3950944e-08 -3.6990556e-07 4.2094778e-07 5.0810619e-08 -484.16061 0 836800 -484.16061 -484.16061 2.3110503e-08 5.665265e-08 1.0388483e-08 2.2903748e-09 -484.16061 0 836900 -484.16061 -484.16061 1.4473868e-09 1.7914208e-09 -5.2262017e-09 7.7769413e-09 -484.16061 0 836917 -484.16061 -484.16061 1.3724369e-09 4.0592931e-09 -2.5575127e-09 2.6155304e-09 -484.16061 0 Loop time of 18.6076 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.160583737 -484.160608803 -484.160608803 Force two-norm initial, final = 0.0578922 5.61293e-12 Force max component initial, final = 0.0468187 3.23582e-12 Final line search alpha, max atom move = 1 3.23582e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 89.94 Neigh | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.71 Comm | 0.56849 | 0.56849 | 0.56849 | 0.0 | 3.06 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.11 Modify | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.01 Other | | 1.148 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836917 -484.18832 -484.18832 -62.493569 114.97632 13.620858 -316.07789 -484.18832 0 837000 -484.18851 -484.18851 -5.1213052 -2.7110468 -7.7152587 -4.9376101 -484.18851 0 837100 -484.18851 -484.18851 0.57908132 0.16839941 4.1169964 -2.5481519 -484.18851 0 837200 -484.18851 -484.18851 0.076773006 1.8072405 -1.4995625 -0.077358934 -484.18851 0 837300 -484.18851 -484.18851 0.11891983 0.30455648 -0.037052184 0.089255212 -484.18851 0 837344 -484.18851 -484.18851 -0.00076174597 -0.0033910743 -0.01915337 0.020259206 -484.18851 0 Loop time of 8.56237 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.188321905 -484.188514029 -484.188514029 Force two-norm initial, final = 0.280641 2.43604e-05 Force max component initial, final = 0.251957 1.61496e-05 Final line search alpha, max atom move = 1 1.61496e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5162 | 7.5162 | 7.5162 | 0.0 | 87.78 Neigh | 0.33284 | 0.33284 | 0.33284 | 0.0 | 3.89 Comm | 0.30079 | 0.30079 | 0.30079 | 0.0 | 3.51 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.4114 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 837344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837344 -484.24847 -484.24847 -155.67069 233.67352 18.993185 -719.67876 -484.24847 0 837400 -484.24933 -484.24933 -9.5809166 -28.941514 -24.413088 24.611852 -484.24933 0 837500 -484.24936 -484.24936 0.72304164 0.72050564 1.2852377 0.16338155 -484.24936 0 837600 -484.24936 -484.24936 0.098302126 1.3837161 0.39972461 -1.4885344 -484.24936 0 837700 -484.24936 -484.24936 -0.070012299 -0.080882432 -0.10351554 -0.025638926 -484.24936 0 837800 -484.24936 -484.24936 0.00053764641 -0.00023490266 0.001350755 0.00049708689 -484.24936 0 837825 -484.24936 -484.24936 -3.1092135e-05 0.00013953741 -0.00019674007 -3.607374e-05 -484.24936 0 Loop time of 9.73603 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.248474697 -484.249357408 -484.249357408 Force two-norm initial, final = 0.627302 1.01046e-06 Force max component initial, final = 0.573653 2.58284e-07 Final line search alpha, max atom move = 1 2.58284e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2755 | 8.2755 | 8.2755 | 0.0 | 85.00 Neigh | 0.52132 | 0.52132 | 0.52132 | 0.0 | 5.35 Comm | 0.28576 | 0.28576 | 0.28576 | 0.0 | 2.94 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.22 Other | | 0.6317 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 837825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837825 -484.34059 -484.34059 -221.9477 341.35896 47.23188 -1054.4339 -484.34059 0 837900 -484.3425 -484.3425 -6.4094127 0.4408225 -9.9885164 -9.6805442 -484.3425 0 838000 -484.34255 -484.34255 -0.48275209 0.4120919 -1.5920176 -0.26833053 -484.34255 0 838100 -484.34255 -484.34255 -0.56185829 -0.57377267 -1.2632687 0.15146652 -484.34255 0 838200 -484.34255 -484.34255 -0.19800973 -0.070722584 -0.16271165 -0.36059495 -484.34255 0 838300 -484.34255 -484.34255 0.16409599 0.14929595 0.19747127 0.14552075 -484.34255 0 838400 -484.34255 -484.34255 0.00082019494 0.00086824797 0.0016698658 -7.7528946e-05 -484.34255 0 838480 -484.34255 -484.34255 -9.1102648e-05 -0.0011876476 0.00066708827 0.00024725138 -484.34255 0 Loop time of 13.1574 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.340594696 -484.342548237 -484.342548237 Force two-norm initial, final = 0.920912 1.15669e-06 Force max component initial, final = 0.840384 9.46308e-07 Final line search alpha, max atom move = 1 9.46308e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.657 | 11.657 | 11.657 | 0.0 | 88.60 Neigh | 0.45487 | 0.45487 | 0.45487 | 0.0 | 3.46 Comm | 0.27578 | 0.27578 | 0.27578 | 0.0 | 2.10 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017722 | 0.017722 | 0.017722 | 0.0 | 0.13 Other | | 0.7515 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 838480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838480 -484.46375 -484.46375 -293.09853 459.20935 64.329933 -1402.8349 -484.46375 0 838500 -484.4666 -484.4666 -14.161801 -143.63818 125.10756 -23.95479 -484.4666 0 838600 -484.46717 -484.46717 -34.022482 -31.346586 -18.749741 -51.97112 -484.46717 0 838700 -484.46719 -484.46719 -1.3301279 -1.1876864 0.046464549 -2.8491619 -484.46719 0 838800 -484.46719 -484.46719 -0.79860148 0.69711667 1.1651071 -4.2580283 -484.46719 0 838900 -484.46719 -484.46719 -0.01674728 0.049232194 -0.229983 0.13050896 -484.46719 0 839000 -484.46719 -484.46719 -0.0049592007 -0.012392442 -0.0089053945 0.006420234 -484.46719 0 839100 -484.46719 -484.46719 0.0003454331 0.0001658763 0.00031808565 0.00055233735 -484.46719 0 839123 -484.46719 -484.46719 -0.00027380175 -0.00058206747 -0.0005097941 0.00027045631 -484.46719 0 Loop time of 13.2311 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.463750418 -484.467195 -484.467195 Force two-norm initial, final = 1.22537 7.72437e-07 Force max component initial, final = 1.11787 4.63663e-07 Final line search alpha, max atom move = 1 4.63663e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 85.20 Neigh | 0.69671 | 0.69671 | 0.69671 | 0.0 | 5.27 Comm | 0.37234 | 0.37234 | 0.37234 | 0.0 | 2.81 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 0.8879 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 96 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 : 839123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839123 -484.61629 -484.61629 -334.18942 564.60601 101.09266 -1668.2669 -484.61629 0 839200 -484.62128 -484.62128 33.798618 -67.365736 78.126332 90.635259 -484.62128 0 839300 -484.62143 -484.62143 -1.9186965 -5.0620134 -4.1208694 3.4267931 -484.62143 0 839400 -484.62143 -484.62143 -2.1996579 -4.8170926 -4.4617883 2.6799071 -484.62143 0 839500 -484.62143 -484.62143 0.070040781 0.09403867 0.057097439 0.058986233 -484.62143 0 839593 -484.62143 -484.62143 -0.00016770067 0.0016097173 0.0016799331 -0.0037927524 -484.62143 0 Loop time of 9.97461 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.616292635 -484.621431008 -484.621431008 Force two-norm initial, final = 1.46517 3.56047e-06 Force max component initial, final = 1.32908 3.02192e-06 Final line search alpha, max atom move = 1 3.02192e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1948 | 8.1948 | 8.1948 | 0.0 | 82.16 Neigh | 0.87131 | 0.87131 | 0.87131 | 0.0 | 8.74 Comm | 0.30202 | 0.30202 | 0.30202 | 0.0 | 3.03 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.21 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.01 Other | | 0.5848 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 104 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 : 839593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839593 -484.79515 -484.79515 -386.34764 606.63142 141.5475 -1907.2218 -484.79515 0 839600 -484.79978 -484.79978 194.52885 51.244305 185.90542 346.43682 -484.79978 0 839700 -484.80203 -484.80203 16.908029 31.874541 12.031117 6.8184296 -484.80203 0 839800 -484.8021 -484.8021 9.3019639 8.4926905 5.3119612 14.10124 -484.8021 0 839900 -484.8021 -484.8021 3.3967026 7.9132397 -0.21948303 2.4963513 -484.8021 0 840000 -484.8021 -484.8021 -0.0035255662 -0.022118647 0.002075193 0.0094667551 -484.8021 0 840100 -484.8021 -484.8021 -0.0011945401 -0.0063332108 -0.0036097246 0.0063593152 -484.8021 0 840200 -484.8021 -484.8021 -9.0892796e-06 -6.3260204e-05 -3.0518486e-06 3.9044213e-05 -484.8021 0 840207 -484.8021 -484.8021 1.5737103e-06 6.3012621e-06 9.4701466e-06 -1.1050278e-05 -484.8021 0 Loop time of 12.7345 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.795148662 -484.802099365 -484.802099365 Force two-norm initial, final = 1.66864 1.59902e-08 Force max component initial, final = 1.51905 8.80232e-09 Final line search alpha, max atom move = 1 8.80232e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.739 | 10.739 | 10.739 | 0.0 | 84.33 Neigh | 0.96279 | 0.96279 | 0.96279 | 0.0 | 7.56 Comm | 0.29712 | 0.29712 | 0.29712 | 0.0 | 2.33 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.17 Other | | 0.7129 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 840207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840207 -484.99653 -484.99653 -424.78758 643.40491 189.60529 -2107.3729 -484.99653 0 840300 -485.00501 -485.00501 -25.716169 -6.9881971 -46.608653 -23.551657 -485.00501 0 840400 -485.00517 -485.00517 -20.156785 2.3246278 2.9296432 -65.724626 -485.00517 0 840500 -485.00517 -485.00517 -0.46813346 -0.65200007 -0.51627624 -0.23612408 -485.00517 0 840599 -485.00517 -485.00517 -0.048156087 -0.097725928 -0.074821734 0.028079402 -485.00517 0 Loop time of 8.36086 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 = -484.996529183 -485.005174749 -485.005174749 Force two-norm initial, final = 1.84019 0.000108613 Force max component initial, final = 1.67795 7.77702e-05 Final line search alpha, max atom move = 1 7.77702e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7163 | 6.7163 | 6.7163 | 0.0 | 80.33 Neigh | 0.79451 | 0.79451 | 0.79451 | 0.0 | 9.50 Comm | 0.31425 | 0.31425 | 0.31425 | 0.0 | 3.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.5348 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 90 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 : 840599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840599 -485.21519 -485.21519 -472.02761 601.78069 242.94966 -2260.8132 -485.21519 0 840600 -485.21593 -485.21593 311.79327 374.31559 249.61882 311.4454 -485.21593 0 840700 -485.22525 -485.22525 16.131001 -57.631071 56.433648 49.590426 -485.22525 0 840800 -485.22529 -485.22529 5.0130524 6.4368092 7.6499788 0.95236914 -485.22529 0 840900 -485.22529 -485.22529 -0.16821304 -0.92999095 0.611015 -0.18566316 -485.22529 0 841000 -485.22529 -485.22529 0.85386596 0.9325124 1.1840862 0.4449993 -485.22529 0 841100 -485.22529 -485.22529 0.12097295 0.10839515 0.036935996 0.2175877 -485.22529 0 841200 -485.22529 -485.22529 0.018122902 -0.0043448759 -0.0045979003 0.063311482 -485.22529 0 841300 -485.22529 -485.22529 0.013230283 0.010239786 0.057169685 -0.027718622 -485.22529 0 841323 -485.22529 -485.22529 -0.0043327947 0.0068901647 0.03215152 -0.052040069 -485.22529 0 Loop time of 14.6312 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.215193517 -485.225294676 -485.225294676 Force two-norm initial, final = 1.95829 5.04541e-05 Force max component initial, final = 1.79955 4.14303e-05 Final line search alpha, max atom move = 1 4.14303e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 86.59 Neigh | 0.56831 | 0.56831 | 0.56831 | 0.0 | 3.88 Comm | 0.46626 | 0.46626 | 0.46626 | 0.0 | 3.19 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.01 Other | | 0.9251 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 841323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841323 -485.44406 -485.44406 -479.36537 542.21897 310.70122 -2291.0163 -485.44406 0 841400 -485.45457 -485.45457 35.274124 42.921594 41.774735 21.126043 -485.45457 0 841500 -485.45487 -485.45487 2.1824464 10.116918 12.538393 -16.107972 -485.45487 0 841600 -485.45488 -485.45488 -3.7122898 -10.934143 -5.2969652 5.0942386 -485.45488 0 841700 -485.45488 -485.45488 -0.2894882 0.28204203 -0.093007613 -1.057499 -485.45488 0 841800 -485.45488 -485.45488 0.0034409264 0.014412653 0.0050528629 -0.0091427368 -485.45488 0 841900 -485.45488 -485.45488 -0.043624525 -0.025272416 -0.029876006 -0.075725153 -485.45488 0 842000 -485.45488 -485.45488 -0.0055602906 -0.037967784 0.011500548 0.0097863645 -485.45488 0 842100 -485.45488 -485.45488 -0.00017967426 0.0005215565 -0.00092500327 -0.00013557602 -485.45488 0 842200 -485.45488 -485.45488 2.2001088e-08 -9.3702764e-07 5.4314022e-08 9.4871689e-07 -485.45488 0 842244 -485.45488 -485.45488 -6.0808557e-09 7.369383e-08 -8.5546545e-08 -6.3898525e-09 -485.45488 0 Loop time of 18.5471 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.444062181 -485.454877593 -485.454877593 Force two-norm initial, final = 1.98039 1.03494e-10 Force max component initial, final = 1.82297 6.80479e-11 Final line search alpha, max atom move = 1 6.80479e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.149 | 16.149 | 16.149 | 0.0 | 87.07 Neigh | 0.69672 | 0.69672 | 0.69672 | 0.0 | 3.76 Comm | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.35 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 0.01 Other | | 1.448 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 842244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842244 -485.6732 -485.6732 -473.95913 430.81085 391.30611 -2243.9944 -485.6732 0 842300 -485.68348 -485.68348 -27.968501 -100.94992 52.560639 -35.516225 -485.68348 0 842400 -485.6839 -485.6839 1.689714 4.1392902 1.2627112 -0.33285949 -485.6839 0 842500 -485.68391 -485.68391 -2.0461599 -3.1247772 -2.9249967 -0.088705919 -485.68391 0 842600 -485.68391 -485.68391 -0.22751531 0.21869974 -1.0593856 0.15813995 -485.68391 0 842700 -485.68391 -485.68391 -0.017158196 0.024514906 -0.041423025 -0.034566471 -485.68391 0 842800 -485.68391 -485.68391 -0.0032073308 -0.019465895 0.0050049022 0.0048390005 -485.68391 0 842900 -485.68391 -485.68391 9.5331249e-06 4.9483025e-05 -6.9728426e-05 4.8844776e-05 -485.68391 0 843000 -485.68391 -485.68391 -1.1605372e-06 -3.664159e-05 -3.7507042e-05 7.0667021e-05 -485.68391 0 843022 -485.68391 -485.68391 2.7753814e-08 2.4066877e-08 2.846633e-08 3.0728235e-08 -485.68391 0 Loop time of 15.7295 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.673198616 -485.68390643 -485.68390643 Force two-norm initial, final = 1.93532 4.79912e-11 Force max component initial, final = 1.78495 2.44482e-11 Final line search alpha, max atom move = 1 2.44482e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 88.39 Neigh | 0.58977 | 0.58977 | 0.58977 | 0.0 | 3.75 Comm | 0.40917 | 0.40917 | 0.40917 | 0.0 | 2.60 Output | 0.016654 | 0.016654 | 0.016654 | 0.0 | 0.11 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.14 Other | | 0.789 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 843022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843022 -485.89096 -485.89096 -440.67907 283.90042 483.85215 -2089.7898 -485.89096 0 843100 -485.90039 -485.90039 -1.9008572 6.065037 4.0832039 -15.850812 -485.90039 0 843200 -485.90054 -485.90054 0.5714568 0.20925782 -1.0265639 2.5316764 -485.90054 0 843300 -485.90054 -485.90054 3.3215274 1.2210676 3.7353394 5.0081753 -485.90054 0 843400 -485.90054 -485.90054 0.57501864 0.72074853 0.49287062 0.51143677 -485.90054 0 843500 -485.90054 -485.90054 -0.14929379 -0.30430774 -0.10235684 -0.041216804 -485.90054 0 843600 -485.90054 -485.90054 -0.0046944876 -0.0045686593 -0.0051314096 -0.0043833939 -485.90054 0 843700 -485.90054 -485.90054 -2.6170456e-05 -0.00055620318 -0.00045694062 0.00093463243 -485.90054 0 843800 -485.90054 -485.90054 3.0850872e-08 4.2402712e-08 1.3057702e-08 3.7092203e-08 -485.90054 0 843827 -485.90054 -485.90054 7.5846544e-09 9.4787837e-09 9.894927e-09 3.3802525e-09 -485.90054 0 Loop time of 16.1815 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.890956675 -485.900541416 -485.900541416 Force two-norm initial, final = 1.80755 2.21616e-11 Force max component initial, final = 1.66176 7.86538e-12 Final line search alpha, max atom move = 1 7.86538e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 87.29 Neigh | 0.60729 | 0.60729 | 0.60729 | 0.0 | 3.75 Comm | 0.50504 | 0.50504 | 0.50504 | 0.0 | 3.12 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.01 Other | | 0.9416 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 77 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 : 843827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843827 -486.08527 -486.08527 -414.05226 55.613048 576.9886 -1874.7584 -486.08527 0 843900 -486.09287 -486.09287 -22.663922 -10.596024 -2.3543759 -55.041367 -486.09287 0 844000 -486.09299 -486.09299 -2.8572715 3.3159727 -3.7431996 -8.1445875 -486.09299 0 844100 -486.09299 -486.09299 2.0407037 0.34105267 2.9637253 2.8173332 -486.09299 0 844200 -486.09299 -486.09299 0.054719659 -0.76597267 0.088579736 0.84155191 -486.09299 0 844300 -486.09299 -486.09299 0.0098893312 0.020047327 0.019842866 -0.0102222 -486.09299 0 844400 -486.09299 -486.09299 1.3011902e-06 -2.6328438e-06 4.1941082e-06 2.3423063e-06 -486.09299 0 844500 -486.09299 -486.09299 1.3021831e-07 -2.4104804e-07 4.721464e-07 1.5955656e-07 -486.09299 0 844532 -486.09299 -486.09299 2.0782363e-08 1.240684e-08 3.5115737e-08 1.4824513e-08 -486.09299 0 Loop time of 14.1363 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.085274508 -486.092987762 -486.092987762 Force two-norm initial, final = 1.63582 3.71792e-11 Force max component initial, final = 1.49035 2.79041e-11 Final line search alpha, max atom move = 1 2.79041e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 87.18 Neigh | 0.53741 | 0.53741 | 0.53741 | 0.0 | 3.80 Comm | 0.34052 | 0.34052 | 0.34052 | 0.0 | 2.41 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.01 Other | | 0.9324 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 844532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844532 -486.24455 -486.24455 -349.49947 -201.00249 676.302 -1523.7979 -486.24455 0 844600 -486.2496 -486.2496 -45.735889 -8.0604932 -50.347849 -78.799323 -486.2496 0 844700 -486.24978 -486.24978 1.2590949 -2.0727615 9.0580214 -3.2079752 -486.24978 0 844800 -486.24979 -486.24979 -1.211719 -1.3847543 0.76669615 -3.0170987 -486.24979 0 844900 -486.24979 -486.24979 -1.0205553 -0.83192093 -0.71862448 -1.5111205 -486.24979 0 844933 -486.24979 -486.24979 0.028534368 -0.070472641 0.18591542 -0.029839675 -486.24979 0 Loop time of 8.62982 on 1 procs for 401 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.244554817 -486.249787273 -486.249787273 Force two-norm initial, final = 1.39409 0.000162913 Force max component initial, final = 1.21104 0.000147693 Final line search alpha, max atom move = 1 0.000147693 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0907 | 7.0907 | 7.0907 | 0.0 | 82.17 Neigh | 0.85239 | 0.85239 | 0.85239 | 0.0 | 9.88 Comm | 0.20201 | 0.20201 | 0.20201 | 0.0 | 2.34 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.01 Other | | 0.4837 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844933 -486.36014 -486.36014 -221.93036 -386.5058 776.00218 -1055.2875 -486.36014 0 845000 -486.36281 -486.36281 -6.9873122 -12.628378 -15.947076 7.6135171 -486.36281 0 845100 -486.36288 -486.36288 4.0271403 3.1066902 -1.177381 10.152112 -486.36288 0 845200 -486.36289 -486.36289 2.161785 6.1361044 0.95951963 -0.61026895 -486.36289 0 845300 -486.36289 -486.36289 -2.0000965 -1.4531534 -2.8660255 -1.6811105 -486.36289 0 845400 -486.36289 -486.36289 -0.0094006268 0.010178084 0.016749654 -0.055129619 -486.36289 0 845500 -486.36289 -486.36289 0.0097334657 0.090331229 -0.038727259 -0.022403573 -486.36289 0 845600 -486.36289 -486.36289 0.0060193818 0.0039159575 0.0035556927 0.010586495 -486.36289 0 845700 -486.36289 -486.36289 5.3428505e-06 -0.00043435204 0.0004403837 9.9968874e-06 -486.36289 0 845796 -486.36289 -486.36289 3.3051857e-09 1.4117343e-08 -5.9901206e-09 1.788335e-09 -486.36289 0 Loop time of 17.3811 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.360144358 -486.36288777 -486.36288777 Force two-norm initial, final = 1.12344 1.46595e-11 Force max component initial, final = 0.838522 1.12176e-11 Final line search alpha, max atom move = 1 1.12176e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.069 | 15.069 | 15.069 | 0.0 | 86.70 Neigh | 0.7296 | 0.7296 | 0.7296 | 0.0 | 4.20 Comm | 0.46965 | 0.46965 | 0.46965 | 0.0 | 2.70 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 1.11 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 845796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845796 -486.42752 -486.42752 -114.46131 -588.12434 849.46593 -604.72553 -486.42752 0 845800 -486.42816 -486.42816 194.4421 -230.35201 399.34843 414.32987 -486.42816 0 845900 -486.42858 -486.42858 -9.1818548 -21.161266 -7.1147536 0.73045494 -486.42858 0 846000 -486.42859 -486.42859 -1.1040124 -0.41828341 -2.9060303 0.012276626 -486.42859 0 846100 -486.42859 -486.42859 1.1328562 1.9224837 0.50989459 0.96619037 -486.42859 0 846200 -486.42859 -486.42859 -0.035804185 -0.033858391 -0.02733603 -0.046218133 -486.42859 0 846300 -486.42859 -486.42859 -0.0021215189 -0.0014612698 -0.0028475315 -0.0020557553 -486.42859 0 846400 -486.42859 -486.42859 -1.9608989e-05 -2.9112135e-05 -8.3798046e-06 -2.1335026e-05 -486.42859 0 846500 -486.42859 -486.42859 -1.6494997e-08 -5.5217207e-08 -1.8579866e-07 1.9153088e-07 -486.42859 0 846600 -486.42859 -486.42859 3.0614443e-08 4.2279135e-08 3.6684674e-08 1.2879521e-08 -486.42859 0 846700 -486.42859 -486.42859 1.36414e-08 1.5282953e-08 7.175758e-09 1.8465488e-08 -486.42859 0 846726 -486.42859 -486.42859 -4.0064789e-09 -9.8087069e-09 7.9634671e-09 -1.0174197e-08 -486.42859 0 Loop time of 18.6472 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.42752306 -486.428587122 -486.428587122 Force two-norm initial, final = 0.966239 1.31049e-11 Force max component initial, final = 0.674892 8.08414e-12 Final line search alpha, max atom move = 1 8.08414e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.245 | 16.245 | 16.245 | 0.0 | 87.12 Neigh | 0.66972 | 0.66972 | 0.66972 | 0.0 | 3.59 Comm | 0.49876 | 0.49876 | 0.49876 | 0.0 | 2.67 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.01 Other | | 1.232 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 846726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846726 -486.44839 -486.44839 -41.327691 -825.63807 887.92488 -186.26989 -486.44839 0 846800 -486.44874 -486.44874 -1.8423846 -2.5325931 4.8699176 -7.8644782 -486.44874 0 846900 -486.44874 -486.44874 -0.30557841 -3.6131798 -1.2328324 3.929277 -486.44874 0 847000 -486.44874 -486.44874 1.7548952 2.1657159 2.2766247 0.8223449 -486.44874 0 847100 -486.44874 -486.44874 0.42271987 0.15688344 0.63231781 0.47895836 -486.44874 0 847200 -486.44874 -486.44874 -0.00087326739 0.0012595016 -0.0037618126 -0.00011749123 -486.44874 0 847300 -486.44874 -486.44874 -4.2052611e-05 3.0756054e-05 -0.00011622778 -4.068611e-05 -486.44874 0 847400 -486.44874 -486.44874 -1.2680722e-07 -1.0901895e-07 -1.6159134e-07 -1.0981138e-07 -486.44874 0 847500 -486.44874 -486.44874 2.0635064e-08 1.0802167e-08 1.9625769e-09 4.9140449e-08 -486.44874 0 847565 -486.44874 -486.44874 -1.876871e-09 1.8520076e-09 -2.7822482e-09 -4.7003725e-09 -486.44874 0 Loop time of 16.3496 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 = -486.44838751 -486.448740111 -486.448740111 Force two-norm initial, final = 0.976382 1.3773e-11 Force max component initial, final = 0.705402 4.06144e-12 Final line search alpha, max atom move = 1 4.06144e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.787 | 14.787 | 14.787 | 0.0 | 90.44 Neigh | 0.16829 | 0.16829 | 0.16829 | 0.0 | 1.03 Comm | 0.35873 | 0.35873 | 0.35873 | 0.0 | 2.19 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 1.033 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 847565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847565 -486.42995 -486.42995 39.669451 -945.13301 888.87611 175.26525 -486.42995 0 847600 -486.43031 -486.43031 -10.924449 -19.733512 -7.0717962 -5.9680397 -486.43031 0 847700 -486.43031 -486.43031 2.1772989 -2.9784237 2.2998309 7.2104896 -486.43031 0 847800 -486.43031 -486.43031 -0.013560299 -0.031331299 -0.069642104 0.060292506 -486.43031 0 847900 -486.43031 -486.43031 -0.0010038446 -0.0033041159 0.0059946305 -0.0057020484 -486.43031 0 848000 -486.43031 -486.43031 -1.9511136e-07 -1.9631583e-07 1.4705003e-07 -5.3606828e-07 -486.43031 0 848015 -486.43031 -486.43031 -1.2981144e-08 -3.1721081e-07 2.9156119e-07 -1.3293813e-08 -486.43031 0 Loop time of 8.87214 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.429952146 -486.430314868 -486.430314868 Force two-norm initial, final = 1.0415 3.45926e-10 Force max component initial, final = 0.750833 2.52103e-10 Final line search alpha, max atom move = 1 2.52103e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9538 | 7.9538 | 7.9538 | 0.0 | 89.65 Neigh | 0.29452 | 0.29452 | 0.29452 | 0.0 | 3.32 Comm | 0.16135 | 0.16135 | 0.16135 | 0.0 | 1.82 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.01 Other | | 0.4613 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 848015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848015 -486.38305 -486.38305 100.01961 -991.09533 850.12174 441.03242 -486.38305 0 848100 -486.38376 -486.38376 -1.3467155 -0.035620464 -9.0192992 5.014773 -486.38376 0 848200 -486.38376 -486.38376 -1.3415077 -2.2613389 -1.5730655 -0.19011873 -486.38376 0 848276 -486.38376 -486.38376 0.065026357 0.064880382 0.084759153 0.045439536 -486.38376 0 Loop time of 5.35386 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.383048197 -486.383763441 -486.383763441 Force two-norm initial, final = 1.10169 9.24359e-05 Force max component initial, final = 0.787363 6.73168e-05 Final line search alpha, max atom move = 1 6.73168e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5297 | 4.5297 | 4.5297 | 0.0 | 84.61 Neigh | 0.2432 | 0.2432 | 0.2432 | 0.0 | 4.54 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 1.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.39 Other | | 0.4533 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 848276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848276 -486.3198 -486.3198 115.67065 -981.73779 738.79392 589.95583 -486.3198 0 848300 -486.32074 -486.32074 -1.2646034 -12.470171 31.764949 -23.088588 -486.32074 0 848400 -486.32081 -486.32081 3.4361241 0.99245509 0.4895923 8.8263249 -486.32081 0 848500 -486.32081 -486.32081 0.10219312 0.11339977 0.12672683 0.066452765 -486.32081 0 848600 -486.32081 -486.32081 0.23937752 -0.45568542 0.25246015 0.92135782 -486.32081 0 848700 -486.32081 -486.32081 0.020875706 -0.024034023 -0.01687738 0.10353852 -486.32081 0 848800 -486.32081 -486.32081 -0.0013487671 -0.00235371 -0.00085562936 -0.00083696195 -486.32081 0 848834 -486.32081 -486.32081 0.00049144313 0.00014068485 0.00060170285 0.00073194169 -486.32081 0 Loop time of 11.1032 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.319803838 -486.32081336 -486.32081336 Force two-norm initial, final = 1.095 8.61884e-07 Force max component initial, final = 0.779971 5.81457e-07 Final line search alpha, max atom move = 1 5.81457e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8911 | 9.8911 | 9.8911 | 0.0 | 89.08 Neigh | 0.37357 | 0.37357 | 0.37357 | 0.0 | 3.36 Comm | 0.21294 | 0.21294 | 0.21294 | 0.0 | 1.92 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.01 Other | | 0.6241 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 848834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848834 -486.25174 -486.25174 179.93621 -835.22119 682.05556 692.97426 -486.25174 0 848900 -486.25286 -486.25286 -80.061142 -42.233098 -70.95628 -126.99405 -486.25286 0 849000 -486.25288 -486.25288 -2.2070852 0.12531797 -5.7309692 -1.0156045 -486.25288 0 849100 -486.25288 -486.25288 0.29585242 -0.010850843 0.15872244 0.73968567 -486.25288 0 849200 -486.25288 -486.25288 -0.00048096217 -0.28430841 0.18745716 0.095408365 -486.25288 0 849300 -486.25288 -486.25288 -0.0009647035 0.0052269636 -0.0073247904 -0.00079628369 -486.25288 0 849400 -486.25288 -486.25288 -7.7700168e-06 -3.1576739e-06 -1.2005704e-05 -8.1466721e-06 -486.25288 0 849500 -486.25288 -486.25288 -2.3817622e-07 -3.4239721e-07 -3.3860751e-07 -3.3523948e-08 -486.25288 0 849578 -486.25288 -486.25288 -6.3674391e-08 -1.9670688e-08 -1.0112743e-07 -7.0225058e-08 -486.25288 0 Loop time of 14.7675 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.251735933 -486.252880353 -486.252880353 Force two-norm initial, final = 1.03398 1.00652e-10 Force max component initial, final = 0.663608 8.03373e-11 Final line search alpha, max atom move = 1 8.03373e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.147 | 13.147 | 13.147 | 0.0 | 89.03 Neigh | 0.34118 | 0.34118 | 0.34118 | 0.0 | 2.31 Comm | 0.2947 | 0.2947 | 0.2947 | 0.0 | 2.00 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.01 Other | | 0.9821 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 849578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849578 -486.18877 -486.18877 116.48121 -739.70579 495.24379 593.90563 -486.18877 0 849600 -486.18958 -486.18958 11.576655 21.200819 11.668356 1.8607883 -486.18958 0 849700 -486.18966 -486.18966 0.39252727 -9.4322844 -1.6789488 12.288815 -486.18966 0 849800 -486.18966 -486.18966 0.080028098 0.045920489 -0.19967664 0.39384045 -486.18966 0 849900 -486.18966 -486.18966 -0.074443973 -0.27648901 -0.045764142 0.098921229 -486.18966 0 850000 -486.18966 -486.18966 -0.015258459 -0.040337281 0.0070830813 -0.012521178 -486.18966 0 850004 -486.18966 -486.18966 -0.0019439067 -0.0028343187 -0.0014224437 -0.0015749576 -486.18966 0 Loop time of 8.49749 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.188768588 -486.189661402 -486.189661402 Force two-norm initial, final = 0.866016 6.10693e-06 Force max component initial, final = 0.587776 2.25291e-06 Final line search alpha, max atom move = 1 2.25291e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7018 | 7.7018 | 7.7018 | 0.0 | 90.64 Neigh | 0.12583 | 0.12583 | 0.12583 | 0.0 | 1.48 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 2.03 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.01 Other | | 0.4961 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 850004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850004 -486.13768 -486.13768 127.99124 -537.85552 392.47333 529.35591 -486.13768 0 850100 -486.1383 -486.1383 -3.0701654 -5.2435844 -3.0436972 -0.92321476 -486.1383 0 850200 -486.1383 -486.1383 -0.66435412 2.3334876 -0.90477987 -3.42177 -486.1383 0 850300 -486.1383 -486.1383 -0.054265467 -0.017666635 -0.53050089 0.38537112 -486.1383 0 850400 -486.1383 -486.1383 0.0096330913 0.0027049427 0.018760379 0.0074339527 -486.1383 0 850500 -486.1383 -486.1383 2.3753817e-08 3.5262885e-08 -9.5518541e-09 4.5550421e-08 -486.1383 0 850600 -486.1383 -486.1383 -5.462172e-09 -7.48252e-09 1.026485e-09 -9.9304809e-09 -486.1383 0 850700 -486.1383 -486.1383 5.7172708e-09 5.4410688e-09 4.5462609e-09 7.1644828e-09 -486.1383 0 850702 -486.1383 -486.1383 -3.2319059e-09 -1.6798738e-09 1.2543847e-09 -9.2702284e-09 -486.1383 0 Loop time of 13.6795 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.137679044 -486.138299332 -486.138299332 Force two-norm initial, final = 0.689346 7.93198e-12 Force max component initial, final = 0.427412 7.36621e-12 Final line search alpha, max atom move = 1 7.36621e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 89.01 Neigh | 0.31643 | 0.31643 | 0.31643 | 0.0 | 2.31 Comm | 0.3372 | 0.3372 | 0.3372 | 0.0 | 2.46 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.8485 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 850702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850702 -486.10357 -486.10357 67.620939 -356.97146 231.25721 328.57707 -486.10357 0 850800 -486.10383 -486.10383 1.0766057 1.1142606 0.82767426 1.2878822 -486.10383 0 850900 -486.10383 -486.10383 -0.40888226 -1.0666271 0.43849439 -0.59851409 -486.10383 0 851000 -486.10383 -486.10383 -0.1071214 0.15650292 -0.31311545 -0.16475167 -486.10383 0 851100 -486.10383 -486.10383 -0.0066155089 -0.013718145 -0.012309726 0.0061813443 -486.10383 0 851177 -486.10383 -486.10383 0.00032727852 0.00036122683 0.00033645013 0.00028415859 -486.10383 0 Loop time of 9.33865 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.103568934 -486.103829948 -486.103829948 Force two-norm initial, final = 0.43644 5.41272e-07 Force max component initial, final = 0.283691 2.87119e-07 Final line search alpha, max atom move = 1 2.87119e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1072 | 8.1072 | 8.1072 | 0.0 | 86.81 Neigh | 0.24974 | 0.24974 | 0.24974 | 0.0 | 2.67 Comm | 0.30188 | 0.30188 | 0.30188 | 0.0 | 3.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.23 Other | | 0.6581 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 851177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851177 -486.08922 -486.08922 33.805676 -137.31924 101.25261 137.48366 -486.08922 0 851200 -486.08926 -486.08926 -9.5020718 -4.3328091 15.943041 -40.116447 -486.08926 0 851300 -486.08927 -486.08927 0.30661442 0.63454807 0.33185936 -0.046564152 -486.08927 0 851400 -486.08927 -486.08927 0.0094112724 -0.0012915478 0.0044189212 0.025106444 -486.08927 0 851500 -486.08927 -486.08927 -0.0023306392 -0.0022018573 -0.0020369627 -0.0027530977 -486.08927 0 851542 -486.08927 -486.08927 -2.5851193e-06 -2.3364279e-05 1.6206866e-05 -5.9794513e-07 -486.08927 0 Loop time of 7.17693 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.089216961 -486.089267273 -486.089267273 Force two-norm initial, final = 0.178537 1.09076e-06 Force max component initial, final = 0.109265 2.26974e-07 Final line search alpha, max atom move = 1 2.26974e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2915 | 6.2915 | 6.2915 | 0.0 | 87.66 Neigh | 0.14051 | 0.14051 | 0.14051 | 0.0 | 1.96 Comm | 0.19031 | 0.19031 | 0.19031 | 0.0 | 2.65 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.021263 | 0.021263 | 0.021263 | 0.0 | 0.30 Other | | 0.5331 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851542 -486.09586 -486.09586 -18.897875 75.187996 -59.381208 -72.500412 -486.09586 0 851600 -486.09588 -486.09588 -4.0968289 -4.6166694 -1.8664298 -5.8073873 -486.09588 0 851700 -486.09588 -486.09588 0.15870705 0.1765121 0.057662318 0.24194673 -486.09588 0 851800 -486.09588 -486.09588 -0.0083302278 -0.00737395 -0.0074550252 -0.010161708 -486.09588 0 851900 -486.09588 -486.09588 1.1579719e-05 -0.00022858333 -0.00012682679 0.00039014928 -486.09588 0 852000 -486.09588 -486.09588 6.7042752e-09 -1.3133609e-08 3.6377317e-08 -3.1308823e-09 -486.09588 0 852059 -486.09588 -486.09588 -1.4045145e-08 -1.2758947e-08 -2.8531925e-08 -8.4456201e-10 -486.09588 0 Loop time of 9.99958 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 = -486.095856513 -486.095877354 -486.095877354 Force two-norm initial, final = 0.0988124 2.68733e-11 Force max component initial, final = 0.0597566 2.26763e-11 Final line search alpha, max atom move = 1 2.26763e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0477 | 9.0477 | 9.0477 | 0.0 | 90.48 Neigh | 0.077892 | 0.077892 | 0.077892 | 0.0 | 0.78 Comm | 0.26707 | 0.26707 | 0.26707 | 0.0 | 2.67 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.01 Other | | 0.6055 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 852059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852059 -486.1231 -486.1231 -50.701838 308.82256 -198.79143 -262.13665 -486.1231 0 852100 -486.12327 -486.12327 -1.0850478 6.1458979 7.487006 -16.888047 -486.12327 0 852200 -486.12327 -486.12327 0.015634275 0.017889766 -0.34157472 0.37058778 -486.12327 0 852294 -486.12327 -486.12327 -0.047669562 -0.0046421107 -0.06115689 -0.077209685 -486.12327 0 Loop time of 4.66574 on 1 procs for 235 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.123096906 -486.123273885 -486.123273885 Force two-norm initial, final = 0.36611 8.0681e-05 Force max component initial, final = 0.245438 6.1365e-05 Final line search alpha, max atom move = 1 6.1365e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0131 | 4.0131 | 4.0131 | 0.0 | 86.01 Neigh | 0.15928 | 0.15928 | 0.15928 | 0.0 | 3.41 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 2.55 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.01 Other | | 0.374 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852294 -486.16867 -486.16867 -86.004856 498.37971 -337.61122 -418.78306 -486.16867 0 852300 -486.16899 -486.16899 -39.119114 15.44393 -12.170395 -120.63088 -486.16899 0 852400 -486.16914 -486.16914 5.8762615 6.9169618 11.675978 -0.96415483 -486.16914 0 852500 -486.16914 -486.16914 -0.06142841 0.020154743 0.70789389 -0.91233386 -486.16914 0 852600 -486.16914 -486.16914 0.013189569 0.0096867625 0.011552036 0.018329909 -486.16914 0 852700 -486.16914 -486.16914 -2.2882569e-06 0.00029673663 -0.00019113947 -0.00011246193 -486.16914 0 852719 -486.16914 -486.16914 2.8011413e-06 -0.00010449011 0.00011823466 -5.3411188e-06 -486.16914 0 Loop time of 8.472 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.168670425 -486.169137043 -486.169137043 Force two-norm initial, final = 0.594864 1.26289e-07 Force max component initial, final = 0.396077 9.39709e-08 Final line search alpha, max atom move = 1 9.39709e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.589 | 7.589 | 7.589 | 0.0 | 89.58 Neigh | 0.3016 | 0.3016 | 0.3016 | 0.0 | 3.56 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 1.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.01 Other | | 0.4479 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852719 -486.22807 -486.22807 -131.53777 642.33779 -465.88672 -571.06438 -486.22807 0 852800 -486.22887 -486.22887 5.5534925 2.9545512 -2.915409 16.621335 -486.22887 0 852900 -486.22888 -486.22888 0.69252634 1.0676053 0.67465948 0.33531421 -486.22888 0 853000 -486.22888 -486.22888 -0.47182189 -0.34060044 -0.33716684 -0.73769839 -486.22888 0 853100 -486.22888 -486.22888 0.8121747 0.76285539 1.6951672 -0.021498516 -486.22888 0 853200 -486.22888 -486.22888 0.0060635318 0.0027909998 -0.055624001 0.071023596 -486.22888 0 853253 -486.22888 -486.22888 0.080179379 0.097126181 0.074567271 0.068844685 -486.22888 0 Loop time of 10.6758 on 1 procs for 534 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 = -486.228066352 -486.228879589 -486.228879589 Force two-norm initial, final = 0.791992 0.000112963 Force max component initial, final = 0.51046 7.7161e-05 Final line search alpha, max atom move = 1 7.7161e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2591 | 9.2591 | 9.2591 | 0.0 | 86.73 Neigh | 0.48305 | 0.48305 | 0.48305 | 0.0 | 4.52 Comm | 0.30975 | 0.30975 | 0.30975 | 0.0 | 2.90 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.01 Other | | 0.6225 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 853253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853253 -486.29462 -486.29462 -129.77102 819.23279 -607.68413 -600.86171 -486.29462 0 853300 -486.2956 -486.2956 11.560728 -11.886866 10.925724 35.643328 -486.2956 0 853400 -486.29563 -486.29563 1.4171827 2.5364093 1.1167199 0.59841903 -486.29563 0 853500 -486.29563 -486.29563 1.0319335 1.2054435 0.091790661 1.7985664 -486.29563 0 853600 -486.29563 -486.29563 1.2856097 0.76701556 0.7123197 2.3774939 -486.29563 0 853700 -486.29563 -486.29563 0.0029296535 0.15473953 -0.087864616 -0.05808595 -486.29563 0 853800 -486.29563 -486.29563 -0.00077178964 -0.00027589787 -0.0020545871 1.511602e-05 -486.29563 0 853900 -486.29563 -486.29563 3.4739525e-06 7.5413845e-06 -4.4816243e-06 7.3620974e-06 -486.29563 0 853984 -486.29563 -486.29563 3.1525503e-07 3.9242804e-07 2.3624273e-07 3.1709431e-07 -486.29563 0 Loop time of 14.4521 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 = -486.294615893 -486.29562945 -486.29562945 Force two-norm initial, final = 0.955901 5.81011e-10 Force max component initial, final = 0.650986 3.11714e-10 Final line search alpha, max atom move = 1 3.11714e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.724 | 12.724 | 12.724 | 0.0 | 88.04 Neigh | 0.3841 | 0.3841 | 0.3841 | 0.0 | 2.66 Comm | 0.35028 | 0.35028 | 0.35028 | 0.0 | 2.42 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.14 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.01 Other | | 0.9713 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 853984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853984 -486.35938 -486.35938 -154.09536 891.09964 -713.46258 -639.92315 -486.35938 0 854000 -486.36028 -486.36028 26.918731 49.177475 1.5336107 30.045109 -486.36028 0 854100 -486.36045 -486.36045 -1.6528716 -6.8469134 4.6038323 -2.7155336 -486.36045 0 854200 -486.36045 -486.36045 2.1910363 0.47689775 1.7496163 4.3465948 -486.36045 0 854300 -486.36045 -486.36045 -0.42028731 0.23470047 -1.5247359 0.029173523 -486.36045 0 854400 -486.36045 -486.36045 -0.0045630197 -0.012575388 -0.021777484 0.020663813 -486.36045 0 854500 -486.36045 -486.36045 0.0039602809 0.0036729616 0.004095355 0.0041125261 -486.36045 0 854600 -486.36045 -486.36045 -7.470917e-05 -3.3581736e-05 -4.7405207e-05 -0.00014314057 -486.36045 0 854700 -486.36045 -486.36045 -2.6290018e-06 -1.6210541e-06 8.2054132e-07 -7.0864927e-06 -486.36045 0 854800 -486.36045 -486.36045 2.3396514e-08 1.0902821e-07 -1.1107989e-07 7.2241219e-08 -486.36045 0 854801 -486.36045 -486.36045 -8.761741e-10 1.0363773e-08 8.3045173e-09 -2.1296813e-08 -486.36045 0 Loop time of 16.0076 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 = -486.359375339 -486.360446858 -486.360446858 Force two-norm initial, final = 1.05294 3.67759e-11 Force max component initial, final = 0.708042 1.69233e-11 Final line search alpha, max atom move = 1 1.69233e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.957 | 13.957 | 13.957 | 0.0 | 87.19 Neigh | 0.49435 | 0.49435 | 0.49435 | 0.0 | 3.09 Comm | 0.41758 | 0.41758 | 0.41758 | 0.0 | 2.61 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0018301 | 0.0018301 | 0.0018301 | 0.0 | 0.01 Other | | 1.136 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 854801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854801 -486.41164 -486.41164 -102.93431 971.43273 -801.63876 -478.5969 -486.41164 0 854900 -486.41243 -486.41243 -8.2546728 2.955118 -20.646473 -7.072663 -486.41243 0 855000 -486.41243 -486.41243 -0.13724059 0.48377067 0.09401614 -0.98950858 -486.41243 0 855100 -486.41243 -486.41243 -0.20654466 -0.32916578 -0.05685538 -0.23361282 -486.41243 0 855200 -486.41243 -486.41243 0.0024659793 0.0025417705 0.0034339958 0.0014221715 -486.41243 0 855300 -486.41243 -486.41243 -4.1972243e-08 3.054413e-07 -4.271403e-07 -4.2177327e-09 -486.41243 0 855336 -486.41243 -486.41243 -8.1913435e-09 -2.6551966e-08 1.1266529e-08 -9.288593e-09 -486.41243 0 Loop time of 10.5599 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.411638513 -486.412431521 -486.412431521 Force two-norm initial, final = 1.07865 4.04319e-11 Force max component initial, final = 0.771806 2.1086e-11 Final line search alpha, max atom move = 1 2.1086e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3302 | 9.3302 | 9.3302 | 0.0 | 88.35 Neigh | 0.36266 | 0.36266 | 0.36266 | 0.0 | 3.43 Comm | 0.28782 | 0.28782 | 0.28782 | 0.0 | 2.73 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.20 Other | | 0.5574 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 855336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855336 -486.43955 -486.43955 -81.131781 919.3347 -867.62322 -295.10682 -486.43955 0 855400 -486.44 -486.44 0.39145723 12.49263 -7.6858524 -3.6324061 -486.44 0 855500 -486.44001 -486.44001 -1.0945684 -4.1869523 1.275619 -0.37237178 -486.44001 0 855600 -486.44001 -486.44001 0.019224718 0.68773375 -1.1682619 0.53820229 -486.44001 0 855700 -486.44001 -486.44001 0.12070705 0.14459085 0.11975982 0.097770484 -486.44001 0 855800 -486.44001 -486.44001 -0.0061706399 -0.01668005 0.029554624 -0.031386494 -486.44001 0 855900 -486.44001 -486.44001 -0.00051355684 -0.0023788338 0.00081914366 1.9019627e-05 -486.44001 0 856000 -486.44001 -486.44001 -8.4657503e-06 7.5100403e-05 -6.5901654e-05 -3.4596e-05 -486.44001 0 856100 -486.44001 -486.44001 6.014829e-10 -5.7274475e-07 5.1453206e-07 6.0017139e-08 -486.44001 0 856200 -486.44001 -486.44001 -2.7067493e-09 4.3652652e-09 5.051615e-09 -1.7537128e-08 -486.44001 0 856201 -486.44001 -486.44001 6.0291826e-09 5.5994202e-09 8.7790564e-10 1.1610222e-08 -486.44001 0 Loop time of 16.8405 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.439553064 -486.440007752 -486.440007752 Force two-norm initial, final = 1.03399 1.50487e-11 Force max component initial, final = 0.730373 9.22416e-12 Final line search alpha, max atom move = 1 9.22416e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.369 | 15.369 | 15.369 | 0.0 | 91.26 Neigh | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.95 Comm | 0.37128 | 0.37128 | 0.37128 | 0.0 | 2.20 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.01 Other | | 0.9386 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 856201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856201 -486.43158 -486.43158 17.554686 863.09426 -889.27767 78.847471 -486.43158 0 856300 -486.43188 -486.43188 -1.2373529 -0.304937 -2.3387949 -1.0683267 -486.43188 0 856400 -486.43188 -486.43188 -0.45295149 -0.61081181 -0.15465184 -0.59339081 -486.43188 0 856500 -486.43188 -486.43188 0.0045476453 0.020478541 0.00056167668 -0.0073972814 -486.43188 0 856544 -486.43188 -486.43188 0.0056437861 0.02162142 -0.054366693 0.049676631 -486.43188 0 Loop time of 6.65287 on 1 procs for 343 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.431584023 -486.431877291 -486.431877291 Force two-norm initial, final = 0.987175 6.11826e-05 Force max component initial, final = 0.706462 4.32064e-05 Final line search alpha, max atom move = 1 4.32064e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.945 | 5.945 | 5.945 | 0.0 | 89.36 Neigh | 0.088658 | 0.088658 | 0.088658 | 0.0 | 1.33 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 2.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.01 Other | | 0.471 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 856544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856544 -486.37892 -486.37892 114.00424 692.78153 -867.98201 517.2132 -486.37892 0 856600 -486.37972 -486.37972 -12.282564 15.519995 -51.884124 -0.48356298 -486.37972 0 856700 -486.37973 -486.37973 -0.20731306 -1.5821337 -0.75142383 1.7116183 -486.37973 0 856800 -486.37973 -486.37973 1.2382317 1.1608148 1.351051 1.2028294 -486.37973 0 856900 -486.37973 -486.37973 -1.0469208 -0.49817163 -4.6930662 2.0504753 -486.37973 0 857000 -486.37973 -486.37973 1.0484542 -0.21525432 1.7855987 1.5750183 -486.37973 0 857100 -486.37973 -486.37973 -0.018536634 -0.15678817 0.16917245 -0.067994179 -486.37973 0 857200 -486.37973 -486.37973 -0.019165547 -0.044245622 0.066705439 -0.079956458 -486.37973 0 857300 -486.37973 -486.37973 -0.04861336 -0.05846604 -0.022074095 -0.065299945 -486.37973 0 857400 -486.37973 -486.37973 -0.00085099462 -0.0008608178 -0.00072359665 -0.00096856941 -486.37973 0 857500 -486.37973 -486.37973 -1.5894973e-07 -3.6059634e-07 4.3881412e-08 -1.6013427e-07 -486.37973 0 857598 -486.37973 -486.37973 -1.2860138e-07 -2.5109197e-07 -2.9663587e-07 1.6192369e-07 -486.37973 0 Loop time of 20.4526 on 1 procs for 1054 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.378921322 -486.379733831 -486.379733831 Force two-norm initial, final = 0.983522 3.40608e-10 Force max component initial, final = 0.689551 2.35753e-10 Final line search alpha, max atom move = 1 2.35753e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 89.40 Neigh | 0.2737 | 0.2737 | 0.2737 | 0.0 | 1.34 Comm | 0.59833 | 0.59833 | 0.59833 | 0.0 | 2.93 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.11 Other | | 1.273 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 857598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857598 -486.27809 -486.27809 217.92019 487.03143 -818.28806 985.01719 -486.27809 0 857600 -486.2784 -486.2784 163.79426 145.34331 283.35545 62.684016 -486.2784 0 857700 -486.28036 -486.28036 26.162584 -3.0900255 50.486439 31.091338 -486.28036 0 857800 -486.28037 -486.28037 2.9093407 5.8137086 -1.1534054 4.0677187 -486.28037 0 857900 -486.28037 -486.28037 0.13913625 0.26231354 0.53717549 -0.38208027 -486.28037 0 858000 -486.28037 -486.28037 -0.002478385 -0.028488166 -0.0074626326 0.028515644 -486.28037 0 858100 -486.28037 -486.28037 -3.0333111e-05 -3.4274175e-05 2.8239435e-05 -8.4964592e-05 -486.28037 0 858200 -486.28037 -486.28037 -1.8807729e-07 -2.5098059e-07 -1.6012073e-07 -1.5313056e-07 -486.28037 0 858285 -486.28037 -486.28037 -4.1220414e-09 -4.6556709e-09 -2.7286719e-09 -4.9817816e-09 -486.28037 0 Loop time of 13.643 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 = -486.278090835 -486.280374827 -486.280374827 Force two-norm initial, final = 1.12109 7.37789e-12 Force max component initial, final = 0.782575 3.95735e-12 Final line search alpha, max atom move = 1 3.95735e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.785 | 11.785 | 11.785 | 0.0 | 86.38 Neigh | 0.55008 | 0.55008 | 0.55008 | 0.0 | 4.03 Comm | 0.40877 | 0.40877 | 0.40877 | 0.0 | 3.00 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.16 Other | | 0.8769 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 858285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858285 -486.13107 -486.13107 345.02337 287.12326 -730.36128 1478.3081 -486.13107 0 858300 -486.13493 -486.13493 106.167 139.02791 6.1844916 173.28859 -486.13493 0 858400 -486.13576 -486.13576 18.249846 21.537865 10.602126 22.609547 -486.13576 0 858500 -486.13579 -486.13579 -1.1789521 -1.5046249 -1.4790754 -0.5531561 -486.13579 0 858600 -486.1358 -486.1358 0.60673197 1.3372685 -0.088183183 0.57111063 -486.1358 0 858700 -486.1358 -486.1358 -0.091899158 -0.07475565 -0.22686441 0.025922589 -486.1358 0 858800 -486.1358 -486.1358 -4.0121977e-05 -6.7480231e-05 1.4264364e-05 -6.7150065e-05 -486.1358 0 858900 -486.1358 -486.1358 -3.0483063e-05 -9.0301542e-05 8.049649e-05 -8.1644138e-05 -486.1358 0 859000 -486.1358 -486.1358 -9.5411876e-08 4.6345595e-07 1.0064039e-06 -1.7560954e-06 -486.1358 0 859100 -486.1358 -486.1358 -4.5297782e-09 -1.0559175e-08 -1.6158433e-08 1.3128274e-08 -486.1358 0 859200 -486.1358 -486.1358 1.3912526e-09 -6.8758818e-09 -9.7347002e-09 2.078434e-08 -486.1358 0 859209 -486.1358 -486.1358 -1.2784958e-08 3.037087e-09 -1.6356583e-08 -2.5035377e-08 -486.1358 0 Loop time of 18.8052 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.131073551 -486.135796301 -486.135796301 Force two-norm initial, final = 1.38743 2.4197e-11 Force max component initial, final = 1.17462 1.98887e-11 Final line search alpha, max atom move = 1 1.98887e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.564 | 15.564 | 15.564 | 0.0 | 82.77 Neigh | 1.0534 | 1.0534 | 1.0534 | 0.0 | 5.60 Comm | 0.35441 | 0.35441 | 0.35441 | 0.0 | 1.88 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.01 Other | | 1.83 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859209 -485.94584 -485.94584 422.25512 21.095057 -638.95542 1884.6257 -485.94584 0 859300 -485.95318 -485.95318 -35.156933 -12.581219 -52.816408 -40.07317 -485.95318 0 859400 -485.95323 -485.95323 -0.56956687 -0.84103386 1.6819725 -2.5496392 -485.95323 0 859500 -485.95323 -485.95323 0.54774109 0.32306715 -0.98432658 2.3044827 -485.95323 0 859600 -485.95323 -485.95323 0.64892748 -1.5664249 2.4726954 1.0405119 -485.95323 0 859700 -485.95323 -485.95323 0.14113869 -0.02376936 0.18224851 0.26493691 -485.95323 0 859800 -485.95323 -485.95323 0.088993586 0.25191737 -0.0057731947 0.02083658 -485.95323 0 859900 -485.95323 -485.95323 0.14088406 -0.042659657 0.26119026 0.20412158 -485.95323 0 860000 -485.95323 -485.95323 0.0021925442 0.00057208405 -0.070112526 0.076118074 -485.95323 0 860100 -485.95323 -485.95323 -9.1090728e-05 -0.0012876661 0.00068999498 0.00032439891 -485.95323 0 860193 -485.95323 -485.95323 7.8728131e-07 -5.3272079e-05 3.5351644e-05 2.0282279e-05 -485.95323 0 Loop time of 19.2848 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.945836131 -485.953229698 -485.953229698 Force two-norm initial, final = 1.66026 5.60725e-08 Force max component initial, final = 1.49776 4.23496e-08 Final line search alpha, max atom move = 1 4.23496e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 86.32 Neigh | 0.70084 | 0.70084 | 0.70084 | 0.0 | 3.63 Comm | 0.60172 | 0.60172 | 0.60172 | 0.0 | 3.12 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.10 Other | | 1.316 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 68 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 : 860193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860193 -485.73351 -485.73351 466.69151 -228.07235 -555.01744 2183.1643 -485.73351 0 860200 -485.7401 -485.7401 86.940871 53.365793 -615.62115 823.07797 -485.7401 0 860300 -485.74321 -485.74321 2.0943782 40.752852 -6.6367418 -27.832975 -485.74321 0 860400 -485.74324 -485.74324 0.70228054 0.71012227 -0.12836171 1.5250811 -485.74324 0 860500 -485.74324 -485.74324 -0.17499495 -0.88922394 0.71051458 -0.3462755 -485.74324 0 860600 -485.74324 -485.74324 0.084725733 0.054474196 -0.15094237 0.35064537 -485.74324 0 860700 -485.74324 -485.74324 0.00031153321 0.00080332372 0.0015331601 -0.0014018842 -485.74324 0 860800 -485.74324 -485.74324 1.4811283e-06 -0.00019212429 0.0002018829 -5.31522e-06 -485.74324 0 860900 -485.74324 -485.74324 6.616441e-07 -1.9140435e-06 1.2099283e-07 3.777983e-06 -485.74324 0 860981 -485.74324 -485.74324 1.6624689e-07 2.0647908e-07 5.803658e-08 2.3422501e-07 -485.74324 0 Loop time of 15.6502 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.733506578 -485.743243954 -485.743243954 Force two-norm initial, final = 1.89287 2.54229e-10 Force max component initial, final = 1.73545 1.86146e-10 Final line search alpha, max atom move = 1 1.86146e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.562 | 13.562 | 13.562 | 0.0 | 86.66 Neigh | 0.66839 | 0.66839 | 0.66839 | 0.0 | 4.27 Comm | 0.41537 | 0.41537 | 0.41537 | 0.0 | 2.65 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.14 Other | | 0.982 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 860981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860981 -485.50689 -485.50689 488.87928 -458.83455 -453.98067 2379.4531 -485.50689 0 861000 -485.51653 -485.51653 -179.71359 105.47833 135.50276 -780.12185 -485.51653 0 861100 -485.51798 -485.51798 28.176995 49.023847 24.752751 10.754388 -485.51798 0 861200 -485.51799 -485.51799 -1.0272011 -0.77177797 -0.21689011 -2.0929352 -485.51799 0 861300 -485.51799 -485.51799 -0.85342465 -0.4872364 -0.90263695 -1.1704006 -485.51799 0 861400 -485.51799 -485.51799 -0.011224108 0.0019594244 0.20227583 -0.23790758 -485.51799 0 861500 -485.51799 -485.51799 -0.055426773 0.022690596 -0.072576235 -0.11639468 -485.51799 0 861545 -485.51799 -485.51799 -0.049550972 -0.077846212 -0.032505296 -0.03830141 -485.51799 0 Loop time of 11.3147 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.506889309 -485.517987987 -485.517987987 Force two-norm initial, final = 2.06055 9.13151e-05 Force max component initial, final = 1.89203 6.19317e-05 Final line search alpha, max atom move = 1 6.19317e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8639 | 9.8639 | 9.8639 | 0.0 | 87.18 Neigh | 0.63493 | 0.63493 | 0.63493 | 0.0 | 5.61 Comm | 0.1756 | 0.1756 | 0.1756 | 0.0 | 1.55 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.017527 | 0.017527 | 0.017527 | 0.0 | 0.15 Other | | 0.6225 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 861545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861545 -485.2776 -485.2776 509.9055 -574.11185 -365.18919 2469.0175 -485.2776 0 861600 -485.28875 -485.28875 7.5519231 26.42372 -1.8839081 -1.8840426 -485.28875 0 861700 -485.28914 -485.28914 -3.1068914 -3.1749489 -3.6826734 -2.4630519 -485.28914 0 861800 -485.28914 -485.28914 0.53501115 -0.28339848 0.16007827 1.7283537 -485.28914 0 861900 -485.28914 -485.28914 0.63679109 0.44232048 0.48683319 0.98121959 -485.28914 0 862000 -485.28914 -485.28914 -0.00037259038 -0.0051839013 0.0039196657 0.00014646444 -485.28914 0 862100 -485.28914 -485.28914 -1.0057936e-06 1.1738753e-05 -1.6332773e-05 1.5766392e-06 -485.28914 0 862200 -485.28914 -485.28914 -9.4641341e-08 -2.8032029e-08 -1.5183489e-07 -1.0405711e-07 -485.28914 0 862230 -485.28914 -485.28914 6.7805771e-09 1.6699441e-08 -3.5726224e-10 3.9995526e-09 -485.28914 0 Loop time of 13.7449 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 = -485.277602907 -485.289138147 -485.289138147 Force two-norm initial, final = 2.1385 3.43673e-11 Force max component initial, final = 1.96385 1.32901e-11 Final line search alpha, max atom move = 1 1.32901e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 87.28 Neigh | 0.68393 | 0.68393 | 0.68393 | 0.0 | 4.98 Comm | 0.30943 | 0.30943 | 0.30943 | 0.0 | 2.25 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.7533 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 89 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 : 862230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862230 -485.05573 -485.05573 500.15002 -660.42676 -286.11353 2446.9903 -485.05573 0 862300 -485.06657 -485.06657 16.935688 -44.295329 80.789894 14.312498 -485.06657 0 862400 -485.06669 -485.06669 -6.9771341 -17.515907 -0.30710292 -3.1083926 -485.06669 0 862500 -485.0667 -485.0667 2.1323682 2.3333652 4.2287843 -0.16504498 -485.0667 0 862600 -485.0667 -485.0667 0.4318655 1.6211489 0.12793201 -0.45348444 -485.0667 0 862700 -485.0667 -485.0667 -0.076843764 -0.12753707 0.050414407 -0.15340863 -485.0667 0 862800 -485.0667 -485.0667 -0.0021650835 -0.0045790258 -0.0015640492 -0.00035217545 -485.0667 0 862900 -485.0667 -485.0667 -0.0021341388 0.00027409821 -0.0042446921 -0.0024318225 -485.0667 0 863000 -485.0667 -485.0667 3.0483938e-08 -4.7719974e-06 4.6303649e-06 2.3308437e-07 -485.0667 0 863100 -485.0667 -485.0667 7.4425102e-09 5.7736058e-08 1.0994623e-08 -4.640315e-08 -485.0667 0 863144 -485.0667 -485.0667 -7.9933001e-08 -1.091952e-07 -5.8869186e-08 -7.1734618e-08 -485.0667 0 Loop time of 18.1978 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.0557303 -485.066698097 -485.066698097 Force two-norm initial, final = 2.12686 1.14348e-10 Force max component initial, final = 1.94696 8.69312e-11 Final line search alpha, max atom move = 1 8.69312e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.939 | 15.939 | 15.939 | 0.0 | 87.59 Neigh | 0.63532 | 0.63532 | 0.63532 | 0.0 | 3.49 Comm | 0.36136 | 0.36136 | 0.36136 | 0.0 | 1.99 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0020463 | 0.0020463 | 0.0020463 | 0.0 | 0.01 Other | | 1.26 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 863144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863144 -485.0669 -485.0669 -0.42415472 0.025922223 0.82133133 -2.1197177 -485.0669 0 863200 -485.0669 -485.0669 0.00090607538 -0.00065198541 0.0032630466 0.00010716494 -485.0669 0 863300 -485.0669 -485.0669 4.2574396e-05 6.3917902e-05 8.8675634e-06 5.4937724e-05 -485.0669 0 863305 -485.0669 -485.0669 -0.00016661628 -0.00049031192 9.632149e-05 -0.0001058584 -485.0669 0 Loop time of 3.06693 on 1 procs for 161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.066895793 -485.066895802 -485.066895802 Force two-norm initial, final = 0.00189052 4.09681e-07 Force max component initial, final = 0.00168712 3.90249e-07 Final line search alpha, max atom move = 1 3.90249e-07 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.611 | 2.611 | 2.611 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090317 | 0.090317 | 0.090317 | 0.0 | 2.94 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.3652 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863305 -484.84923 -484.84923 479.79373 -681.38089 -206.33339 2327.0955 -484.84923 0 863400 -484.85883 -484.85883 -55.767551 -83.03244 -11.583899 -72.686315 -484.85883 0 863500 -484.85887 -484.85887 2.7904426 4.7497805 8.3715366 -4.7499892 -484.85887 0 863600 -484.85888 -484.85888 -5.823603 -5.7795932 -10.961647 -0.72956915 -484.85888 0 863700 -484.85888 -484.85888 -0.87945069 -1.4579006 -0.057766013 -1.1226855 -484.85888 0 863800 -484.85888 -484.85888 -0.033153179 -0.030668604 -0.026391352 -0.042399581 -484.85888 0 863900 -484.85888 -484.85888 -0.0026841581 -0.0073032406 -0.0027957453 0.0020465116 -484.85888 0 863943 -484.85888 -484.85888 0.0027915433 -0.00020538683 0.006566002 0.0020140148 -484.85888 0 Loop time of 12.8864 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.849230561 -484.858876772 -484.858876772 Force two-norm initial, final = 2.02688 5.52845e-06 Force max component initial, final = 1.85218 5.2274e-06 Final line search alpha, max atom move = 1 5.2274e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 83.71 Neigh | 0.66578 | 0.66578 | 0.66578 | 0.0 | 5.17 Comm | 0.47681 | 0.47681 | 0.47681 | 0.0 | 3.70 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.14 Other | | 0.938 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 863943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863943 -484.66379 -484.66379 443.34448 -655.80679 -139.89006 2125.7303 -484.66379 0 864000 -484.67138 -484.67138 -1.7724998 193.02401 -18.665088 -179.67643 -484.67138 0 864100 -484.67165 -484.67165 20.527891 39.303005 7.0315373 15.24913 -484.67165 0 864200 -484.67166 -484.67166 -2.4854414 -5.5179292 -2.0369144 0.098519513 -484.67166 0 864300 -484.67166 -484.67166 0.20255383 0.27397927 0.091650178 0.24203203 -484.67166 0 864400 -484.67166 -484.67166 0.0084176017 0.021431655 0.009573662 -0.0057525121 -484.67166 0 864500 -484.67166 -484.67166 2.6693731e-05 -4.5261405e-06 1.1729494e-05 7.2877838e-05 -484.67166 0 864588 -484.67166 -484.67166 1.2763696e-08 8.4900372e-08 1.068091e-09 -4.7677375e-08 -484.67166 0 Loop time of 13.0903 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.663790357 -484.671659131 -484.671659131 Force two-norm initial, final = 1.85462 1.44473e-10 Force max component initial, final = 1.69246 6.76304e-11 Final line search alpha, max atom move = 1 6.76304e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.222 | 11.222 | 11.222 | 0.0 | 85.73 Neigh | 0.91387 | 0.91387 | 0.91387 | 0.0 | 6.98 Comm | 0.30182 | 0.30182 | 0.30182 | 0.0 | 2.31 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.16 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.01 Other | | 0.6304 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 864588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864588 -484.50386 -484.50386 374.97549 -608.19751 -114.55267 1847.6767 -484.50386 0 864600 -484.50861 -484.50861 19.482987 -249.20816 481.10794 -173.45082 -484.50861 0 864700 -484.50971 -484.50971 28.763036 -1.4024899 54.076881 33.614717 -484.50971 0 864800 -484.50973 -484.50973 1.8055956 1.2547864 4.011841 0.15015936 -484.50973 0 864900 -484.50973 -484.50973 0.091827903 0.21664561 0.042361495 0.016476601 -484.50973 0 865000 -484.50973 -484.50973 0.012843555 0.019921062 -0.0070984122 0.025708016 -484.50973 0 865038 -484.50973 -484.50973 0.0076718 0.0060257994 0.007986204 0.0090033966 -484.50973 0 Loop time of 9.35584 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.503855989 -484.509731985 -484.509731985 Force two-norm initial, final = 1.62006 1.08011e-05 Force max component initial, final = 1.47154 7.16977e-06 Final line search alpha, max atom move = 1 7.16977e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6488 | 7.6488 | 7.6488 | 0.0 | 81.75 Neigh | 0.68441 | 0.68441 | 0.68441 | 0.0 | 7.32 Comm | 0.23743 | 0.23743 | 0.23743 | 0.0 | 2.54 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.7839 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 865038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865038 -484.3724 -484.3724 293.74393 -542.24147 -100.07601 1523.5493 -484.3724 0 865100 -484.37627 -484.37627 -83.095245 -52.001844 -135.46428 -61.819616 -484.37627 0 865200 -484.37637 -484.37637 -0.98620564 0.49817914 -3.7056441 0.24884807 -484.37637 0 865300 -484.37638 -484.37638 -0.6070484 -1.5803727 0.83964537 -1.0804179 -484.37638 0 865400 -484.37638 -484.37638 -0.51920856 1.0672512 -0.4693921 -2.1554848 -484.37638 0 865500 -484.37638 -484.37638 -0.00022739935 -0.11859005 0.088234988 0.029672869 -484.37638 0 865600 -484.37638 -484.37638 0.00026948043 0.00083815926 -0.0047151146 0.0046853967 -484.37638 0 865700 -484.37638 -484.37638 3.7242369e-06 1.2734303e-05 3.6294889e-06 -5.1910812e-06 -484.37638 0 865800 -484.37638 -484.37638 5.0002592e-09 -9.8126617e-08 -8.1685603e-08 1.94813e-07 -484.37638 0 865824 -484.37638 -484.37638 5.405164e-09 -1.4467496e-08 -3.2031607e-10 3.1003304e-08 -484.37638 0 Loop time of 15.6028 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.372404958 -484.376375847 -484.376375847 Force two-norm initial, final = 1.34597 9.34563e-11 Force max component initial, final = 1.21372 2.46963e-11 Final line search alpha, max atom move = 1 2.46963e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.584 | 13.584 | 13.584 | 0.0 | 87.06 Neigh | 0.57154 | 0.57154 | 0.57154 | 0.0 | 3.66 Comm | 0.37231 | 0.37231 | 0.37231 | 0.0 | 2.39 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022053 | 0.022053 | 0.022053 | 0.0 | 0.14 Other | | 1.053 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 65 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 : 865824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865824 -484.27126 -484.27126 239.97513 -403.04017 -64.399838 1187.3654 -484.27126 0 865900 -484.27362 -484.27362 -8.2290617 4.7664896 -17.084926 -12.368749 -484.27362 0 866000 -484.27365 -484.27365 -0.8516095 0.14837236 -0.36474577 -2.3384551 -484.27365 0 866100 -484.27365 -484.27365 0.19593592 0.50909898 0.10814345 -0.029434661 -484.27365 0 866200 -484.27365 -484.27365 -0.035909204 0.0020255643 -0.060960213 -0.048792965 -484.27365 0 866300 -484.27365 -484.27365 -1.0183645e-05 -0.00050325733 0.00026787565 0.00020483074 -484.27365 0 866400 -484.27365 -484.27365 -0.00038419933 -0.00045974832 0.00032221152 -0.0010150612 -484.27365 0 866500 -484.27365 -484.27365 -0.00018785809 -0.00034030578 -7.8295e-05 -0.0001449735 -484.27365 0 866600 -484.27365 -484.27365 2.4658453e-07 4.1060277e-07 1.1585397e-07 2.1329685e-07 -484.27365 0 866700 -484.27365 -484.27365 -3.1392384e-08 -6.54044e-08 -4.1606396e-08 1.2833643e-08 -484.27365 0 866725 -484.27365 -484.27365 6.7124811e-10 -3.1241717e-09 -2.1049943e-09 7.2429104e-09 -484.27365 0 Loop time of 17.736 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.27126256 -484.273650218 -484.273650218 Force two-norm initial, final = 1.0427 1.37118e-11 Force max component initial, final = 0.94611 5.77092e-12 Final line search alpha, max atom move = 1 5.77092e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.865 | 15.865 | 15.865 | 0.0 | 89.45 Neigh | 0.51128 | 0.51128 | 0.51128 | 0.0 | 2.88 Comm | 0.33245 | 0.33245 | 0.33245 | 0.0 | 1.87 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.13 Other | | 1.005 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 866725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866725 -484.20202 -484.20202 177.59368 -266.727 -40.541341 840.0494 -484.20202 0 866800 -484.20315 -484.20315 -60.854351 -67.658938 -91.793128 -23.110988 -484.20315 0 866900 -484.20317 -484.20317 0.035748684 -0.089944281 -0.58828083 0.78547117 -484.20317 0 867000 -484.20317 -484.20317 0.0035889885 -0.041399496 0.035984997 0.016181464 -484.20317 0 867100 -484.20317 -484.20317 0.00028801513 0.0031527324 0.00042136765 -0.0027100546 -484.20317 0 867200 -484.20317 -484.20317 -7.2216307e-07 -8.2397424e-07 -4.8081505e-07 -8.6169993e-07 -484.20317 0 Loop time of 9.54966 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.202015465 -484.203171816 -484.203171816 Force two-norm initial, final = 0.731924 1.052e-09 Force max component initial, final = 0.669485 6.86715e-10 Final line search alpha, max atom move = 1 6.86715e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0279 | 8.0279 | 8.0279 | 0.0 | 84.06 Neigh | 0.60052 | 0.60052 | 0.60052 | 0.0 | 6.29 Comm | 0.27684 | 0.27684 | 0.27684 | 0.0 | 2.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.6431 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 867200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867200 -484.16516 -484.16516 110.35971 -125.85617 -20.112616 477.04793 -484.16516 0 867300 -484.16552 -484.16552 -6.3519477 -11.778363 -1.9817595 -5.2957202 -484.16552 0 867400 -484.16553 -484.16553 0.10823154 0.54953948 -0.15253055 -0.072314319 -484.16553 0 867500 -484.16553 -484.16553 0.025041841 0.34149311 -0.46376106 0.19739347 -484.16553 0 867600 -484.16553 -484.16553 -0.025502557 -0.027463915 -0.032918042 -0.016125715 -484.16553 0 867700 -484.16553 -484.16553 -1.3810246e-05 -1.5161476e-05 -2.3592058e-05 -2.6772053e-06 -484.16553 0 867750 -484.16553 -484.16553 1.0424727e-06 2.0725422e-06 1.2670008e-07 9.281758e-07 -484.16553 0 Loop time of 10.8285 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 = -484.165155873 -484.165525415 -484.165525415 Force two-norm initial, final = 0.409014 2.21443e-09 Force max component initial, final = 0.380238 1.65213e-09 Final line search alpha, max atom move = 1 1.65213e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4635 | 9.4635 | 9.4635 | 0.0 | 87.39 Neigh | 0.27685 | 0.27685 | 0.27685 | 0.0 | 2.56 Comm | 0.32963 | 0.32963 | 0.32963 | 0.0 | 3.04 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.01 Other | | 0.7571 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 867750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867750 -484.16109 -484.16109 10.001491 -16.828066 -3.7610126 50.593553 -484.16109 0 867800 -484.16111 -484.16111 -6.4171389 -12.577712 -9.7630362 3.0893318 -484.16111 0 867900 -484.16111 -484.16111 -2.4837721 -0.52331066 -1.1803972 -5.7476084 -484.16111 0 868000 -484.16111 -484.16111 0.14176702 -0.78009712 1.4738924 -0.26849418 -484.16111 0 868100 -484.16111 -484.16111 -0.02834963 -0.11709861 -0.0050540484 0.037103767 -484.16111 0 868200 -484.16111 -484.16111 0.00014760564 0.00024482602 2.8668903e-05 0.00016932199 -484.16111 0 868300 -484.16111 -484.16111 -6.5317088e-06 -7.2043642e-06 -7.0075853e-06 -5.383177e-06 -484.16111 0 868400 -484.16111 -484.16111 -2.821418e-08 2.2483988e-07 -2.2563026e-07 -8.3852165e-08 -484.16111 0 868492 -484.16111 -484.16111 6.2948963e-09 9.5431505e-09 8.4002882e-09 9.4125022e-10 -484.16111 0 Loop time of 14.191 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.161085262 -484.161108801 -484.161108801 Force two-norm initial, final = 0.0515867 1.29857e-11 Force max component initial, final = 0.0403296 7.60721e-12 Final line search alpha, max atom move = 1 7.60721e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 89.75 Neigh | 0.061016 | 0.061016 | 0.061016 | 0.0 | 0.43 Comm | 0.37433 | 0.37433 | 0.37433 | 0.0 | 2.64 Output | 0.016645 | 0.016645 | 0.016645 | 0.0 | 0.12 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 1.001 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868492 -484.18952 -484.18952 -64.071104 117.84067 13.995491 -324.04947 -484.18952 0 868500 -484.18966 -484.18966 -2.2168282 11.111612 41.308933 -59.07103 -484.18966 0 868600 -484.18972 -484.18972 -4.2360765 2.2026312 -8.2093019 -6.7015588 -484.18972 0 868700 -484.18972 -484.18972 -0.098103614 -3.6805739 0.61519086 2.7710722 -484.18972 0 868800 -484.18973 -484.18973 2.1905796 1.2493651 4.2060893 1.1162843 -484.18973 0 868900 -484.18973 -484.18973 0.037442185 0.012162764 -0.0015832987 0.10174709 -484.18973 0 869000 -484.18973 -484.18973 0.032416621 0.013768487 0.018745496 0.064735878 -484.18973 0 869100 -484.18973 -484.18973 -0.0028716055 -0.0016334236 -0.0060887579 -0.00089263494 -484.18973 0 869200 -484.18973 -484.18973 0.00035829385 -0.00064150636 0.00091640681 0.0007999811 -484.18973 0 869300 -484.18973 -484.18973 -1.3972596e-07 -7.9043508e-08 -3.1336509e-08 -3.0879787e-07 -484.18973 0 869400 -484.18973 -484.18973 -1.5735544e-08 -4.0163641e-08 -4.1787086e-09 -2.8642836e-09 -484.18973 0 869423 -484.18973 -484.18973 -4.904905e-10 3.8557394e-09 3.2912356e-09 -8.6184465e-09 -484.18973 0 Loop time of 18.2934 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.18952208 -484.189725339 -484.189725339 Force two-norm initial, final = 0.287651 1.55671e-11 Force max component initial, final = 0.258311 6.87016e-12 Final line search alpha, max atom move = 1 6.87016e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.127 | 16.127 | 16.127 | 0.0 | 88.16 Neigh | 0.38734 | 0.38734 | 0.38734 | 0.0 | 2.12 Comm | 0.52125 | 0.52125 | 0.52125 | 0.0 | 2.85 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.018404 | 0.018404 | 0.018404 | 0.0 | 0.10 Other | | 1.239 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 869423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869423 -484.25039 -484.25039 -149.12663 240.69812 24.467223 -712.54523 -484.25039 0 869500 -484.25126 -484.25126 -5.2221326 6.504484 -10.736867 -11.434015 -484.25126 0 869600 -484.25127 -484.25127 -0.76176389 -0.70234458 -1.1095192 -0.47342785 -484.25127 0 869700 -484.25127 -484.25127 -0.058673085 -0.22977133 -0.098167335 0.15191941 -484.25127 0 869800 -484.25127 -484.25127 0.0015206022 -0.018204687 0.020567877 0.002198616 -484.25127 0 869900 -484.25127 -484.25127 3.2493887e-05 -0.00047504637 0.00029458354 0.0002779445 -484.25127 0 870000 -484.25127 -484.25127 8.6757593e-06 2.3940802e-05 5.0658294e-06 -2.9793538e-06 -484.25127 0 870100 -484.25127 -484.25127 7.1778693e-08 8.4043112e-08 3.462585e-08 9.6667116e-08 -484.25127 0 870116 -484.25127 -484.25127 3.3681726e-08 5.8007724e-08 1.1230555e-08 3.1806898e-08 -484.25127 0 Loop time of 13.7651 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.250386424 -484.251271612 -484.251271612 Force two-norm initial, final = 0.624246 5.7032e-11 Force max component initial, final = 0.567963 4.62292e-11 Final line search alpha, max atom move = 1 4.62292e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.995 | 11.995 | 11.995 | 0.0 | 87.14 Neigh | 0.46841 | 0.46841 | 0.46841 | 0.0 | 3.40 Comm | 0.38297 | 0.38297 | 0.38297 | 0.0 | 2.78 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.021908 | 0.021908 | 0.021908 | 0.0 | 0.16 Other | | 0.8968 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870116 -484.34317 -484.34317 -227.49691 341.66023 45.125089 -1069.2761 -484.34317 0 870200 -484.34512 -484.34512 24.320617 68.85429 -25.797452 29.905015 -484.34512 0 870300 -484.34515 -484.34515 -4.1486808 -0.87313813 -4.309985 -7.2629193 -484.34515 0 870400 -484.34515 -484.34515 -1.337902 0.2689803 -1.7404412 -2.542245 -484.34515 0 870500 -484.34515 -484.34515 -0.29065524 -0.4171916 -1.0294833 0.57470916 -484.34515 0 870600 -484.34515 -484.34515 0.029921146 0.032956992 0.026187596 0.030618849 -484.34515 0 870700 -484.34515 -484.34515 -0.0059442285 -0.063639074 -0.032312377 0.078118766 -484.34515 0 870800 -484.34515 -484.34515 -0.00028077916 0.00013820751 0.00040518628 -0.0013857313 -484.34515 0 870900 -484.34515 -484.34515 -1.7374645e-05 -1.6913913e-05 -1.6920519e-05 -1.8289504e-05 -484.34515 0 871000 -484.34515 -484.34515 -1.362489e-07 -1.7972537e-07 -1.8480808e-07 -4.4213234e-08 -484.34515 0 871081 -484.34515 -484.34515 -2.7053352e-09 -1.4937027e-08 2.051409e-09 4.7696126e-09 -484.34515 0 Loop time of 19.1324 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.343169528 -484.345151758 -484.345151758 Force two-norm initial, final = 0.932222 1.53163e-11 Force max component initial, final = 0.852211 1.19016e-11 Final line search alpha, max atom move = 1 1.19016e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.829 | 16.829 | 16.829 | 0.0 | 87.96 Neigh | 0.41061 | 0.41061 | 0.41061 | 0.0 | 2.15 Comm | 0.52037 | 0.52037 | 0.52037 | 0.0 | 2.72 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.11 Modify | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.01 Other | | 1.35 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 871081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871081 -484.46698 -484.46698 -294.4837 461.23013 64.812992 -1409.4942 -484.46698 0 871100 -484.46984 -484.46984 -159.83476 -210.23815 -220.40527 -48.860849 -484.46984 0 871200 -484.47043 -484.47043 6.9996153 14.156895 2.6055477 4.2364032 -484.47043 0 871300 -484.47046 -484.47046 0.75914212 6.0374415 2.6603743 -6.4203894 -484.47046 0 871400 -484.47046 -484.47046 0.24207774 0.40455883 -0.23247418 0.55414858 -484.47046 0 871500 -484.47046 -484.47046 0.0076312745 0.0079848128 0.0063671597 0.0085418509 -484.47046 0 871600 -484.47046 -484.47046 1.8801016e-06 -3.3883139e-07 4.5453177e-06 1.4338186e-06 -484.47046 0 871700 -484.47046 -484.47046 1.0420703e-07 5.1813645e-07 -1.2390022e-08 -1.9312534e-07 -484.47046 0 871760 -484.47046 -484.47046 7.4096372e-09 5.0963905e-09 8.5934257e-09 8.5390954e-09 -484.47046 0 Loop time of 13.8976 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.466976014 -484.470457649 -484.470457649 Force two-norm initial, final = 1.23117 1.42081e-11 Force max component initial, final = 1.12317 6.8466e-12 Final line search alpha, max atom move = 1 6.8466e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.806 | 11.806 | 11.806 | 0.0 | 84.95 Neigh | 0.68444 | 0.68444 | 0.68444 | 0.0 | 4.92 Comm | 0.49334 | 0.49334 | 0.49334 | 0.0 | 3.55 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.01 Other | | 0.9116 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 871760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871760 -484.62012 -484.62012 -335.4049 566.17119 101.7037 -1674.0896 -484.62012 0 871800 -484.62481 -484.62481 19.288711 -39.425487 -56.318713 153.61033 -484.62481 0 871900 -484.62527 -484.62527 39.379272 26.943716 26.235433 64.958667 -484.62527 0 872000 -484.62529 -484.62529 8.2551577 5.0830418 12.700929 6.981502 -484.62529 0 872100 -484.62529 -484.62529 0.23673261 0.56322358 0.57064582 -0.42367157 -484.62529 0 872200 -484.62529 -484.62529 0.037144418 -0.098464866 0.06745879 0.14243933 -484.62529 0 872300 -484.62529 -484.62529 0.0056991145 0.0054424121 0.0060079728 0.0056469586 -484.62529 0 872400 -484.62529 -484.62529 0.00086209707 0.0039249131 -0.00074444929 -0.0005941726 -484.62529 0 872500 -484.62529 -484.62529 3.8503817e-05 4.5835127e-05 3.1266844e-05 3.8409478e-05 -484.62529 0 872600 -484.62529 -484.62529 -3.3424932e-09 -8.6960366e-09 8.3048893e-09 -9.6363324e-09 -484.62529 0 872630 -484.62529 -484.62529 -3.8867121e-12 2.5128973e-09 -5.6534626e-09 3.1289051e-09 -484.62529 0 Loop time of 18.0365 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.620117075 -484.625293232 -484.625293232 Force two-norm initial, final = 1.47021 6.37183e-12 Force max component initial, final = 1.33371 4.5031e-12 Final line search alpha, max atom move = 1 4.5031e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.273 | 15.273 | 15.273 | 0.0 | 84.68 Neigh | 1.1855 | 1.1855 | 1.1855 | 0.0 | 6.57 Comm | 0.45233 | 0.45233 | 0.45233 | 0.0 | 2.51 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.12 Modify | 0.038513 | 0.038513 | 0.038513 | 0.0 | 0.21 Other | | 1.066 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872630 -484.79949 -484.79949 -387.32598 607.60245 142.3419 -1911.9223 -484.79949 0 872700 -484.80622 -484.80622 -38.249999 -38.275175 3.1472402 -79.622063 -484.80622 0 872800 -484.80647 -484.80647 -3.0061232 -1.584133 14.111994 -21.54623 -484.80647 0 872900 -484.80648 -484.80648 -0.60422708 -0.63754455 -0.3177948 -0.85734189 -484.80648 0 873000 -484.80648 -484.80648 0.18630535 0.78876945 -0.84038954 0.61053614 -484.80648 0 873100 -484.80648 -484.80648 -0.0023824625 -0.0058564434 -0.014999091 0.013708147 -484.80648 0 873173 -484.80648 -484.80648 0.0037088256 0.024106412 -0.023935848 0.010955913 -484.80648 0 Loop time of 11.443 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.799486714 -484.806476593 -484.806476593 Force two-norm initial, final = 1.67268 2.93446e-05 Force max component initial, final = 1.52278 1.91904e-05 Final line search alpha, max atom move = 1 1.91904e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5787 | 9.5787 | 9.5787 | 0.0 | 83.71 Neigh | 1.0042 | 1.0042 | 1.0042 | 0.0 | 8.78 Comm | 0.35746 | 0.35746 | 0.35746 | 0.0 | 3.12 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.5012 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 114 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 : 873173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873173 -485.00128 -485.00128 -425.53292 643.58572 190.56778 -2110.7523 -485.00128 0 873200 -485.00883 -485.00883 -201.89861 -412.19325 -350.08447 156.58188 -485.00883 0 873300 -485.00993 -485.00993 5.3284949 33.612672 -17.203985 -0.42320248 -485.00993 0 873400 -485.00996 -485.00996 1.4081337 1.1955698 -1.2087327 4.2375641 -485.00996 0 873500 -485.00996 -485.00996 2.8816835 1.9489846 4.1089716 2.5870942 -485.00996 0 873600 -485.00996 -485.00996 1.728648 -0.098746861 2.4810917 2.8035991 -485.00996 0 873700 -485.00996 -485.00996 0.41445449 -0.012116059 1.1162148 0.13926473 -485.00996 0 873800 -485.00996 -485.00996 -0.13422825 0.29665081 -0.31311059 -0.38622497 -485.00996 0 873900 -485.00996 -485.00996 -0.39936186 -0.29551006 -0.55574713 -0.34682838 -485.00996 0 874000 -485.00996 -485.00996 -0.00059299103 -0.00097004865 -0.0001818769 -0.00062704754 -485.00996 0 874100 -485.00996 -485.00996 -5.8351589e-06 -5.011132e-06 -5.7046657e-06 -6.7896789e-06 -485.00996 0 874200 -485.00996 -485.00996 -1.6505892e-07 7.2161573e-08 1.7336041e-07 -7.4069875e-07 -485.00996 0 874300 -485.00996 -485.00996 -4.1429855e-09 7.4602013e-09 -5.3402512e-08 3.3513354e-08 -485.00996 0 874375 -485.00996 -485.00996 -2.2956548e-08 1.7242793e-08 -3.7506357e-08 -4.8606082e-08 -485.00996 0 Loop time of 23.9223 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.001283664 -485.009957784 -485.009957784 Force two-norm initial, final = 1.84302 5.10192e-11 Force max component initial, final = 1.68063 3.87074e-11 Final line search alpha, max atom move = 1 3.87074e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 87.95 Neigh | 0.65511 | 0.65511 | 0.65511 | 0.0 | 2.74 Comm | 0.69727 | 0.69727 | 0.69727 | 0.0 | 2.91 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0025907 | 0.0025907 | 0.0025907 | 0.0 | 0.01 Other | | 1.526 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 84 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 : 874375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874375 -485.22023 -485.22023 -472.46188 601.02754 244.21906 -2262.6322 -485.22023 0 874400 -485.22916 -485.22916 65.165062 5.4521764 357.32047 -167.27745 -485.22916 0 874500 -485.23034 -485.23034 2.8525335 -12.997572 12.546862 9.0083108 -485.23034 0 874600 -485.23035 -485.23035 0.68812364 -0.43549246 1.7133585 0.78650488 -485.23035 0 874700 -485.23035 -485.23035 -0.48728672 -0.70069345 -0.090708801 -0.6704579 -485.23035 0 874800 -485.23035 -485.23035 0.45017259 0.54704373 0.48686291 0.31661115 -485.23035 0 874900 -485.23035 -485.23035 0.095987915 0.093756965 0.089060292 0.10514649 -485.23035 0 875000 -485.23035 -485.23035 0.09519581 0.13400616 0.039961895 0.11161938 -485.23035 0 875100 -485.23035 -485.23035 0.14412629 0.087857343 0.10251294 0.24200857 -485.23035 0 875197 -485.23035 -485.23035 -0.0012581137 -0.000755443 0.00027589925 -0.0032947974 -485.23035 0 Loop time of 16.4485 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.220227671 -485.230351779 -485.230351779 Force two-norm initial, final = 1.95973 2.71146e-06 Force max component initial, final = 1.80098 2.62305e-06 Final line search alpha, max atom move = 1 2.62305e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.562 | 14.562 | 14.562 | 0.0 | 88.53 Neigh | 0.55621 | 0.55621 | 0.55621 | 0.0 | 3.38 Comm | 0.33798 | 0.33798 | 0.33798 | 0.0 | 2.05 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0017853 | 0.0017853 | 0.0017853 | 0.0 | 0.01 Other | | 0.9902 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 875197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875197 -485.44919 -485.44919 -479.43243 540.31546 312.11491 -2290.7277 -485.44919 0 875200 -485.45467 -485.45467 -801.23287 -2819.1618 -175.48327 590.94642 -485.45467 0 875300 -485.45984 -485.45984 17.339885 -6.0746946 64.678704 -6.5843537 -485.45984 0 875400 -485.46001 -485.46001 -0.063469506 -0.170532 -0.049644582 0.029768066 -485.46001 0 875500 -485.46001 -485.46001 0.7482679 0.19388002 4.0120426 -1.9611189 -485.46001 0 875600 -485.46001 -485.46001 -0.15940395 -0.072548855 -0.26297756 -0.14268543 -485.46001 0 875700 -485.46001 -485.46001 -0.0040876993 -0.0077664786 -0.0003531567 -0.0041434626 -485.46001 0 875800 -485.46001 -485.46001 0.019472489 0.0055889535 0.036497306 0.016331207 -485.46001 0 875900 -485.46001 -485.46001 -0.0018693719 0.001448042 -0.0034844384 -0.0035717193 -485.46001 0 876000 -485.46001 -485.46001 9.787945e-07 -7.5559306e-07 2.3141565e-06 1.37782e-06 -485.46001 0 876100 -485.46001 -485.46001 2.7776021e-09 -1.194489e-08 -1.2672729e-08 3.2950424e-08 -485.46001 0 876200 -485.46001 -485.46001 1.8308745e-09 8.4486991e-10 -1.3807169e-10 4.7858253e-09 -485.46001 0 876202 -485.46001 -485.46001 -9.2149243e-09 5.5211921e-09 -9.1638663e-09 -2.4002099e-08 -485.46001 0 Loop time of 20.3755 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.44918955 -485.460010771 -485.460010771 Force two-norm initial, final = 1.98 2.13804e-11 Force max component initial, final = 1.82272 1.91025e-11 Final line search alpha, max atom move = 1 1.91025e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 86.91 Neigh | 0.87308 | 0.87308 | 0.87308 | 0.0 | 4.28 Comm | 0.56918 | 0.56918 | 0.56918 | 0.0 | 2.79 Output | 0.02088 | 0.02088 | 0.02088 | 0.0 | 0.10 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.01 Other | | 1.201 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 115 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 : 876202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876202 -485.67818 -485.67818 -469.43772 439.28781 393.03409 -2240.6351 -485.67818 0 876300 -485.68879 -485.68879 -26.972896 21.43393 -41.30815 -61.044468 -485.68879 0 876400 -485.68886 -485.68886 2.209243 2.2308746 -5.8866693 10.283524 -485.68886 0 876500 -485.68886 -485.68886 0.76958098 2.6543176 -0.012022667 -0.33355203 -485.68886 0 876600 -485.68886 -485.68886 -0.13672352 -0.26455665 -0.92697647 0.78136257 -485.68886 0 876700 -485.68886 -485.68886 -0.00074634935 -0.0010922588 -0.00049777957 -0.00064900967 -485.68886 0 876800 -485.68886 -485.68886 -4.5377844e-05 -0.00012254077 5.6304812e-05 -6.9897577e-05 -485.68886 0 876900 -485.68886 -485.68886 -3.7567838e-07 -3.2666776e-07 -3.5255643e-07 -4.4781095e-07 -485.68886 0 877000 -485.68886 -485.68886 -1.287495e-07 -4.1460656e-08 -1.3252994e-07 -2.1225791e-07 -485.68886 0 877032 -485.68886 -485.68886 5.4382201e-09 1.1163044e-08 2.4004851e-09 2.751131e-09 -485.68886 0 Loop time of 16.6812 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.678175667 -485.688860641 -485.688860641 Force two-norm initial, final = 1.93405 1.09433e-11 Force max component initial, final = 1.78227 8.87469e-12 Final line search alpha, max atom move = 1 8.87469e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.659 | 14.659 | 14.659 | 0.0 | 87.88 Neigh | 0.63924 | 0.63924 | 0.63924 | 0.0 | 3.83 Comm | 0.31501 | 0.31501 | 0.31501 | 0.0 | 1.89 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.01 Other | | 1.065 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 877032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877032 -485.8955 -485.8955 -439.69215 279.97015 485.76526 -2084.8119 -485.8955 0 877100 -485.90475 -485.90475 -40.772121 -83.278159 14.178419 -53.216623 -485.90475 0 877200 -485.90504 -485.90504 -0.91716519 -0.27625521 3.3795037 -5.8547441 -485.90504 0 877300 -485.90505 -485.90505 0.259223 -3.2312996 -1.0954216 5.1043902 -485.90505 0 877400 -485.90505 -485.90505 -0.1965177 -0.25994778 0.038247246 -0.36785256 -485.90505 0 877500 -485.90505 -485.90505 0.08643562 0.14137126 0.081882188 0.036053406 -485.90505 0 877600 -485.90505 -485.90505 -0.006406268 0.019438492 -0.0084807705 -0.030176525 -485.90505 0 877630 -485.90505 -485.90505 -0.018090982 0.0019429027 -0.053910937 -0.0023049123 -485.90505 0 Loop time of 12.2187 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.895497885 -485.905047621 -485.905047621 Force two-norm initial, final = 1.80348 4.38984e-05 Force max component initial, final = 1.6578 4.28527e-05 Final line search alpha, max atom move = 1 4.28527e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 85.54 Neigh | 0.63725 | 0.63725 | 0.63725 | 0.0 | 5.22 Comm | 0.21909 | 0.21909 | 0.21909 | 0.0 | 1.79 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.9087 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 877630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877630 -486.08916 -486.08916 -404.53621 58.906949 581.28511 -1853.8007 -486.08916 0 877700 -486.09661 -486.09661 -27.163653 -27.346868 -65.945562 11.801473 -486.09661 0 877800 -486.09677 -486.09677 2.9425397 -12.338117 -9.2228545 30.38859 -486.09677 0 877900 -486.09678 -486.09678 1.1069883 -0.794713 6.3951021 -2.2794244 -486.09678 0 878000 -486.09678 -486.09678 -1.3147908 -0.075601751 -1.8509132 -2.0178576 -486.09678 0 878100 -486.09678 -486.09678 0.0034088008 0.0058626194 -0.00025055444 0.0046143374 -486.09678 0 878200 -486.09678 -486.09678 -5.8239368e-05 -2.7263954e-05 -8.3426833e-05 -6.4027317e-05 -486.09678 0 878300 -486.09678 -486.09678 -6.2788147e-09 4.9615885e-08 -1.0402907e-07 3.5576738e-08 -486.09678 0 878313 -486.09678 -486.09678 6.2052138e-08 8.3183608e-08 4.6196884e-08 5.6775921e-08 -486.09678 0 Loop time of 14.0732 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.089159072 -486.096776861 -486.096776861 Force two-norm initial, final = 1.62098 8.94744e-11 Force max component initial, final = 1.47368 6.61046e-11 Final line search alpha, max atom move = 1 6.61046e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.038 | 12.038 | 12.038 | 0.0 | 85.54 Neigh | 0.90456 | 0.90456 | 0.90456 | 0.0 | 6.43 Comm | 0.3387 | 0.3387 | 0.3387 | 0.0 | 2.41 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.13 Other | | 0.774 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 102 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 : 878313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878313 -486.24746 -486.24746 -347.6321 -206.348 678.17289 -1514.7212 -486.24746 0 878400 -486.2526 -486.2526 39.283789 -8.822878 37.844239 88.830007 -486.2526 0 878500 -486.25264 -486.25264 0.73739937 -2.4749221 1.5969794 3.0901408 -486.25264 0 878600 -486.25264 -486.25264 -0.10034317 -4.0798751 1.2068483 2.5719972 -486.25264 0 878700 -486.25264 -486.25264 -0.0089287382 -0.05620482 -0.0071356313 0.036554237 -486.25264 0 878800 -486.25264 -486.25264 0.0017237262 -0.054327772 0.062116659 -0.002617708 -486.25264 0 878900 -486.25264 -486.25264 -0.00030425364 -0.00044621184 -0.0001012061 -0.00036534298 -486.25264 0 879000 -486.25264 -486.25264 -1.0150435e-07 -1.7379362e-06 1.6754901e-06 -2.4206694e-07 -486.25264 0 879100 -486.25264 -486.25264 3.5568476e-08 4.4158484e-08 3.1366388e-08 3.1180556e-08 -486.25264 0 879200 -486.25264 -486.25264 4.9556084e-09 1.7195512e-08 3.3933823e-09 -5.722069e-09 -486.25264 0 879237 -486.25264 -486.25264 -5.6124162e-09 -5.0166584e-10 -9.0320694e-09 -7.3035132e-09 -486.25264 0 Loop time of 18.4107 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.247464924 -486.252637987 -486.252637987 Force two-norm initial, final = 1.3882 9.67742e-12 Force max component initial, final = 1.20383 7.17512e-12 Final line search alpha, max atom move = 1 7.17512e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.208 | 16.208 | 16.208 | 0.0 | 88.04 Neigh | 0.58436 | 0.58436 | 0.58436 | 0.0 | 3.17 Comm | 0.3462 | 0.3462 | 0.3462 | 0.0 | 1.88 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.01 Other | | 1.269 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 879237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879237 -486.36196 -486.36196 -219.80531 -391.75033 777.35031 -1045.0159 -486.36196 0 879300 -486.36453 -486.36453 8.6860845 95.829771 -16.184101 -53.587416 -486.36453 0 879400 -486.36465 -486.36465 -0.061065669 1.5008605 -13.883704 12.199647 -486.36465 0 879500 -486.36466 -486.36466 0.50649986 2.935769 -1.6241128 0.20784334 -486.36466 0 879600 -486.36466 -486.36466 1.6658592 1.4211026 2.1092635 1.4672116 -486.36466 0 879700 -486.36466 -486.36466 0.013747993 0.020841525 0.00039470488 0.020007748 -486.36466 0 879720 -486.36466 -486.36466 -0.074065922 -0.065255122 -0.082242991 -0.074699654 -486.36466 0 Loop time of 10.3711 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.36196478 -486.36465809 -486.36465809 Force two-norm initial, final = 1.1184 0.000105376 Force max component initial, final = 0.830358 6.53217e-05 Final line search alpha, max atom move = 1 6.53217e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3126 | 8.3126 | 8.3126 | 0.0 | 80.15 Neigh | 0.92857 | 0.92857 | 0.92857 | 0.0 | 8.95 Comm | 0.2182 | 0.2182 | 0.2182 | 0.0 | 2.10 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.01 Other | | 0.9105 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879720 -486.42822 -486.42822 -112.31683 -592.76695 850.31133 -594.49489 -486.42822 0 879800 -486.42925 -486.42925 -4.3796553 8.6772473 1.5870731 -23.403286 -486.42925 0 879900 -486.42926 -486.42926 1.283367 0.66820088 2.1108065 1.0710936 -486.42926 0 880000 -486.42926 -486.42926 -0.66921957 -0.6751151 -1.2947248 -0.03781881 -486.42926 0 880100 -486.42926 -486.42926 -0.0034724103 -0.012096294 -0.0025512189 0.0042302821 -486.42926 0 880200 -486.42926 -486.42926 -0.0004551198 -0.0015009905 -0.0069351641 0.0070707952 -486.42926 0 880300 -486.42926 -486.42926 -3.1657401e-05 -7.032713e-05 -2.1887137e-05 -2.757937e-06 -486.42926 0 880400 -486.42926 -486.42926 -2.5782628e-07 -1.3505845e-06 9.7795399e-07 -4.0084835e-07 -486.42926 0 880500 -486.42926 -486.42926 1.6582976e-09 2.797326e-09 -1.3627677e-09 3.5403345e-09 -486.42926 0 880573 -486.42926 -486.42926 -5.6387492e-09 -1.3402388e-08 -1.5275595e-08 1.1761735e-08 -486.42926 0 Loop time of 16.9849 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.428224231 -486.429260797 -486.429260797 Force two-norm initial, final = 0.964005 1.88561e-11 Force max component initial, final = 0.675562 1.21314e-11 Final line search alpha, max atom move = 1 1.21314e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.688 | 14.688 | 14.688 | 0.0 | 86.48 Neigh | 0.4694 | 0.4694 | 0.4694 | 0.0 | 2.76 Comm | 0.62269 | 0.62269 | 0.62269 | 0.0 | 3.67 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.022253 | 0.022253 | 0.022253 | 0.0 | 0.13 Other | | 1.182 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 880573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880573 -486.44807 -486.44807 -39.261976 -828.88365 888.05799 -176.96027 -486.44807 0 880600 -486.44841 -486.44841 9.6702707 26.031464 4.6917745 -1.712426 -486.44841 0 880700 -486.44842 -486.44842 1.2712367 4.7960016 0.90563829 -1.8879298 -486.44842 0 880800 -486.44842 -486.44842 0.34361467 -0.20732412 0.53515832 0.7030098 -486.44842 0 880900 -486.44842 -486.44842 0.17189846 -0.07755764 0.40721775 0.18603526 -486.44842 0 881000 -486.44842 -486.44842 0.01804655 0.28874225 -0.12198426 -0.11261834 -486.44842 0 881100 -486.44842 -486.44842 7.7961431e-05 2.0331406e-05 0.00066222827 -0.00044867539 -486.44842 0 881200 -486.44842 -486.44842 2.0381743e-05 -3.3370092e-05 2.5912161e-05 6.860316e-05 -486.44842 0 881300 -486.44842 -486.44842 8.2090868e-09 3.0138711e-08 -2.6095713e-08 2.0584263e-08 -486.44842 0 881347 -486.44842 -486.44842 2.1785446e-09 6.6074703e-09 3.0962851e-09 -3.1681215e-09 -486.44842 0 Loop time of 15.1017 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.448072866 -486.448418323 -486.448418323 Force two-norm initial, final = 0.976966 8.54599e-12 Force max component initial, final = 0.705507 5.25091e-12 Final line search alpha, max atom move = 1 5.25091e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 89.96 Neigh | 0.1244 | 0.1244 | 0.1244 | 0.0 | 0.82 Comm | 0.4151 | 0.4151 | 0.4151 | 0.0 | 2.75 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.15 Other | | 0.9548 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 881347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881347 -486.42884 -486.42884 41.337978 -946.82736 888.13495 182.70634 -486.42884 0 881400 -486.4292 -486.4292 -5.9528101 -2.6226137 -14.366476 -0.869341 -486.4292 0 881500 -486.4292 -486.4292 0.39856681 1.3911494 0.013217297 -0.20866626 -486.4292 0 881600 -486.4292 -486.4292 0.6267453 0.31795136 0.15757162 1.4047129 -486.4292 0 881700 -486.4292 -486.4292 0.07101661 0.27524013 -0.71062869 0.64843839 -486.4292 0 881800 -486.4292 -486.4292 -0.003207134 -0.0033586736 -0.00337551 -0.0028872184 -486.4292 0 881900 -486.4292 -486.4292 -1.0248754e-05 -6.6862594e-06 -1.3264051e-05 -1.0795951e-05 -486.4292 0 881915 -486.4292 -486.4292 7.7134899e-06 1.5985253e-06 3.0167777e-06 1.8525167e-05 -486.4292 0 Loop time of 11.1772 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.428835731 -486.429204409 -486.429204409 Force two-norm initial, final = 1.04297 3.90207e-08 Force max component initial, final = 0.75218 1.47164e-08 Final line search alpha, max atom move = 1 1.47164e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8712 | 9.8712 | 9.8712 | 0.0 | 88.32 Neigh | 0.1683 | 0.1683 | 0.1683 | 0.0 | 1.51 Comm | 0.28147 | 0.28147 | 0.28147 | 0.0 | 2.52 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.8547 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 881915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881915 -486.3814 -486.3814 97.083909 -995.50115 841.40054 445.35234 -486.3814 0 882000 -486.38212 -486.38212 4.8956974 6.9296835 3.711538 4.0458707 -486.38212 0 882100 -486.38212 -486.38212 -1.9655641 -1.8972792 -1.35802 -2.6413931 -486.38212 0 882200 -486.38212 -486.38212 -0.70412128 -0.71184841 0.077778002 -1.4782934 -486.38212 0 882300 -486.38212 -486.38212 -0.07956224 -0.077012904 -0.12788757 -0.033786244 -486.38212 0 882400 -486.38212 -486.38212 2.3233712e-05 -0.003294216 0.0028203106 0.00054360652 -486.38212 0 882500 -486.38212 -486.38212 0.0035794772 0.0062991672 0.00089069816 0.0035485663 -486.38212 0 882600 -486.38212 -486.38212 -6.3666822e-06 -2.9898898e-05 -3.6828611e-06 1.4481713e-05 -486.38212 0 882686 -486.38212 -486.38212 -6.4823897e-07 -9.7181223e-07 -8.9201076e-07 -8.0893919e-08 -486.38212 0 Loop time of 15.3841 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 = -486.381399364 -486.382121527 -486.382121527 Force two-norm initial, final = 1.1012 1.17003e-09 Force max component initial, final = 0.790864 7.72395e-10 Final line search alpha, max atom move = 1 7.72395e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 87.71 Neigh | 0.51382 | 0.51382 | 0.51382 | 0.0 | 3.34 Comm | 0.38707 | 0.38707 | 0.38707 | 0.0 | 2.52 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.14 Modify | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.14 Other | | 0.9476 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882686 -486.31789 -486.31789 120.24578 -976.12008 743.52993 593.32749 -486.31789 0 882700 -486.31879 -486.31879 31.287412 51.092809 10.62732 32.142107 -486.31879 0 882800 -486.31891 -486.31891 -2.0049843 -0.15375881 -1.7095897 -4.1516043 -486.31891 0 882900 -486.31891 -486.31891 0.19948851 -0.45896723 1.7462563 -0.68882348 -486.31891 0 883000 -486.31891 -486.31891 -0.0088430693 0.020772044 -0.035767467 -0.011533785 -486.31891 0 883100 -486.31891 -486.31891 -0.0014051279 -0.0011339673 -0.0010523671 -0.0020290493 -486.31891 0 883200 -486.31891 -486.31891 2.7154177e-07 4.9173126e-07 3.8836217e-08 2.8405782e-07 -486.31891 0 883300 -486.31891 -486.31891 -4.1820566e-09 -3.2111698e-09 -1.7260749e-10 -9.1623925e-09 -486.31891 0 883400 -486.31891 -486.31891 -1.9174407e-09 -1.8774496e-09 -4.5053007e-09 6.3042814e-10 -486.31891 0 Loop time of 14.122 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.317893206 -486.318910627 -486.318910627 Force two-norm initial, final = 1.09514 4.5491e-12 Force max component initial, final = 0.775507 3.57858e-12 Final line search alpha, max atom move = 1 3.57858e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 88.96 Neigh | 0.25334 | 0.25334 | 0.25334 | 0.0 | 1.79 Comm | 0.45398 | 0.45398 | 0.45398 | 0.0 | 3.21 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.15 Modify | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.13 Other | | 0.8126 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 883400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883400 -486.24981 -486.24981 167.74869 -837.77944 654.67863 686.34688 -486.24981 0 883500 -486.25095 -486.25095 -2.1976723 -2.2980566 -2.0216632 -2.273297 -486.25095 0 883600 -486.25096 -486.25096 -0.043093993 -0.38680394 1.0915481 -0.83402611 -486.25096 0 883700 -486.25096 -486.25096 -0.9438193 -1.8501844 -0.11055487 -0.87071862 -486.25096 0 883800 -486.25096 -486.25096 -0.0010187849 -0.003214458 -0.0015699291 0.0017280325 -486.25096 0 883900 -486.25096 -486.25096 -8.2258362e-05 -0.00016471373 -0.00010404096 2.1979602e-05 -486.25096 0 884000 -486.25096 -486.25096 -9.4728966e-08 1.7930004e-06 -1.5760898e-06 -5.0109757e-07 -486.25096 0 884100 -486.25096 -486.25096 4.1802693e-08 1.048569e-07 2.5434311e-07 -2.3379193e-07 -486.25096 0 884200 -486.25096 -486.25096 3.3949913e-09 -7.0156324e-09 1.0683739e-08 6.5168674e-09 -486.25096 0 884296 -486.25096 -486.25096 1.8447127e-09 3.5083477e-09 5.2358933e-09 -3.2101031e-09 -486.25096 0 Loop time of 17.6912 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.249813657 -486.250955727 -486.250955727 Force two-norm initial, final = 1.02115 6.36228e-12 Force max component initial, final = 0.665642 4.1595e-12 Final line search alpha, max atom move = 1 4.1595e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 88.38 Neigh | 0.42414 | 0.42414 | 0.42414 | 0.0 | 2.40 Comm | 0.41559 | 0.41559 | 0.41559 | 0.0 | 2.35 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.13 Other | | 1.194 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 884296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884296 -486.18701 -486.18701 116.1341 -736.10419 492.06438 592.44212 -486.18701 0 884300 -486.18758 -486.18758 59.696137 -223.74829 -171.20322 574.03993 -486.18758 0 884400 -486.1879 -486.1879 -3.301041 10.164628 -3.8963021 -16.171448 -486.1879 0 884500 -486.1879 -486.1879 -0.753821 -1.8809843 0.35966387 -0.74014258 -486.1879 0 884600 -486.1879 -486.1879 -0.84035865 2.839223e-05 -2.070957 -0.45014732 -486.1879 0 884700 -486.1879 -486.1879 0.0079869785 0.032048433 0.012426093 -0.02051359 -486.1879 0 884800 -486.1879 -486.1879 -0.0050382776 -0.003334508 -0.0075450368 -0.004235288 -486.1879 0 884900 -486.1879 -486.1879 1.7941322e-06 -4.8981146e-06 7.875092e-06 2.4054193e-06 -486.1879 0 885000 -486.1879 -486.1879 2.2127663e-07 1.329224e-06 8.2104003e-07 -1.4864341e-06 -486.1879 0 885100 -486.1879 -486.1879 3.2395484e-09 1.765603e-08 -1.7071916e-08 9.1345311e-09 -486.1879 0 885189 -486.1879 -486.1879 -3.5768762e-09 -2.004538e-08 -1.9692125e-09 1.1283964e-08 -486.1879 0 Loop time of 17.5467 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.187012549 -486.187900073 -486.187900073 Force two-norm initial, final = 0.862216 1.87178e-11 Force max component initial, final = 0.584915 1.59335e-11 Final line search alpha, max atom move = 1 1.59335e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.705 | 15.705 | 15.705 | 0.0 | 89.50 Neigh | 0.29249 | 0.29249 | 0.29249 | 0.0 | 1.67 Comm | 0.39053 | 0.39053 | 0.39053 | 0.0 | 2.23 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.018203 | 0.018203 | 0.018203 | 0.0 | 0.10 Other | | 1.141 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 885189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885189 -486.13623 -486.13623 127.34563 -533.6199 389.2176 526.4392 -486.13623 0 885200 -486.13671 -486.13671 -53.810036 -79.773859 -178.74346 97.087207 -486.13671 0 885300 -486.13684 -486.13684 -0.71161555 -0.1077585 -19.659229 17.632141 -486.13684 0 885400 -486.13684 -486.13684 -0.20904242 -0.4409506 -0.11444955 -0.071727116 -486.13684 0 885500 -486.13684 -486.13684 -0.0045523309 -0.0032134106 -0.0039942427 -0.0064493396 -486.13684 0 885600 -486.13684 -486.13684 0.0024505786 0.0043084755 0.0017960201 0.0012472401 -486.13684 0 885700 -486.13684 -486.13684 2.2039357e-07 1.0150653e-06 -2.4341867e-07 -1.104659e-07 -486.13684 0 885800 -486.13684 -486.13684 -8.717492e-09 -1.5989318e-08 -1.6030507e-08 5.8673486e-09 -486.13684 0 885806 -486.13684 -486.13684 3.3351088e-09 -8.6899634e-10 1.3893635e-12 1.0872934e-08 -486.13684 0 Loop time of 12.1554 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.136228576 -486.136841503 -486.136841503 Force two-norm initial, final = 0.684522 1.1263e-11 Force max component initial, final = 0.424047 8.63975e-12 Final line search alpha, max atom move = 1 8.63975e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 87.35 Neigh | 0.34199 | 0.34199 | 0.34199 | 0.0 | 2.81 Comm | 0.34304 | 0.34304 | 0.34304 | 0.0 | 2.82 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.01 Other | | 0.8508 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 885806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885806 -486.10251 -486.10251 66.810085 -352.33118 227.97601 324.78543 -486.10251 0 885900 -486.10276 -486.10276 -0.43362691 -1.197271 1.0876489 -1.1912586 -486.10276 0 886000 -486.10276 -486.10276 -2.6645199 -2.6720288 -3.2730152 -2.0485157 -486.10276 0 886100 -486.10276 -486.10276 -0.0043895476 -0.17367771 0.13582348 0.024685594 -486.10276 0 886200 -486.10276 -486.10276 0.0046165248 0.011126851 0.038604436 -0.035881713 -486.10276 0 886300 -486.10276 -486.10276 5.7202498e-05 5.6418221e-05 1.489589e-05 0.00010029338 -486.10276 0 886400 -486.10276 -486.10276 7.4544188e-06 -2.0991378e-06 8.9151275e-07 2.3570881e-05 -486.10276 0 886469 -486.10276 -486.10276 -8.7233864e-06 -2.0691389e-05 -7.866991e-06 2.3882213e-06 -486.10276 0 Loop time of 13.0316 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 = -486.102506602 -486.102761629 -486.102761629 Force two-norm initial, final = 0.430933 1.8081e-08 Force max component initial, final = 0.280004 1.64464e-08 Final line search alpha, max atom move = 1 1.64464e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 88.10 Neigh | 0.22615 | 0.22615 | 0.22615 | 0.0 | 1.74 Comm | 0.33451 | 0.33451 | 0.33451 | 0.0 | 2.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.01 Other | | 0.9889 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 886469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886469 -486.0886 -486.0886 32.867426 -132.53047 97.950658 133.18209 -486.0886 0 886500 -486.08864 -486.08864 -9.0884565 -1.3462412 -14.103929 -11.8152 -486.08864 0 886600 -486.08864 -486.08864 0.020561282 0.29556363 -0.18052157 -0.053358213 -486.08864 0 886700 -486.08864 -486.08864 -0.0043097204 -0.038465789 0.004498684 0.021037943 -486.08864 0 886800 -486.08864 -486.08864 -9.7670164e-05 -0.00049942745 0.0008476585 -0.00064124155 -486.08864 0 886900 -486.08864 -486.08864 -1.147853e-08 -1.4416042e-08 2.280038e-09 -2.2299586e-08 -486.08864 0 886923 -486.08864 -486.08864 2.117475e-09 3.7788662e-08 1.1944846e-08 -4.3381083e-08 -486.08864 0 Loop time of 8.751 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088596992 -486.088644582 -486.088644582 Force two-norm initial, final = 0.1727 4.69559e-11 Force max component initial, final = 0.105846 3.44765e-11 Final line search alpha, max atom move = 1 3.44765e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7679 | 7.7679 | 7.7679 | 0.0 | 88.77 Neigh | 0.13242 | 0.13242 | 0.13242 | 0.0 | 1.51 Comm | 0.21643 | 0.21643 | 0.21643 | 0.0 | 2.47 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.633 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 886923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886923 -486.09569 -486.09569 -19.878995 79.903486 -62.627699 -76.912771 -486.09569 0 887000 -486.09572 -486.09572 -1.3314049 0.86828334 3.0451798 -7.907678 -486.09572 0 887100 -486.09572 -486.09572 -1.0370589 -2.061587 -1.3804722 0.33088259 -486.09572 0 887200 -486.09572 -486.09572 0.28995047 -0.34879246 0.15429636 1.0643475 -486.09572 0 887300 -486.09572 -486.09572 -0.013394442 -0.047518578 -0.01855209 0.025887341 -486.09572 0 887400 -486.09572 -486.09572 -0.0023362803 -0.0028231619 -0.00085565229 -0.0033300266 -486.09572 0 887500 -486.09572 -486.09572 -2.1195999e-05 -8.98633e-06 -4.094834e-05 -1.3653327e-05 -486.09572 0 887522 -486.09572 -486.09572 -5.0163697e-05 -2.2741334e-05 -9.373806e-05 -3.4011697e-05 -486.09572 0 Loop time of 11.5823 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.09569478 -486.095717207 -486.095717207 Force two-norm initial, final = 0.104599 1.08082e-07 Force max component initial, final = 0.0635043 7.45002e-08 Final line search alpha, max atom move = 1 7.45002e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 89.17 Neigh | 0.076369 | 0.076369 | 0.076369 | 0.0 | 0.66 Comm | 0.37195 | 0.37195 | 0.37195 | 0.0 | 3.21 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.01 Other | | 0.804 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 887522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887522 -486.12337 -486.12337 -51.648843 313.27545 -201.9633 -266.25868 -486.12337 0 887600 -486.12355 -486.12355 -1.8418807 -1.3609233 -1.4482937 -2.7164251 -486.12355 0 887700 -486.12356 -486.12356 0.13877214 0.082991297 0.22669801 0.1066271 -486.12356 0 887800 -486.12356 -486.12356 -0.066545732 0.010891798 -0.083223082 -0.12730591 -486.12356 0 887900 -486.12356 -486.12356 -0.072558604 -0.25461561 -0.23878104 0.27572084 -486.12356 0 887952 -486.12356 -486.12356 -0.0094472455 -0.012780919 -0.011128051 -0.0044327666 -486.12356 0 Loop time of 8.44968 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.123372824 -486.123555162 -486.123555162 Force two-norm initial, final = 0.371654 1.80317e-05 Force max component initial, final = 0.248977 1.01563e-05 Final line search alpha, max atom move = 1 1.01563e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5959 | 7.5959 | 7.5959 | 0.0 | 89.90 Neigh | 0.21698 | 0.21698 | 0.21698 | 0.0 | 2.57 Comm | 0.19551 | 0.19551 | 0.19551 | 0.0 | 2.31 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.017265 | 0.017265 | 0.017265 | 0.0 | 0.20 Other | | 0.4238 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887952 -486.16932 -486.16932 -86.775003 502.34478 -340.51014 -422.15965 -486.16932 0 888000 -486.16978 -486.16978 10.777008 23.101018 -32.841914 42.071919 -486.16978 0 888100 -486.16979 -486.16979 0.95900755 4.4394689 -5.3845305 3.8220842 -486.16979 0 888200 -486.16979 -486.16979 -0.19909268 0.38446198 -1.0554964 0.073756361 -486.16979 0 888300 -486.16979 -486.16979 -0.03438405 0.044436939 -0.075044846 -0.072544243 -486.16979 0 888400 -486.16979 -486.16979 9.2268056e-05 -0.00049952831 0.00020408837 0.00057224411 -486.16979 0 888500 -486.16979 -486.16979 -1.1502527e-07 4.7339989e-07 -1.1911137e-06 3.7263804e-07 -486.16979 0 888600 -486.16979 -486.16979 4.6775324e-08 3.1270118e-08 2.1023705e-08 8.803215e-08 -486.16979 0 888605 -486.16979 -486.16979 -1.5382127e-09 4.7544051e-09 -1.8676295e-09 -7.5014137e-09 -486.16979 0 Loop time of 12.944 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 = -486.169319076 -486.169793125 -486.169793125 Force two-norm initial, final = 0.599686 1.28234e-11 Force max component initial, final = 0.399228 5.96195e-12 Final line search alpha, max atom move = 1 5.96195e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.581 | 11.581 | 11.581 | 0.0 | 89.47 Neigh | 0.33211 | 0.33211 | 0.33211 | 0.0 | 2.57 Comm | 0.2989 | 0.2989 | 0.2989 | 0.0 | 2.31 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.01 Other | | 0.7302 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 888605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888605 -486.22896 -486.22896 -136.09575 644.61056 -478.78035 -574.11746 -486.22896 0 888700 -486.22978 -486.22978 0.84604139 7.4514946 -2.4798736 -2.4334968 -486.22978 0 888800 -486.22978 -486.22978 -1.35479 -0.50097078 -3.0230246 -0.54037444 -486.22978 0 888900 -486.22978 -486.22978 0.027622406 -0.31108895 1.577569 -1.1836128 -486.22978 0 889000 -486.22978 -486.22978 -0.072958295 -0.01826273 -0.14896793 -0.051644228 -486.22978 0 889100 -486.22978 -486.22978 3.8809816e-05 6.4231204e-05 4.1260065e-05 1.0938178e-05 -486.22978 0 889200 -486.22978 -486.22978 1.5331125e-07 -5.3629196e-06 6.2025649e-06 -3.7971156e-07 -486.22978 0 889300 -486.22978 -486.22978 -1.1716547e-08 -1.6069673e-08 2.87411e-08 -4.7821067e-08 -486.22978 0 889314 -486.22978 -486.22978 -6.1575823e-09 -1.7091988e-07 2.2038865e-07 -6.7941516e-08 -486.22978 0 Loop time of 13.9403 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.228958178 -486.229779062 -486.229779062 Force two-norm initial, final = 0.799532 2.37908e-10 Force max component initial, final = 0.512265 1.75156e-10 Final line search alpha, max atom move = 1 1.75156e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.042 | 12.042 | 12.042 | 0.0 | 86.38 Neigh | 0.36904 | 0.36904 | 0.36904 | 0.0 | 2.65 Comm | 0.50606 | 0.50606 | 0.50606 | 0.0 | 3.63 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 1.022 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 889314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889314 -486.2956 -486.2956 -130.0338 821.67319 -610.07218 -601.70242 -486.2956 0 889400 -486.29661 -486.29661 17.383277 27.590792 -0.71341356 25.272452 -486.29661 0 889500 -486.29662 -486.29662 -0.57533357 -1.9669132 1.8434314 -1.602519 -486.29662 0 889600 -486.29662 -486.29662 -0.079355886 -0.1749047 -0.021015834 -0.04214712 -486.29662 0 889700 -486.29662 -486.29662 0.00028779938 0.00094614665 0.0016563075 -0.001739056 -486.29662 0 889800 -486.29662 -486.29662 -5.8433904e-05 0.00020943719 -0.00036429464 -2.0444255e-05 -486.29662 0 889900 -486.29662 -486.29662 1.668242e-07 -6.831991e-08 2.3357594e-07 3.3521658e-07 -486.29662 0 890000 -486.29662 -486.29662 -2.2501352e-10 2.6145614e-09 1.0515693e-09 -4.3411713e-09 -486.29662 0 890036 -486.29662 -486.29662 2.7059666e-09 1.3951288e-08 -2.5642497e-09 -3.2691388e-09 -486.29662 0 Loop time of 14.2629 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.295601473 -486.296618607 -486.296618607 Force two-norm initial, final = 0.958553 1.18145e-11 Force max component initial, final = 0.652925 1.10818e-11 Final line search alpha, max atom move = 1 1.10818e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 90.37 Neigh | 0.48656 | 0.48656 | 0.48656 | 0.0 | 3.41 Comm | 0.19404 | 0.19404 | 0.19404 | 0.0 | 1.36 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.15 Other | | 0.6705 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 890036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890036 -486.36025 -486.36025 -153.85627 892.59706 -715.30544 -638.86043 -486.36025 0 890100 -486.3613 -486.3613 26.552707 -9.1721033 -2.9785846 91.808809 -486.3613 0 890200 -486.36132 -486.36132 1.0558729 2.9590529 0.49538395 -0.28681807 -486.36132 0 890300 -486.36132 -486.36132 -0.39387496 0.31817372 0.19472783 -1.6945264 -486.36132 0 890400 -486.36132 -486.36132 -0.13667236 -0.21042869 -0.073033185 -0.12655519 -486.36132 0 890500 -486.36132 -486.36132 -0.015706193 -0.052927773 -0.011735958 0.017545151 -486.36132 0 890519 -486.36132 -486.36132 0.0012758356 0.0024507042 0.0028782601 -0.0015014573 -486.36132 0 Loop time of 9.68585 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.360251719 -486.361321331 -486.361321331 Force two-norm initial, final = 1.05408 3.87475e-06 Force max component initial, final = 0.709231 2.2874e-06 Final line search alpha, max atom move = 1 2.2874e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3409 | 8.3409 | 8.3409 | 0.0 | 86.11 Neigh | 0.46392 | 0.46392 | 0.46392 | 0.0 | 4.79 Comm | 0.32607 | 0.32607 | 0.32607 | 0.0 | 3.37 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.5537 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 890519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890519 -486.41216 -486.41216 -102.16447 971.68224 -802.86415 -475.31149 -486.41216 0 890600 -486.41294 -486.41294 -1.2213676 -6.1793753 4.2583576 -1.7430852 -486.41294 0 890700 -486.41294 -486.41294 0.73830415 1.7479643 3.1219124 -2.6549642 -486.41294 0 890800 -486.41295 -486.41295 -0.24915212 -0.4693691 -0.58101219 0.30292493 -486.41295 0 890900 -486.41295 -486.41295 -0.45792966 0.067743704 -0.93972145 -0.50181122 -486.41295 0 891000 -486.41295 -486.41295 -0.0042839513 0.012771038 -0.0112979 -0.014324992 -486.41295 0 891100 -486.41295 -486.41295 -5.6256012e-05 0.00014374071 3.9152642e-05 -0.00035166139 -486.41295 0 891200 -486.41295 -486.41295 -3.2406786e-06 -2.5382059e-06 -2.8723733e-06 -4.3114567e-06 -486.41295 0 891217 -486.41295 -486.41295 1.2145157e-06 2.1435724e-06 6.9091423e-08 1.4308832e-06 -486.41295 0 Loop time of 13.7517 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.412158682 -486.412945233 -486.412945233 Force two-norm initial, final = 1.07834 3.1885e-09 Force max component initial, final = 0.772003 1.7023e-09 Final line search alpha, max atom move = 1 1.7023e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 90.14 Neigh | 0.40713 | 0.40713 | 0.40713 | 0.0 | 2.96 Comm | 0.29787 | 0.29787 | 0.29787 | 0.0 | 2.17 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.6489 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 891217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891217 -486.43948 -486.43948 -79.920144 918.07013 -868.15651 -289.67405 -486.43948 0 891300 -486.43993 -486.43993 4.0104152 1.3255061 3.0305727 7.6751668 -486.43993 0 891400 -486.43993 -486.43993 -0.59664544 -0.93110767 -0.71335896 -0.1454697 -486.43993 0 891500 -486.43993 -486.43993 0.015141105 0.21333037 0.012480903 -0.18038795 -486.43993 0 891600 -486.43993 -486.43993 -0.0013771034 -0.0054919351 -0.0067143202 0.0080749452 -486.43993 0 891700 -486.43993 -486.43993 -0.0022467218 -0.0026690178 -0.0027152206 -0.001355927 -486.43993 0 891800 -486.43993 -486.43993 -5.5356146e-06 -1.5188238e-05 4.1630419e-06 -5.5816476e-06 -486.43993 0 891900 -486.43993 -486.43993 -7.6339357e-09 4.3012775e-08 -3.789006e-07 3.1298602e-07 -486.43993 0 892000 -486.43993 -486.43993 -5.1181872e-08 -4.9000203e-08 -4.3508022e-08 -6.103739e-08 -486.43993 0 892100 -486.43993 -486.43993 4.5370797e-09 7.2530774e-09 -5.2540369e-09 1.1612199e-08 -486.43993 0 892148 -486.43993 -486.43993 -7.5087545e-09 -6.5642447e-09 -6.5713036e-09 -9.3907153e-09 -486.43993 0 Loop time of 17.8001 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.439483536 -486.439931584 -486.439931584 Force two-norm initial, final = 1.03249 1.10438e-11 Force max component initial, final = 0.729368 7.46078e-12 Final line search alpha, max atom move = 1 7.46078e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 89.20 Neigh | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.74 Comm | 0.53214 | 0.53214 | 0.53214 | 0.0 | 2.99 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.13 Other | | 1.237 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892148 -486.4307 -486.4307 19.239691 860.35662 -889.02807 86.390529 -486.4307 0 892200 -486.43099 -486.43099 -0.1492367 -7.1029564 4.0566046 2.5986417 -486.43099 0 892300 -486.43099 -486.43099 3.0153897 0.26719533 5.2846296 3.494344 -486.43099 0 892400 -486.431 -486.431 -0.91916257 -2.9492345 1.8527439 -1.6609971 -486.431 0 892500 -486.431 -486.431 0.10857087 0.0024032939 0.49944207 -0.17613275 -486.431 0 892584 -486.431 -486.431 -0.032296924 -0.026151637 -0.044522068 -0.026217066 -486.431 0 Loop time of 8.43577 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.430700911 -486.430996311 -486.430996311 Force two-norm initial, final = 0.985975 5.90374e-05 Force max component initial, final = 0.706264 3.53827e-05 Final line search alpha, max atom move = 1 3.53827e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5913 | 7.5913 | 7.5913 | 0.0 | 89.99 Neigh | 0.07598 | 0.07598 | 0.07598 | 0.0 | 0.90 Comm | 0.22864 | 0.22864 | 0.22864 | 0.0 | 2.71 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.5387 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 892584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892584 -486.3771 -486.3771 115.89599 688.56716 -866.95441 526.07521 -486.3771 0 892600 -486.37781 -486.37781 -44.814788 -90.506242 31.302668 -75.240789 -486.37781 0 892700 -486.37793 -486.37793 0.39597857 1.4118224 -6.4499991 6.2261124 -486.37793 0 892800 -486.37793 -486.37793 -0.83223804 -0.3899831 -1.1117166 -0.99501436 -486.37793 0 892900 -486.37793 -486.37793 0.53590658 0.37913268 1.5690137 -0.34042667 -486.37793 0 893000 -486.37793 -486.37793 0.074959074 -0.05032935 0.20683029 0.068376279 -486.37793 0 893029 -486.37793 -486.37793 0.082349511 0.03778968 -0.035099634 0.24435849 -486.37793 0 Loop time of 8.75346 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.377099253 -486.377930794 -486.377930794 Force two-norm initial, final = 0.984399 0.000199741 Force max component initial, final = 0.688735 0.00019411 Final line search alpha, max atom move = 1 0.00019411 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6318 | 7.6318 | 7.6318 | 0.0 | 87.19 Neigh | 0.2585 | 0.2585 | 0.2585 | 0.0 | 2.95 Comm | 0.21406 | 0.21406 | 0.21406 | 0.0 | 2.45 Output | 0.036919 | 0.036919 | 0.036919 | 0.0 | 0.42 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.01 Other | | 0.6112 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 893029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893029 -486.2753 -486.2753 220.03601 481.90499 -816.62383 994.82688 -486.2753 0 893100 -486.27757 -486.27757 12.73898 25.213617 27.008407 -14.005083 -486.27757 0 893200 -486.27762 -486.27762 -3.7335866 1.3062811 -3.9752742 -8.5317667 -486.27762 0 893300 -486.27763 -486.27763 -1.2503446 -1.2365446 -0.47591786 -2.0385712 -486.27763 0 893400 -486.27763 -486.27763 2.0595971 2.9369863 1.8606404 1.3811645 -486.27763 0 893500 -486.27763 -486.27763 0.18210742 0.3003086 0.26975925 -0.023745596 -486.27763 0 893600 -486.27763 -486.27763 -0.0010226928 0.041523672 -0.009319548 -0.035272202 -486.27763 0 893700 -486.27763 -486.27763 -0.0011659786 -0.0010149264 -0.001512432 -0.00097057743 -486.27763 0 893800 -486.27763 -486.27763 1.7141739e-06 2.3064105e-06 1.1751018e-06 1.6610093e-06 -486.27763 0 893900 -486.27763 -486.27763 3.3635759e-08 4.9746436e-08 6.0244101e-08 -9.0832596e-09 -486.27763 0 893971 -486.27763 -486.27763 2.8028924e-09 2.0631918e-10 1.1082723e-08 -2.8803649e-09 -486.27763 0 Loop time of 18.7201 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.275304415 -486.277627511 -486.277627511 Force two-norm initial, final = 1.12501 9.77462e-12 Force max component initial, final = 0.79037 8.80875e-12 Final line search alpha, max atom move = 1 8.80875e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 86.44 Neigh | 0.85078 | 0.85078 | 0.85078 | 0.0 | 4.54 Comm | 0.63299 | 0.63299 | 0.63299 | 0.0 | 3.38 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0225 | 0.0225 | 0.0225 | 0.0 | 0.12 Other | | 1.032 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 893971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893971 -486.12744 -486.12744 359.0778 283.42383 -714.31749 1508.1271 -486.12744 0 894000 -486.13181 -486.13181 27.377711 43.482926 6.4453897 32.204816 -486.13181 0 894100 -486.13221 -486.13221 -54.890904 -74.615618 -59.152224 -30.90487 -486.13221 0 894200 -486.13222 -486.13222 -0.93428396 -0.28340718 -3.6290506 1.109606 -486.13222 0 894300 -486.13222 -486.13222 -0.34422773 -1.3623161 -1.4935143 1.8231472 -486.13222 0 894400 -486.13222 -486.13222 -0.065752817 -0.01441352 -0.071848746 -0.11099619 -486.13222 0 894500 -486.13222 -486.13222 0.0035850803 -0.018987729 0.0074990928 0.022243878 -486.13222 0 894600 -486.13222 -486.13222 9.4889579e-05 0.00040670137 -0.0005830964 0.00046106376 -486.13222 0 894700 -486.13222 -486.13222 7.1504206e-07 5.7511158e-05 -5.2681374e-05 -2.6846584e-06 -486.13222 0 894774 -486.13222 -486.13222 7.3487151e-09 5.8401619e-09 9.0944784e-09 7.1115051e-09 -486.13222 0 Loop time of 15.8775 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.127438407 -486.132217088 -486.132217088 Force two-norm initial, final = 1.40274 1.46081e-11 Force max component initial, final = 1.19832 7.22941e-12 Final line search alpha, max atom move = 1 7.22941e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 87.14 Neigh | 0.51285 | 0.51285 | 0.51285 | 0.0 | 3.23 Comm | 0.42329 | 0.42329 | 0.42329 | 0.0 | 2.67 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.14 Other | | 1.084 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 894774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894774 -485.94155 -485.94155 423.77718 15.708856 -636.52493 1892.1476 -485.94155 0 894800 -485.9483 -485.9483 -26.306866 -203.39172 -60.215799 184.68692 -485.9483 0 894900 -485.94898 -485.94898 1.4383027 2.7127602 -1.587937 3.190085 -485.94898 0 895000 -485.949 -485.949 -0.27989461 -0.1296691 0.021068926 -0.73108366 -485.949 0 895100 -485.949 -485.949 -0.95088847 -0.69502584 -1.6329647 -0.52467485 -485.949 0 895200 -485.949 -485.949 0.24046934 0.06665753 0.42953704 0.22521345 -485.949 0 895300 -485.949 -485.949 0.0011851507 0.0013023563 0.0012238996 0.0010291962 -485.949 0 895400 -485.949 -485.949 7.730806e-05 0.0002548093 -1.2658924e-05 -1.0226197e-05 -485.949 0 895500 -485.949 -485.949 2.3340281e-07 -5.7908453e-06 -2.9376608e-06 9.4287146e-06 -485.949 0 895600 -485.949 -485.949 -1.6668521e-08 -2.0437202e-08 -1.0807584e-08 -1.8760775e-08 -485.949 0 895640 -485.949 -485.949 -2.9293037e-09 -7.6569091e-09 -9.6710473e-09 8.5400452e-09 -485.949 0 Loop time of 17.2587 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.941549474 -485.949003112 -485.949003112 Force two-norm initial, final = 1.66562 1.73475e-11 Force max component initial, final = 1.50375 7.68907e-12 Final line search alpha, max atom move = 1 7.68907e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.202 | 15.202 | 15.202 | 0.0 | 88.09 Neigh | 0.79481 | 0.79481 | 0.79481 | 0.0 | 4.61 Comm | 0.41348 | 0.41348 | 0.41348 | 0.0 | 2.40 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.01824 | 0.01824 | 0.01824 | 0.0 | 0.11 Other | | 0.8292 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 895640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895640 -485.72884 -485.72884 467.68183 -232.7711 -552.59446 2188.4111 -485.72884 0 895700 -485.7383 -485.7383 11.849778 16.114773 13.916656 5.5179036 -485.7383 0 895800 -485.73861 -485.73861 0.35002504 -1.8044699 5.4064241 -2.5518791 -485.73861 0 895900 -485.73861 -485.73861 -0.22826787 -0.41695495 0.76148016 -1.0293288 -485.73861 0 896000 -485.73861 -485.73861 0.0010055324 0.00018597895 0.0041716807 -0.0013410624 -485.73861 0 896100 -485.73861 -485.73861 -1.8147186e-06 1.2364498e-05 -9.4046023e-06 -8.4040513e-06 -485.73861 0 896200 -485.73861 -485.73861 1.9694404e-08 2.8362905e-07 3.1927436e-07 -5.4382021e-07 -485.73861 0 896252 -485.73861 -485.73861 -2.7160674e-08 -4.4523337e-08 -1.8806491e-08 -1.8152194e-08 -485.73861 0 Loop time of 12.3433 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.728836267 -485.738611865 -485.738611865 Force two-norm initial, final = 1.89701 6.1744e-11 Force max component initial, final = 1.73963 3.54082e-11 Final line search alpha, max atom move = 1 3.54082e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 84.88 Neigh | 0.89762 | 0.89762 | 0.89762 | 0.0 | 7.27 Comm | 0.33647 | 0.33647 | 0.33647 | 0.0 | 2.73 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Other | | 0.6306 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 896252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896252 -485.50208 -485.50208 489.35941 -462.36397 -451.73792 2382.1801 -485.50208 0 896300 -485.51295 -485.51295 -86.675141 -62.874812 -41.544847 -155.60577 -485.51295 0 896400 -485.5132 -485.5132 13.340987 18.685088 -8.6682644 30.006138 -485.5132 0 896500 -485.5132 -485.5132 1.0052274 0.3115735 0.82615367 1.8779549 -485.5132 0 896600 -485.5132 -485.5132 0.4528291 0.35713291 0.63796967 0.36338473 -485.5132 0 896700 -485.5132 -485.5132 -0.24069991 0.010322994 -0.56073695 -0.17168577 -485.5132 0 896800 -485.5132 -485.5132 -4.7260623e-05 0.0011689262 -0.0029092582 0.0015985501 -485.5132 0 896900 -485.5132 -485.5132 -1.8088138e-06 3.2739149e-06 2.2283012e-05 -3.0983368e-05 -485.5132 0 897000 -485.5132 -485.5132 2.3145125e-07 4.8937007e-07 -7.0456913e-08 2.7544059e-07 -485.5132 0 897043 -485.5132 -485.5132 4.8476393e-08 7.0480854e-08 3.4702819e-08 4.0245507e-08 -485.5132 0 Loop time of 15.621 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.502078072 -485.513200357 -485.513200357 Force two-norm initial, final = 2.06291 8.95967e-11 Force max component initial, final = 1.89421 5.60725e-11 Final line search alpha, max atom move = 1 5.60725e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 87.47 Neigh | 0.62293 | 0.62293 | 0.62293 | 0.0 | 3.99 Comm | 0.40976 | 0.40976 | 0.40976 | 0.0 | 2.62 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.022288 | 0.022288 | 0.022288 | 0.0 | 0.14 Other | | 0.902 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 71 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 : 897043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897043 -485.27289 -485.27289 509.89201 -576.40375 -363.17954 2469.2593 -485.27289 0 897100 -485.2841 -485.2841 -18.346375 -16.078794 -11.466095 -27.494236 -485.2841 0 897200 -485.28442 -485.28442 -1.733427 0.93068414 -4.1604627 -1.9705025 -485.28442 0 897300 -485.28442 -485.28442 1.5454492 3.9396105 2.0967417 -1.4000047 -485.28442 0 897400 -485.28442 -485.28442 1.1506455 1.6242718 -0.16260984 1.9902747 -485.28442 0 897500 -485.28442 -485.28442 -0.15058845 -0.046554486 -0.32154056 -0.083670314 -485.28442 0 897519 -485.28442 -485.28442 -0.033852947 -0.11598982 0.028127721 -0.013696744 -485.28442 0 Loop time of 9.99889 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.272892311 -485.284421895 -485.284421895 Force two-norm initial, final = 2.13883 0.000103449 Force max component initial, final = 1.96406 9.23101e-05 Final line search alpha, max atom move = 1 9.23101e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.233 | 8.233 | 8.233 | 0.0 | 82.34 Neigh | 0.88045 | 0.88045 | 0.88045 | 0.0 | 8.81 Comm | 0.27494 | 0.27494 | 0.27494 | 0.0 | 2.75 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.6092 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897519 -485.05129 -485.05129 499.64146 -661.63161 -284.38466 2444.9406 -485.05129 0 897600 -485.06206 -485.06206 -8.1524846 57.392452 40.043188 -121.89309 -485.06206 0 897700 -485.06223 -485.06223 -0.17486208 -0.65452106 -5.4707567 5.6006916 -485.06223 0 897800 -485.06223 -485.06223 -0.11334378 0.17130346 -0.88493624 0.37360144 -485.06223 0 897900 -485.06223 -485.06223 0.025175413 -0.349074 0.14803653 0.27656371 -485.06223 0 898000 -485.06223 -485.06223 -7.0635515e-05 -0.0030299743 0.00034358205 0.0024744857 -485.06223 0 898051 -485.06223 -485.06223 2.8153978e-07 9.1860975e-06 -4.4207417e-05 3.5865939e-05 -485.06223 0 Loop time of 10.6216 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.051291686 -485.062234393 -485.062234393 Force two-norm initial, final = 2.12527 8.49849e-08 Force max component initial, final = 1.94535 3.51844e-08 Final line search alpha, max atom move = 1 3.51844e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9606 | 8.9606 | 8.9606 | 0.0 | 84.36 Neigh | 0.48772 | 0.48772 | 0.48772 | 0.0 | 4.59 Comm | 0.40469 | 0.40469 | 0.40469 | 0.0 | 3.81 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.01 Other | | 0.7671 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 898051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898051 -485.07134 -485.07134 -11.588478 4.3261094 51.459297 -90.550841 -485.07134 0 898100 -485.07136 -485.07136 -1.1824246 -1.4560797 -4.0651531 1.9739592 -485.07136 0 898200 -485.07136 -485.07136 -0.33159834 -0.64790135 -0.31844576 -0.028447892 -485.07136 0 898300 -485.07136 -485.07136 0.025002862 -0.090390119 0.049171764 0.11622694 -485.07136 0 898400 -485.07136 -485.07136 -0.00097155282 -0.041391002 0.021224254 0.017252089 -485.07136 0 898500 -485.07136 -485.07136 -5.4026504e-06 -5.9617442e-06 -9.6211236e-06 -6.2508344e-07 -485.07136 0 898523 -485.07136 -485.07136 1.5700643e-06 1.6306869e-06 1.4875414e-06 1.5919647e-06 -485.07136 0 Loop time of 9.02514 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.071343944 -485.071360753 -485.071360753 Force two-norm initial, final = 0.08654 2.27356e-09 Force max component initial, final = 0.0720716 1.29789e-09 Final line search alpha, max atom move = 1 1.29789e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2604 | 8.2604 | 8.2604 | 0.0 | 91.53 Neigh | 0.047514 | 0.047514 | 0.047514 | 0.0 | 0.53 Comm | 0.19394 | 0.19394 | 0.19394 | 0.0 | 2.15 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.24 Other | | 0.5017 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 898523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898523 -484.85506 -484.85506 476.58429 -682.83132 -199.64118 2312.2254 -484.85506 0 898600 -484.86451 -484.86451 6.2668953 23.422724 -24.534243 19.912205 -484.86451 0 898700 -484.8646 -484.8646 -2.1650549 2.4738568 0.22770244 -9.1967239 -484.8646 0 898800 -484.8646 -484.8646 0.066146392 0.64497934 0.90059479 -1.3471349 -484.8646 0 898900 -484.8646 -484.8646 0.20167932 0.20330289 0.10283838 0.29889668 -484.8646 0 899000 -484.8646 -484.8646 -0.012412216 0.056751111 -0.052992349 -0.04099541 -484.8646 0 899100 -484.8646 -484.8646 -0.0019383207 -0.00048644094 -0.0024901553 -0.0028383658 -484.8646 0 899200 -484.8646 -484.8646 -1.1131059e-05 -9.4899578e-06 -1.5349378e-05 -8.5538402e-06 -484.8646 0 899237 -484.8646 -484.8646 9.3271093e-08 2.8030882e-07 6.3231845e-07 -6.3281399e-07 -484.8646 0 Loop time of 14.0313 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.855061923 -484.864598347 -484.864598347 Force two-norm initial, final = 2.01488 2.74609e-09 Force max component initial, final = 1.84034 8.10262e-10 Final line search alpha, max atom move = 1 8.10262e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 87.19 Neigh | 0.41324 | 0.41324 | 0.41324 | 0.0 | 2.95 Comm | 0.26307 | 0.26307 | 0.26307 | 0.0 | 1.87 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.01 Other | | 1.119 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 899237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899237 -484.67061 -484.67061 424.70129 -663.06032 -162.04382 2099.208 -484.67061 0 899300 -484.67821 -484.67821 -9.764211 -12.265618 -5.7114142 -11.315601 -484.67821 0 899400 -484.67834 -484.67834 1.7538966 -1.152514 5.2931358 1.121068 -484.67834 0 899500 -484.67834 -484.67834 -1.9650556 1.3486003 0.47210594 -7.7158732 -484.67834 0 899600 -484.67834 -484.67834 0.58468905 0.10555412 1.1604483 0.48806476 -484.67834 0 899700 -484.67834 -484.67834 -0.047512783 -0.059403185 -0.044512036 -0.038623129 -484.67834 0 899800 -484.67834 -484.67834 -0.0032548526 0.0011548889 -0.0067818769 -0.0041375696 -484.67834 0 899900 -484.67834 -484.67834 -0.0015846655 -0.0033416851 -0.0018737611 0.00046144976 -484.67834 0 900000 -484.67834 -484.67834 -1.0518418e-05 -3.460596e-05 -2.0926917e-05 2.3977624e-05 -484.67834 0 900100 -484.67834 -484.67834 -8.4530719e-09 1.6817328e-09 2.8189552e-09 -2.9859904e-08 -484.67834 0 Loop time of 17.0745 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.67061083 -484.678342512 -484.678342512 Force two-norm initial, final = 1.83696 3.55118e-11 Force max component initial, final = 1.67134 2.37706e-11 Final line search alpha, max atom move = 1 2.37706e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 87.71 Neigh | 0.65474 | 0.65474 | 0.65474 | 0.0 | 3.83 Comm | 0.46596 | 0.46596 | 0.46596 | 0.0 | 2.73 Output | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.10 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.01 Other | | 0.9586 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 900100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900100 -484.51152 -484.51152 360.58719 -620.67094 -125.7553 1828.1878 -484.51152 0 900200 -484.51728 -484.51728 7.6894955 -32.211562 16.60742 38.672628 -484.51728 0 900300 -484.51731 -484.51731 -1.6369488 -0.99349112 -1.8176722 -2.0996831 -484.51731 0 900400 -484.51731 -484.51731 0.28548041 0.59573277 0.033877225 0.22683125 -484.51731 0 900500 -484.51731 -484.51731 -0.41296248 -0.11350799 -0.84046839 -0.28491107 -484.51731 0 900600 -484.51731 -484.51731 -0.19532686 -0.19733295 -0.2746571 -0.11399055 -484.51731 0 900700 -484.51731 -484.51731 0.045087273 0.41335268 -0.20655963 -0.071531229 -484.51731 0 900800 -484.51731 -484.51731 0.0088118944 -0.020927466 0.022774569 0.02458858 -484.51731 0 900900 -484.51731 -484.51731 -0.0001438914 -0.0012542455 -0.0015311703 0.0023537417 -484.51731 0 901000 -484.51731 -484.51731 0.00014724468 0.0005460505 5.1065452e-06 -0.000109423 -484.51731 0 901100 -484.51731 -484.51731 -6.8153813e-05 -0.000156916 0.00020358536 -0.00025113081 -484.51731 0 901200 -484.51731 -484.51731 -1.9308059e-06 -2.1394049e-06 -1.8113217e-06 -1.8416911e-06 -484.51731 0 901300 -484.51731 -484.51731 3.225792e-09 -9.1228445e-09 1.3622625e-08 5.1775952e-09 -484.51731 0 901303 -484.51731 -484.51731 -5.6146563e-09 3.6438037e-08 7.2839852e-10 -5.4010405e-08 -484.51731 0 Loop time of 23.5712 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.511521707 -484.517306302 -484.517306302 Force two-norm initial, final = 1.60847 5.41386e-11 Force max component initial, final = 1.456 4.30102e-11 Final line search alpha, max atom move = 1 4.30102e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.711 | 20.711 | 20.711 | 0.0 | 87.87 Neigh | 0.70254 | 0.70254 | 0.70254 | 0.0 | 2.98 Comm | 0.64337 | 0.64337 | 0.64337 | 0.0 | 2.73 Output | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.09 Modify | 0.0026495 | 0.0026495 | 0.0026495 | 0.0 | 0.01 Other | | 1.49 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 901303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901303 -484.3809 -484.3809 291.62708 -541.134 -96.291275 1512.3065 -484.3809 0 901400 -484.38479 -484.38479 13.055583 -2.8161962 21.276557 20.706388 -484.38479 0 901500 -484.38482 -484.38482 3.3730898 3.078166 -0.75899911 7.8001026 -484.38482 0 901600 -484.38482 -484.38482 -0.84550761 -1.8210482 0.86782455 -1.5832992 -484.38482 0 901700 -484.38482 -484.38482 0.57767946 0.61236974 0.75870399 0.36196465 -484.38482 0 901800 -484.38482 -484.38482 0.047008248 0.055884526 0.035862795 0.049277423 -484.38482 0 901900 -484.38482 -484.38482 0.012061356 0.020974734 0.0076725508 0.0075367844 -484.38482 0 902000 -484.38482 -484.38482 0.022681186 0.018441478 0.017354572 0.032247509 -484.38482 0 902100 -484.38482 -484.38482 -2.7938869e-05 -4.3527879e-05 2.1114764e-05 -6.1403492e-05 -484.38482 0 902200 -484.38482 -484.38482 -1.4715366e-07 -3.3764233e-06 3.2105935e-06 -2.7563109e-07 -484.38482 0 902245 -484.38482 -484.38482 1.6915326e-08 1.3772565e-08 8.7126694e-09 2.8260744e-08 -484.38482 0 Loop time of 18.5498 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.380898957 -484.384816886 -484.384816886 Force two-norm initial, final = 1.33666 3.7763e-11 Force max component initial, final = 1.20475 2.25114e-11 Final line search alpha, max atom move = 1 2.25114e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.071 | 16.071 | 16.071 | 0.0 | 86.64 Neigh | 0.53668 | 0.53668 | 0.53668 | 0.0 | 2.89 Comm | 0.49864 | 0.49864 | 0.49864 | 0.0 | 2.69 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0020776 | 0.0020776 | 0.0020776 | 0.0 | 0.01 Other | | 1.441 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 902245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902245 -484.28059 -484.28059 233.82564 -410.12949 -64.187569 1175.794 -484.28059 0 902300 -484.2829 -484.2829 30.894469 9.7621383 50.189434 32.731836 -484.2829 0 902400 -484.28295 -484.28295 2.7603985 -0.16369175 -0.73465436 9.1795417 -484.28295 0 902500 -484.28295 -484.28295 0.51598377 0.93283002 0.86350852 -0.24838725 -484.28295 0 902600 -484.28295 -484.28295 -0.74177209 -1.1159534 -0.82102892 -0.2883339 -484.28295 0 902700 -484.28295 -484.28295 -0.01106876 0.03355061 -0.051346153 -0.015410736 -484.28295 0 902800 -484.28295 -484.28295 -0.0073116861 -0.0016134705 -0.0038053272 -0.016516261 -484.28295 0 902874 -484.28295 -484.28295 -0.0039998105 -0.0094127964 0.0012030882 -0.0037897232 -484.28295 0 Loop time of 12.3975 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.280588317 -484.282946644 -484.282946644 Force two-norm initial, final = 1.03531 8.41711e-06 Force max component initial, final = 0.936878 7.50228e-06 Final line search alpha, max atom move = 1 7.50228e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 89.50 Neigh | 0.29934 | 0.29934 | 0.29934 | 0.0 | 2.41 Comm | 0.20194 | 0.20194 | 0.20194 | 0.0 | 1.63 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.7985 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 902874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902874 -484.21211 -484.21211 171.7041 -268.92491 -38.909965 822.94718 -484.21211 0 902900 -484.21314 -484.21314 38.492961 115.16213 64.146577 -63.829822 -484.21314 0 903000 -484.21324 -484.21324 -4.5461769 -4.8803492 -7.6885919 -1.0695897 -484.21324 0 903100 -484.21324 -484.21324 -0.86049556 -0.57077442 -1.0397641 -0.97094818 -484.21324 0 903200 -484.21324 -484.21324 -0.49784349 0.086229815 0.00069082634 -1.5804511 -484.21324 0 903300 -484.21324 -484.21324 -0.047821857 0.0010451134 -0.06702922 -0.077481464 -484.21324 0 903400 -484.21324 -484.21324 -0.017981405 -0.025328098 -0.011104806 -0.017511312 -484.21324 0 903500 -484.21324 -484.21324 -0.001898096 0.0049852511 -0.010416185 -0.00026335426 -484.21324 0 903600 -484.21324 -484.21324 5.0911826e-05 8.8437409e-05 -1.1084641e-05 7.5382711e-05 -484.21324 0 903700 -484.21324 -484.21324 -6.0281742e-07 -3.3121254e-06 -2.5006371e-06 4.0043103e-06 -484.21324 0 903717 -484.21324 -484.21324 1.1469331e-06 1.0995277e-06 1.1994381e-06 1.1418334e-06 -484.21324 0 Loop time of 16.46 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.212114461 -484.213238659 -484.213238659 Force two-norm initial, final = 0.719116 1.80947e-09 Force max component initial, final = 0.655846 9.55984e-10 Final line search alpha, max atom move = 1 9.55984e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.49 | 14.49 | 14.49 | 0.0 | 88.03 Neigh | 0.25942 | 0.25942 | 0.25942 | 0.0 | 1.58 Comm | 0.46754 | 0.46754 | 0.46754 | 0.0 | 2.84 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0018585 | 0.0018585 | 0.0018585 | 0.0 | 0.01 Other | | 1.241 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 903717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903717 -484.17599 -484.17599 108.58291 -123.33553 -18.898313 467.98259 -484.17599 0 903800 -484.17634 -484.17634 -12.291638 -3.5471535 -20.17573 -13.152029 -484.17634 0 903900 -484.17635 -484.17635 -0.27378633 -0.49828572 -0.52140795 0.19833468 -484.17635 0 904000 -484.17635 -484.17635 -0.0096805103 -0.011102969 -0.017549655 -0.00038890638 -484.17635 0 904061 -484.17635 -484.17635 0.0008711404 0.00070510451 0.0018329708 7.5345921e-05 -484.17635 0 Loop time of 6.75216 on 1 procs for 344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.175992814 -484.176349051 -484.176349051 Force two-norm initial, final = 0.401182 1.76411e-06 Force max component initial, final = 0.373006 1.46107e-06 Final line search alpha, max atom move = 1 1.46107e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9642 | 5.9642 | 5.9642 | 0.0 | 88.33 Neigh | 0.20486 | 0.20486 | 0.20486 | 0.0 | 3.03 Comm | 0.20508 | 0.20508 | 0.20508 | 0.0 | 3.04 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.01 Other | | 0.3771 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 904061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904061 -484.17263 -484.17263 8.379105 -13.932738 -3.295867 42.365921 -484.17263 0 904100 -484.17265 -484.17265 0.26232046 0.54180665 0.30982003 -0.064665298 -484.17265 0 904200 -484.17265 -484.17265 -1.4115742 -0.78973049 -0.82231283 -2.6226792 -484.17265 0 904300 -484.17265 -484.17265 -0.13987404 0.42612468 -0.48656885 -0.35917795 -484.17265 0 904400 -484.17265 -484.17265 -0.47727977 0.29000493 -0.96688239 -0.75496185 -484.17265 0 904500 -484.17265 -484.17265 0.093601571 0.052989516 0.080850565 0.14696463 -484.17265 0 904600 -484.17265 -484.17265 -0.00030247408 -0.0062388177 0.0072173924 -0.001885997 -484.17265 0 904613 -484.17265 -484.17265 0.00017501983 8.3456311e-05 0.00048919232 -4.7589133e-05 -484.17265 0 Loop time of 10.6367 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.172628506 -484.172650686 -484.172650686 Force two-norm initial, final = 0.04547 7.69626e-07 Force max component initial, final = 0.0337704 3.89944e-07 Final line search alpha, max atom move = 1 3.89944e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5094 | 9.5094 | 9.5094 | 0.0 | 89.40 Neigh | 0.069498 | 0.069498 | 0.069498 | 0.0 | 0.65 Comm | 0.29042 | 0.29042 | 0.29042 | 0.0 | 2.73 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.01 Other | | 0.7659 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904613 -484.2018 -484.2018 -77.997696 114.46261 6.1500194 -354.60571 -484.2018 0 904700 -484.20201 -484.20201 -2.9683975 -16.587978 3.2095498 4.4732358 -484.20201 0 904800 -484.20202 -484.20202 3.769004 3.0430743 7.3924892 0.87144847 -484.20202 0 904900 -484.20202 -484.20202 -0.14421956 -0.276915 0.50041826 -0.65616193 -484.20202 0 905000 -484.20202 -484.20202 0.29650183 0.034472021 -0.60794257 1.462976 -484.20202 0 905100 -484.20202 -484.20202 -0.030552419 -0.0038080128 -0.044134318 -0.043714926 -484.20202 0 905200 -484.20202 -484.20202 -6.3138088e-05 -0.0011905196 0.00080526147 0.00019584391 -484.20202 0 905297 -484.20202 -484.20202 2.1234705e-05 4.1989989e-05 -8.3013739e-05 0.00010472786 -484.20202 0 Loop time of 13.6003 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.201795636 -484.202019484 -484.202019484 Force two-norm initial, final = 0.30946 2.02714e-07 Force max component initial, final = 0.282663 8.34817e-08 Final line search alpha, max atom move = 1 8.34817e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.753 | 11.753 | 11.753 | 0.0 | 86.42 Neigh | 0.55773 | 0.55773 | 0.55773 | 0.0 | 4.10 Comm | 0.38387 | 0.38387 | 0.38387 | 0.0 | 2.82 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.9041 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 905297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905297 -484.26328 -484.26328 -138.18264 250.29985 31.352261 -696.20002 -484.26328 0 905300 -484.26361 -484.26361 -40.960277 -663.95142 522.51618 18.554402 -484.26361 0 905400 -484.26416 -484.26416 -0.19483804 -4.5450515 -1.9068639 5.8674013 -484.26416 0 905500 -484.26417 -484.26417 0.066818706 -0.83485371 2.1384468 -1.103137 -484.26417 0 905600 -484.26417 -484.26417 -0.260463 -0.73784078 0.39645355 -0.44000177 -484.26417 0 905700 -484.26417 -484.26417 -0.065613419 0.013478432 -0.045750024 -0.16456867 -484.26417 0 905800 -484.26417 -484.26417 -0.030738086 -0.064362428 -0.075629226 0.047777397 -484.26417 0 905900 -484.26417 -484.26417 -0.00054604584 -0.00035364345 -0.0017802081 0.00049571404 -484.26417 0 906000 -484.26417 -484.26417 3.1210751e-06 -2.6919473e-05 3.1779091e-06 3.310479e-05 -484.26417 0 906100 -484.26417 -484.26417 5.1250093e-08 1.0844504e-07 -5.534534e-08 1.0065058e-07 -484.26417 0 906170 -484.26417 -484.26417 -2.0364086e-08 -1.0391964e-08 -2.9280356e-08 -2.1419939e-08 -484.26417 0 Loop time of 17.3104 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.263282054 -484.264171795 -484.264171795 Force two-norm initial, final = 0.615289 3.42302e-11 Force max component initial, final = 0.554922 2.33366e-11 Final line search alpha, max atom move = 1 2.33366e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.213 | 15.213 | 15.213 | 0.0 | 87.88 Neigh | 0.60058 | 0.60058 | 0.60058 | 0.0 | 3.47 Comm | 0.48842 | 0.48842 | 0.48842 | 0.0 | 2.82 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.01 Other | | 1.006 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 906170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906170 -484.3567 -484.3567 -237.12463 343.08184 35.829091 -1090.2848 -484.3567 0 906200 -484.35849 -484.35849 -133.95235 -18.965075 -231.99044 -150.90152 -484.35849 0 906300 -484.35872 -484.35872 39.696119 14.811624 56.699834 47.576901 -484.35872 0 906400 -484.35874 -484.35874 0.32585341 -1.3618409 1.0016934 1.3377077 -484.35874 0 906500 -484.35874 -484.35874 -0.57786968 -0.40009959 -0.46255781 -0.87095165 -484.35874 0 906600 -484.35874 -484.35874 0.033904636 0.038684852 0.04250884 0.020520216 -484.35874 0 906700 -484.35874 -484.35874 4.8341136e-06 -2.6129363e-06 3.5977006e-05 -1.8861729e-05 -484.35874 0 906800 -484.35874 -484.35874 3.2677161e-07 7.9504718e-07 4.5816069e-07 -2.7289304e-07 -484.35874 0 906900 -484.35874 -484.35874 -2.1485126e-08 -2.8640772e-09 -2.8001859e-08 -3.3589441e-08 -484.35874 0 907000 -484.35874 -484.35874 -7.0692471e-09 -3.4078846e-09 2.1870128e-09 -1.998687e-08 -484.35874 0 907077 -484.35874 -484.35874 -4.1104402e-09 -5.2857272e-09 -8.3528304e-09 1.3072371e-09 -484.35874 0 Loop time of 18.2237 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.3567021 -484.358740497 -484.358740497 Force two-norm initial, final = 0.948031 8.48112e-12 Force max component initial, final = 0.868933 6.65612e-12 Final line search alpha, max atom move = 1 6.65612e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 87.45 Neigh | 0.61121 | 0.61121 | 0.61121 | 0.0 | 3.35 Comm | 0.53913 | 0.53913 | 0.53913 | 0.0 | 2.96 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.12 Other | | 1.113 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 86 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 : 907077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907077 -484.48107 -484.48107 -291.39735 464.68001 67.06778 -1405.9398 -484.48107 0 907100 -484.48401 -484.48401 -174.45384 -313.26439 -236.76715 26.670035 -484.48401 0 907200 -484.48454 -484.48454 2.8637574 -8.067269 14.589907 2.0686339 -484.48454 0 907300 -484.48455 -484.48455 -0.71216492 -4.210933 3.4874281 -1.4129899 -484.48455 0 907400 -484.48455 -484.48455 0.28613682 0.26122286 0.19517723 0.40201036 -484.48455 0 907500 -484.48455 -484.48455 0.001720804 0.0028469186 0.0080462711 -0.0057307777 -484.48455 0 907600 -484.48455 -484.48455 0.0015233744 0.0010341849 0.00039811146 0.003137827 -484.48455 0 907700 -484.48455 -484.48455 0.00049104177 0.0035431659 0.0015449864 -0.003615027 -484.48455 0 907774 -484.48455 -484.48455 0.00028468827 0.00041138744 0.00023369588 0.0002089815 -484.48455 0 Loop time of 14.0841 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 = -484.481069967 -484.484551047 -484.484551047 Force two-norm initial, final = 1.22961 4.14574e-07 Force max component initial, final = 1.1203 3.2769e-07 Final line search alpha, max atom move = 1 3.2769e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 87.01 Neigh | 0.61653 | 0.61653 | 0.61653 | 0.0 | 4.38 Comm | 0.29251 | 0.29251 | 0.29251 | 0.0 | 2.08 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 0.9191 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 907774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907774 -484.63451 -484.63451 -327.67602 570.39033 107.69361 -1661.112 -484.63451 0 907800 -484.63892 -484.63892 -103.59043 28.140443 -217.14503 -121.76669 -484.63892 0 907900 -484.63958 -484.63958 0.26233863 -31.675455 38.870627 -6.4081562 -484.63958 0 908000 -484.63962 -484.63962 -0.26089957 -1.717548 0.064124789 0.87072451 -484.63962 0 908100 -484.63962 -484.63962 0.66263537 1.0928992 0.81861722 0.076389693 -484.63962 0 908200 -484.63962 -484.63962 -0.0110078 0.030135169 -0.0062119041 -0.056946664 -484.63962 0 908212 -484.63962 -484.63962 0.14812649 0.2250352 0.062045018 0.15729926 -484.63962 0 Loop time of 9.28433 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 = -484.634506979 -484.639623643 -484.639623643 Force two-norm initial, final = 1.46212 0.000232128 Force max component initial, final = 1.32333 0.000179199 Final line search alpha, max atom move = 1 0.000179199 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6578 | 7.6578 | 7.6578 | 0.0 | 82.48 Neigh | 0.72965 | 0.72965 | 0.72965 | 0.0 | 7.86 Comm | 0.24878 | 0.24878 | 0.24878 | 0.0 | 2.68 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.22 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.01 Other | | 0.6265 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 908212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908212 -484.81375 -484.81375 -386.69403 610.02535 139.17629 -1909.2837 -484.81375 0 908300 -484.82066 -484.82066 -9.6721526 -5.1979678 -1.411786 -22.406704 -484.82066 0 908400 -484.82073 -484.82073 -3.8152844 -9.0916408 6.2429787 -8.5971911 -484.82073 0 908500 -484.82073 -484.82073 -0.14760347 -0.23268166 0.033334837 -0.24346359 -484.82073 0 908600 -484.82073 -484.82073 -0.071447345 -0.080249211 -0.11804792 -0.016044909 -484.82073 0 908700 -484.82073 -484.82073 6.4917909e-06 6.6727223e-05 -8.4849528e-07 -4.6403356e-05 -484.82073 0 908800 -484.82073 -484.82073 -1.5509319e-06 -8.1669079e-06 6.4589619e-06 -2.9448496e-06 -484.82073 0 908900 -484.82073 -484.82073 -4.0846517e-09 -9.6366009e-09 -1.924416e-08 1.6626805e-08 -484.82073 0 908922 -484.82073 -484.82073 2.4418256e-09 -1.0350291e-10 4.2274977e-09 3.2014819e-09 -484.82073 0 Loop time of 14.3516 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.813752945 -484.820731774 -484.820731774 Force two-norm initial, final = 1.67105 6.94227e-12 Force max component initial, final = 1.52065 3.3662e-12 Final line search alpha, max atom move = 1 3.3662e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.4 | 12.4 | 12.4 | 0.0 | 86.40 Neigh | 0.60914 | 0.60914 | 0.60914 | 0.0 | 4.24 Comm | 0.37927 | 0.37927 | 0.37927 | 0.0 | 2.64 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.042379 | 0.042379 | 0.042379 | 0.0 | 0.30 Other | | 0.921 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 908922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908922 -485.01523 -485.01523 -420.47714 649.47271 186.86728 -2097.7714 -485.01523 0 909000 -485.02367 -485.02367 -2.2857891 -17.28468 -6.5102126 16.937525 -485.02367 0 909100 -485.02388 -485.02388 -15.494853 -8.9597798 -14.511704 -23.013076 -485.02388 0 909200 -485.02389 -485.02389 -1.363119 -1.1213448 1.7244024 -4.6924147 -485.02389 0 909300 -485.02389 -485.02389 2.913398 2.8993697 3.9007933 1.940031 -485.02389 0 909400 -485.02389 -485.02389 -0.078737729 -0.20895253 0.0081508088 -0.035411469 -485.02389 0 909500 -485.02389 -485.02389 -0.00085142142 -0.0076404001 -0.0023585553 0.0074446911 -485.02389 0 909600 -485.02389 -485.02389 -2.1256689e-05 -4.0388301e-05 -5.0753924e-05 2.7372157e-05 -485.02389 0 909700 -485.02389 -485.02389 -5.820346e-08 3.8995832e-08 3.7354315e-08 -2.5096053e-07 -485.02389 0 909800 -485.02389 -485.02389 8.3727452e-09 -7.4990358e-09 5.4696925e-09 2.7147579e-08 -485.02389 0 909876 -485.02389 -485.02389 7.9302953e-10 6.8590135e-10 7.8645106e-10 9.0673618e-10 -485.02389 0 Loop time of 19.0079 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.01522617 -485.023885887 -485.023885887 Force two-norm initial, final = 1.83434 2.28103e-12 Force max component initial, final = 1.67026 7.22065e-13 Final line search alpha, max atom move = 1 7.22065e-13 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.741 | 16.741 | 16.741 | 0.0 | 88.08 Neigh | 0.56423 | 0.56423 | 0.56423 | 0.0 | 2.97 Comm | 0.5455 | 0.5455 | 0.5455 | 0.0 | 2.87 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.01 Other | | 1.154 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 909876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909876 -485.23348 -485.23348 -462.50813 617.22721 241.87417 -2246.6258 -485.23348 0 909900 -485.24227 -485.24227 -49.687139 -165.50885 17.608021 -1.1605881 -485.24227 0 910000 -485.24352 -485.24352 1.1614367 4.6030457 0.89895469 -2.0176903 -485.24352 0 910100 -485.24352 -485.24352 -1.6427914 0.37150489 -6.110711 0.81083175 -485.24352 0 910200 -485.24353 -485.24353 1.4626047 1.329456 2.4750547 0.58330344 -485.24353 0 910300 -485.24353 -485.24353 0.50289904 1.3458461 0.10198252 0.060868475 -485.24353 0 910400 -485.24353 -485.24353 0.0022309795 0.0073610443 0.0023113897 -0.0029794956 -485.24353 0 910500 -485.24353 -485.24353 0.00010481823 -0.00050719913 0.00065810007 0.00016355376 -485.24353 0 910511 -485.24353 -485.24353 -0.00032517971 -0.00035950229 -0.00087582648 0.00025978963 -485.24353 0 Loop time of 12.9312 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.233481351 -485.24352581 -485.24352581 Force two-norm initial, final = 1.9503 8.54128e-07 Force max component initial, final = 1.7882 6.96905e-07 Final line search alpha, max atom move = 1 6.96905e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 86.93 Neigh | 0.66831 | 0.66831 | 0.66831 | 0.0 | 5.17 Comm | 0.2999 | 0.2999 | 0.2999 | 0.0 | 2.32 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.7203 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 85 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 : 910511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910511 -485.46122 -485.46122 -468.48234 555.28127 309.21886 -2269.9472 -485.46122 0 910600 -485.47173 -485.47173 -34.583649 -167.58774 60.206144 3.630644 -485.47173 0 910700 -485.47189 -485.47189 0.29987694 1.2536741 -0.93323238 0.57918913 -485.47189 0 910800 -485.47189 -485.47189 -1.0412022 -1.5416859 -1.2223022 -0.35961856 -485.47189 0 910900 -485.47189 -485.47189 0.24723897 1.7479091 1.0796643 -2.0858564 -485.47189 0 910938 -485.47189 -485.47189 0.016202137 0.046673181 -0.033789892 0.035723122 -485.47189 0 Loop time of 9.10191 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.461219388 -485.471893938 -485.471893938 Force two-norm initial, final = 1.96598 9.86976e-05 Force max component initial, final = 1.80615 3.71159e-05 Final line search alpha, max atom move = 1 3.71159e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6282 | 7.6282 | 7.6282 | 0.0 | 83.81 Neigh | 0.64933 | 0.64933 | 0.64933 | 0.0 | 7.13 Comm | 0.21633 | 0.21633 | 0.21633 | 0.0 | 2.38 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.6069 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910938 -485.68826 -485.68826 -465.24761 437.16842 387.298 -2220.2093 -485.68826 0 911000 -485.69845 -485.69845 -13.226778 -7.1116108 -10.287778 -22.280946 -485.69845 0 911100 -485.69876 -485.69876 -2.2700923 -4.7806921 1.6598137 -3.6893986 -485.69876 0 911200 -485.69876 -485.69876 -3.2126983 0.32548386 -5.5528834 -4.4106955 -485.69876 0 911300 -485.69876 -485.69876 0.13038555 1.0013748 -0.91638341 0.3061653 -485.69876 0 911400 -485.69876 -485.69876 0.0122713 0.02088372 0.010845232 0.0050849471 -485.69876 0 911500 -485.69876 -485.69876 0.00048937313 0.00064079299 9.5978173e-05 0.00073134823 -485.69876 0 911600 -485.69876 -485.69876 4.735545e-06 -3.6335271e-06 1.8671755e-05 -8.3159309e-07 -485.69876 0 911700 -485.69876 -485.69876 -2.9234778e-08 -2.2509394e-07 -2.3127311e-07 3.6866272e-07 -485.69876 0 911800 -485.69876 -485.69876 8.6760831e-09 2.4380598e-08 1.6610338e-08 -1.4962687e-08 -485.69876 0 911834 -485.69876 -485.69876 2.3546751e-09 -1.448184e-09 8.1310346e-09 3.811746e-10 -485.69876 0 Loop time of 18.207 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.688257879 -485.698764868 -485.698764868 Force two-norm initial, final = 1.9165 8.33882e-12 Force max component initial, final = 1.76599 6.46536e-12 Final line search alpha, max atom move = 1 6.46536e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.756 | 15.756 | 15.756 | 0.0 | 86.54 Neigh | 0.84963 | 0.84963 | 0.84963 | 0.0 | 4.67 Comm | 0.53562 | 0.53562 | 0.53562 | 0.0 | 2.94 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 1.064 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 911834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911834 -485.9029 -485.9029 -434.12309 276.39963 479.31887 -2058.0878 -485.9029 0 911900 -485.91179 -485.91179 -80.046374 -225.89951 -96.762865 82.523255 -485.91179 0 912000 -485.91226 -485.91226 -3.1838594 2.1467914 1.8456373 -13.544007 -485.91226 0 912100 -485.91227 -485.91227 -1.8344559 -1.9383181 -2.3566218 -1.2084277 -485.91227 0 912200 -485.91227 -485.91227 0.94533389 -1.817779 0.59624237 4.0575383 -485.91227 0 912300 -485.91228 -485.91228 0.12061091 0.14934432 0.35333086 -0.14084245 -485.91228 0 912400 -485.91228 -485.91228 0.0035746862 0.0052674661 -0.026674251 0.032130844 -485.91228 0 912500 -485.91228 -485.91228 0.00062581901 -0.0040114505 0.0023682378 0.0035206697 -485.91228 0 912600 -485.91228 -485.91228 2.5879274e-06 1.5480698e-06 2.9255671e-06 3.2901452e-06 -485.91228 0 912638 -485.91228 -485.91228 -1.0698851e-07 1.0258075e-07 -1.4596003e-07 -2.7758625e-07 -485.91228 0 Loop time of 17.2449 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.902899173 -485.912275152 -485.912275152 Force two-norm initial, final = 1.78039 2.82974e-10 Force max component initial, final = 1.63652 2.20782e-10 Final line search alpha, max atom move = 1 2.20782e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 80.53 Neigh | 1.6192 | 1.6192 | 1.6192 | 0.0 | 9.39 Comm | 0.54338 | 0.54338 | 0.54338 | 0.0 | 3.15 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.01 Other | | 1.193 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912638 -486.09313 -486.09313 -393.31612 58.561098 575.06172 -1813.5712 -486.09313 0 912700 -486.10026 -486.10026 -253.10994 -91.119818 -413.55652 -254.65349 -486.10026 0 912800 -486.10046 -486.10046 -1.7245778 -1.778237 -2.0141599 -1.3813366 -486.10046 0 912900 -486.10046 -486.10046 0.47962276 3.4523569 0.078655782 -2.0921444 -486.10046 0 913000 -486.10046 -486.10046 -1.7705219 -2.7841255 -1.2532747 -1.2741655 -486.10046 0 913100 -486.10046 -486.10046 -0.65719682 -0.64021293 -0.99801081 -0.33336671 -486.10046 0 913200 -486.10046 -486.10046 -0.11390686 -0.10845284 -0.06205571 -0.17121202 -486.10046 0 913290 -486.10046 -486.10046 -0.02323976 -0.0038496185 -0.038512524 -0.027357137 -486.10046 0 Loop time of 13.1968 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.093133418 -486.100462109 -486.100462109 Force two-norm initial, final = 1.58789 5.51533e-05 Force max component initial, final = 1.44168 3.0603e-05 Final line search alpha, max atom move = 1 3.0603e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.551 | 11.551 | 11.551 | 0.0 | 87.53 Neigh | 0.62967 | 0.62967 | 0.62967 | 0.0 | 4.77 Comm | 0.25153 | 0.25153 | 0.25153 | 0.0 | 1.91 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.17 Other | | 0.7425 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 72 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 : 913290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913290 -486.24732 -486.24732 -323.41361 -189.47651 674.29845 -1455.0628 -486.24732 0 913300 -486.25072 -486.25072 116.83285 -272.86904 225.22789 398.13971 -486.25072 0 913400 -486.25218 -486.25218 -44.023428 -65.880283 16.684913 -82.874915 -486.25218 0 913500 -486.25221 -486.25221 1.1138849 1.2696034 -1.6561555 3.7282069 -486.25221 0 913600 -486.25221 -486.25221 0.70547329 -0.78886087 3.1746717 -0.26939091 -486.25221 0 913700 -486.25221 -486.25221 0.076287444 0.069433689 0.037619255 0.12180939 -486.25221 0 913800 -486.25221 -486.25221 -0.030867659 -0.037638082 -0.05264799 -0.0023169047 -486.25221 0 913900 -486.25221 -486.25221 0.0021933327 0.0039664514 0.01457813 -0.011964583 -486.25221 0 914000 -486.25221 -486.25221 -1.1567857e-05 -0.024862309 0.023309657 0.0015179487 -486.25221 0 914100 -486.25221 -486.25221 -1.9682944e-08 -2.1789484e-07 2.3631523e-08 1.3521448e-07 -486.25221 0 914200 -486.25221 -486.25221 9.049903e-09 -4.9101338e-09 3.3041016e-08 -9.8117338e-10 -486.25221 0 914264 -486.25221 -486.25221 -5.9401523e-09 -1.3629841e-08 -1.8750517e-09 -2.3155644e-09 -486.25221 0 Loop time of 19.5568 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.247324838 -486.25221101 -486.25221101 Force two-norm initial, final = 1.34124 1.49416e-11 Force max component initial, final = 1.15641 1.08305e-11 Final line search alpha, max atom move = 1 1.08305e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.247 | 17.247 | 17.247 | 0.0 | 88.19 Neigh | 0.76025 | 0.76025 | 0.76025 | 0.0 | 3.89 Comm | 0.41342 | 0.41342 | 0.41342 | 0.0 | 2.11 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.01 Other | | 1.133 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914264 -486.35724 -486.35724 -219.07938 -417.81494 765.65487 -1005.0781 -486.35724 0 914300 -486.35951 -486.35951 1.5891093 -42.800823 1.0105867 46.557564 -486.35951 0 914400 -486.35973 -486.35973 2.3732181 8.3284968 0.30221125 -1.5110537 -486.35973 0 914500 -486.35974 -486.35974 5.267567 11.180354 0.1260963 4.4962506 -486.35974 0 914600 -486.35974 -486.35974 0.53373127 0.60494144 0.56821771 0.42803465 -486.35974 0 914700 -486.35974 -486.35974 -0.50354977 -0.00091155132 -0.57129888 -0.93843887 -486.35974 0 914800 -486.35974 -486.35974 0.0014897705 0.04338168 -0.033228255 -0.0056841132 -486.35974 0 914900 -486.35974 -486.35974 -0.0019050011 -0.0073306502 -0.013665059 0.015280706 -486.35974 0 915000 -486.35974 -486.35974 2.5809369e-05 -2.9905989e-05 8.3288606e-05 2.4045489e-05 -486.35974 0 915100 -486.35974 -486.35974 6.3772894e-08 9.6114606e-08 7.0049236e-08 2.515484e-08 -486.35974 0 915200 -486.35974 -486.35974 -1.353242e-09 -2.272678e-09 -1.9549758e-09 1.6792788e-10 -486.35974 0 915226 -486.35974 -486.35974 2.9387042e-09 7.5276153e-09 7.7446345e-09 -6.4561372e-09 -486.35974 0 Loop time of 19.5259 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.357239811 -486.359739531 -486.359739531 Force two-norm initial, final = 1.09313 1.10069e-11 Force max component initial, final = 0.798626 6.15125e-12 Final line search alpha, max atom move = 1 6.15125e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 85.59 Neigh | 0.90099 | 0.90099 | 0.90099 | 0.0 | 4.61 Comm | 0.63114 | 0.63114 | 0.63114 | 0.0 | 3.23 Output | 0.020951 | 0.020951 | 0.020951 | 0.0 | 0.11 Modify | 0.0020919 | 0.0020919 | 0.0020919 | 0.0 | 0.01 Other | | 1.259 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 108 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 : 915226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915226 -486.41888 -486.41888 -103.18225 -595.64055 838.43292 -552.33912 -486.41888 0 915300 -486.41978 -486.41978 -20.223548 -2.8660997 -17.544009 -40.260536 -486.41978 0 915400 -486.4198 -486.4198 -2.4784486 -2.2613147 -0.41275889 -4.7612722 -486.4198 0 915500 -486.4198 -486.4198 2.7565477 6.1797263 2.0077783 0.082138582 -486.4198 0 915600 -486.4198 -486.4198 -0.3959731 -0.40755618 0.076850533 -0.85721365 -486.4198 0 915700 -486.4198 -486.4198 -0.010997537 -0.036337038 0.039015083 -0.035670656 -486.4198 0 915800 -486.4198 -486.4198 4.1012439e-06 1.1849661e-05 0.00013625372 -0.00013579965 -486.4198 0 915900 -486.4198 -486.4198 4.6098183e-07 1.3204973e-06 2.5490473e-06 -2.4865991e-06 -486.4198 0 916000 -486.4198 -486.4198 9.760347e-08 1.1692572e-07 8.3104628e-08 9.2780059e-08 -486.4198 0 916051 -486.4198 -486.4198 1.2106679e-09 1.9914113e-09 1.8180495e-09 -1.7745693e-10 -486.4198 0 Loop time of 16.4782 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 = -486.418884009 -486.419802999 -486.419802999 Force two-norm initial, final = 0.940544 3.50224e-12 Force max component initial, final = 0.666129 1.58245e-12 Final line search alpha, max atom move = 1 1.58245e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 88.17 Neigh | 0.60595 | 0.60595 | 0.60595 | 0.0 | 3.68 Comm | 0.42785 | 0.42785 | 0.42785 | 0.0 | 2.60 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.01 Other | | 0.9131 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 916051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916051 -486.43442 -486.43442 -30.706322 -829.44244 874.43864 -137.11516 -486.43442 0 916100 -486.43473 -486.43473 -0.98200033 2.1186636 0.96846869 -6.0331333 -486.43473 0 916200 -486.43474 -486.43474 -1.5752547 -1.1306459 -1.8587606 -1.7363577 -486.43474 0 916300 -486.43474 -486.43474 0.12121528 0.73519244 -0.31388522 -0.057661375 -486.43474 0 916400 -486.43474 -486.43474 0.45595733 -0.06198428 0.71399391 0.71586236 -486.43474 0 916500 -486.43474 -486.43474 -0.0022774115 0.0008738763 0.0027895161 -0.010495627 -486.43474 0 916600 -486.43474 -486.43474 -0.00012741103 -0.00012535493 -0.00015605952 -0.00010081865 -486.43474 0 916700 -486.43474 -486.43474 -8.6540241e-06 1.2957618e-05 1.2130057e-05 -5.1049748e-05 -486.43474 0 916800 -486.43474 -486.43474 -2.2093217e-06 -2.5399453e-06 -2.6693523e-06 -1.4186675e-06 -486.43474 0 916900 -486.43474 -486.43474 1.0252324e-08 2.8801223e-08 -1.222154e-08 1.4177289e-08 -486.43474 0 916927 -486.43474 -486.43474 -1.9188357e-09 -7.2576769e-09 3.0399835e-10 1.1971713e-09 -486.43474 0 Loop time of 17.0333 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.434424933 -486.434736516 -486.434736516 Force two-norm initial, final = 0.964912 7.60986e-12 Force max component initial, final = 0.694695 5.76771e-12 Final line search alpha, max atom move = 1 5.76771e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.284 | 15.284 | 15.284 | 0.0 | 89.73 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 1.11 Comm | 0.54156 | 0.54156 | 0.54156 | 0.0 | 3.18 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0019622 | 0.0019622 | 0.0019622 | 0.0 | 0.01 Other | | 1.017 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 916927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916927 -486.4115 -486.4115 48.810558 -944.70777 873.23393 217.90551 -486.4115 0 917000 -486.41189 -486.41189 -2.86068 -3.7312177 2.5502281 -7.4010504 -486.41189 0 917100 -486.41189 -486.41189 -0.29089939 2.1420148 -0.22337231 -2.7913407 -486.41189 0 917200 -486.41189 -486.41189 0.66729402 0.30646682 0.20296966 1.4924456 -486.41189 0 917300 -486.41189 -486.41189 -0.022542742 -0.25173116 0.0565244 0.12757853 -486.41189 0 917400 -486.41189 -486.41189 0.00059182908 0.0006496847 0.00045638727 0.00066941527 -486.41189 0 917500 -486.41189 -486.41189 7.2237406e-07 -1.0322278e-05 -4.5885391e-06 1.707794e-05 -486.41189 0 917600 -486.41189 -486.41189 -2.4815465e-09 3.9103691e-09 -1.3322435e-07 1.2186934e-07 -486.41189 0 917632 -486.41189 -486.41189 3.7868909e-09 3.0230278e-09 -5.0767116e-09 1.3414356e-08 -486.41189 0 Loop time of 13.7805 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.411495229 -486.411889818 -486.411889818 Force two-norm initial, final = 1.03859 1.39157e-11 Force max component initial, final = 0.750507 1.06565e-11 Final line search alpha, max atom move = 1 1.06565e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.448 | 12.448 | 12.448 | 0.0 | 90.33 Neigh | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.95 Comm | 0.36941 | 0.36941 | 0.36941 | 0.0 | 2.68 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.8299 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 917632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917632 -486.36123 -486.36123 90.474743 -999.95001 804.09555 467.27869 -486.36123 0 917700 -486.36199 -486.36199 23.160806 33.045504 -2.5025602 38.939475 -486.36199 0 917800 -486.362 -486.362 -3.1538036 -2.8985906 -3.7562507 -2.8065694 -486.362 0 917900 -486.362 -486.362 -0.0078464139 -0.028556195 0.046639773 -0.041622819 -486.362 0 918000 -486.362 -486.362 -0.0019417035 -0.0020245917 -0.0019729839 -0.0018275348 -486.362 0 918100 -486.362 -486.362 3.3614901e-07 1.0996776e-06 2.3178163e-07 -3.2301221e-07 -486.362 0 918200 -486.362 -486.362 -4.2624441e-08 -3.4604772e-08 -5.0722874e-08 -4.2545678e-08 -486.362 0 918273 -486.362 -486.362 -5.5614269e-09 1.8209551e-08 -3.7512477e-09 -3.1142584e-08 -486.362 0 Loop time of 12.7194 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 = -486.361234672 -486.361996454 -486.361996454 Force two-norm initial, final = 1.09269 2.94787e-11 Force max component initial, final = 0.794414 2.47394e-11 Final line search alpha, max atom move = 1 2.47394e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 87.39 Neigh | 0.43856 | 0.43856 | 0.43856 | 0.0 | 3.45 Comm | 0.40734 | 0.40734 | 0.40734 | 0.0 | 3.20 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.01 Other | | 0.7566 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 918273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918273 -486.29574 -486.29574 128.08087 -957.64784 725.76307 616.12737 -486.29574 0 918300 -486.29675 -486.29675 -19.294833 -28.655207 -3.453979 -25.775315 -486.29675 0 918400 -486.29681 -486.29681 -0.57716461 -3.3047272 1.3515549 0.22167846 -486.29681 0 918500 -486.29681 -486.29681 1.5668754 2.0136463 1.7997888 0.88719126 -486.29681 0 918600 -486.29681 -486.29681 0.034235492 0.12628181 0.076200439 -0.099775773 -486.29681 0 918700 -486.29681 -486.29681 -0.0051611266 -0.029381157 -0.0146648 0.028562578 -486.29681 0 918800 -486.29681 -486.29681 -0.002615827 -0.0017288503 -0.0025640814 -0.0035545493 -486.29681 0 918900 -486.29681 -486.29681 -5.8587299e-06 -9.7047407e-06 -2.754783e-06 -5.116666e-06 -486.29681 0 919000 -486.29681 -486.29681 -5.3771966e-09 1.1110118e-07 1.782975e-07 -3.0553027e-07 -486.29681 0 919100 -486.29681 -486.29681 -9.269922e-09 -7.3908765e-09 -2.1720194e-09 -1.824687e-08 -486.29681 0 919156 -486.29681 -486.29681 -1.6197497e-08 -1.9785569e-08 -6.7650857e-09 -2.2041838e-08 -486.29681 0 Loop time of 17.2697 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.295743578 -486.296810519 -486.296810519 Force two-norm initial, final = 1.08619 2.77145e-11 Force max component initial, final = 0.760844 1.75104e-11 Final line search alpha, max atom move = 1 1.75104e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.461 | 15.461 | 15.461 | 0.0 | 89.53 Neigh | 0.31171 | 0.31171 | 0.31171 | 0.0 | 1.80 Comm | 0.42564 | 0.42564 | 0.42564 | 0.0 | 2.46 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 1.069 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 919156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919156 -486.22639 -486.22639 161.9621 -851.45085 651.30372 686.03342 -486.22639 0 919200 -486.22749 -486.22749 0.64369343 -7.4901262 -2.8390282 12.260235 -486.22749 0 919300 -486.22754 -486.22754 0.51233235 -1.1174526 0.54653773 2.1079119 -486.22754 0 919400 -486.22755 -486.22755 -0.92610972 -1.2532598 -1.0675176 -0.45755181 -486.22755 0 919500 -486.22755 -486.22755 0.0012566077 0.14729694 -0.26188569 0.11835857 -486.22755 0 919600 -486.22755 -486.22755 -0.0005645008 0.0008581264 -0.0094022685 0.0068506397 -486.22755 0 919700 -486.22755 -486.22755 -4.0864309e-05 0.00057611915 7.6402728e-05 -0.0007751148 -486.22755 0 919800 -486.22755 -486.22755 -8.3592816e-07 -9.2209025e-08 -2.0840851e-06 -3.3149034e-07 -486.22755 0 919900 -486.22755 -486.22755 2.0308562e-08 -6.8640004e-08 -4.0148751e-08 1.6971444e-07 -486.22755 0 920000 -486.22755 -486.22755 -6.8549081e-09 8.3723201e-09 -1.3850793e-08 -1.5086251e-08 -486.22755 0 920075 -486.22755 -486.22755 -7.3188588e-09 -4.1480261e-09 -9.4936985e-09 -8.3148519e-09 -486.22755 0 Loop time of 18.1088 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.226389665 -486.227545343 -486.227545343 Force two-norm initial, final = 1.02744 1.09757e-11 Force max component initial, final = 0.676518 7.54211e-12 Final line search alpha, max atom move = 1 7.54211e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 89.03 Neigh | 0.44126 | 0.44126 | 0.44126 | 0.0 | 2.44 Comm | 0.59779 | 0.59779 | 0.59779 | 0.0 | 3.30 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.01 Other | | 0.9459 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 920075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920075 -486.16264 -486.16264 167.17701 -690.59158 533.47096 658.65164 -486.16264 0 920100 -486.16353 -486.16353 -19.644807 -38.349046 -54.60967 34.024294 -486.16353 0 920200 -486.16361 -486.16361 -1.3406885 0.71166869 -2.2972984 -2.4364357 -486.16361 0 920300 -486.16361 -486.16361 -0.68172554 0.18643455 -1.1007435 -1.1308677 -486.16361 0 920400 -486.16361 -486.16361 -0.46279474 -0.33951442 -0.88868748 -0.16018234 -486.16361 0 920500 -486.16361 -486.16361 0.007260267 -0.034694725 0.061431925 -0.0049563988 -486.16361 0 920600 -486.16361 -486.16361 0.0010008885 0.0019572269 0.0058494176 -0.004803979 -486.16361 0 920700 -486.16361 -486.16361 0.00061843305 0.001905728 -0.00087480419 0.00082437536 -486.16361 0 920800 -486.16361 -486.16361 4.5652017e-06 -3.6097465e-05 5.1691257e-05 -1.8981873e-06 -486.16361 0 920900 -486.16361 -486.16361 -7.7763514e-08 4.4481685e-08 -1.8603396e-07 -9.1738271e-08 -486.16361 0 920911 -486.16361 -486.16361 5.7738924e-09 1.2071509e-08 -1.9763783e-09 7.2265462e-09 -486.16361 0 Loop time of 16.3968 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.162636493 -486.163610231 -486.163610231 Force two-norm initial, final = 0.885029 2.0521e-11 Force max component initial, final = 0.548757 9.59557e-12 Final line search alpha, max atom move = 1 9.59557e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.49 | 14.49 | 14.49 | 0.0 | 88.37 Neigh | 0.42769 | 0.42769 | 0.42769 | 0.0 | 2.61 Comm | 0.43881 | 0.43881 | 0.43881 | 0.0 | 2.68 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 1.038 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 920911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920911 -486.11149 -486.11149 116.30629 -537.52677 375.58891 510.85672 -486.11149 0 921000 -486.11209 -486.11209 3.7055415 2.7309684 4.7041379 3.6815182 -486.11209 0 921100 -486.11209 -486.11209 -0.20089725 0.02045147 -1.4341289 0.81098563 -486.11209 0 921200 -486.11209 -486.11209 0.30860526 0.40922708 0.79626913 -0.27968044 -486.11209 0 921300 -486.11209 -486.11209 -0.036559163 -0.09381201 -0.063391031 0.047525552 -486.11209 0 921400 -486.11209 -486.11209 -0.004396617 -0.0029014377 -0.0037849371 -0.006503476 -486.11209 0 921500 -486.11209 -486.11209 6.1291142e-08 -4.2744494e-06 6.4785751e-06 -2.0202523e-06 -486.11209 0 921518 -486.11209 -486.11209 1.1012822e-05 -4.4194988e-05 5.0176542e-05 2.7056913e-05 -486.11209 0 Loop time of 12.0871 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.111491058 -486.1120942 -486.1120942 Force two-norm initial, final = 0.674247 5.76393e-08 Force max component initial, final = 0.427168 3.98726e-08 Final line search alpha, max atom move = 1 3.98726e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 87.46 Neigh | 0.32393 | 0.32393 | 0.32393 | 0.0 | 2.68 Comm | 0.37298 | 0.37298 | 0.37298 | 0.0 | 3.09 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.15 Other | | 0.8013 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 921518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921518 -486.07769 -486.07769 67.169072 -346.94786 227.2627 321.19238 -486.07769 0 921600 -486.07794 -486.07794 -8.5201608 2.3771681 -20.175405 -7.7622459 -486.07794 0 921700 -486.07794 -486.07794 -1.0002079 0.57260245 -1.1529611 -2.4202651 -486.07794 0 921800 -486.07794 -486.07794 -0.15077264 0.79418996 -0.23881963 -1.0076883 -486.07794 0 921900 -486.07794 -486.07794 -0.027267183 -0.00055175606 -0.096550047 0.015300254 -486.07794 0 922000 -486.07794 -486.07794 -0.00056008892 -0.0021531292 -0.0013615178 0.0018343803 -486.07794 0 922100 -486.07794 -486.07794 -2.375647e-05 -5.0055501e-05 9.4795789e-05 -0.0001160097 -486.07794 0 922200 -486.07794 -486.07794 -3.9155402e-07 -1.2947636e-07 -2.2351511e-07 -8.2167061e-07 -486.07794 0 922300 -486.07794 -486.07794 -4.1271892e-07 -1.1471021e-07 -1.70952e-07 -9.5249456e-07 -486.07794 0 922383 -486.07794 -486.07794 9.2152322e-09 8.0991235e-09 1.2088315e-08 7.4582581e-09 -486.07794 0 Loop time of 16.7907 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.077687222 -486.077939044 -486.077939044 Force two-norm initial, final = 0.426245 2.00642e-11 Force max component initial, final = 0.275735 9.60677e-12 Final line search alpha, max atom move = 1 9.60677e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.053 | 15.053 | 15.053 | 0.0 | 89.65 Neigh | 0.15544 | 0.15544 | 0.15544 | 0.0 | 0.93 Comm | 0.36101 | 0.36101 | 0.36101 | 0.0 | 2.15 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.018167 | 0.018167 | 0.018167 | 0.0 | 0.11 Other | | 1.203 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 922383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922383 -486.06406 -486.06406 28.241743 -135.39363 95.068002 125.05086 -486.06406 0 922400 -486.0641 -486.0641 -11.221254 -20.347894 -7.5583262 -5.7575409 -486.0641 0 922500 -486.06411 -486.06411 1.1887325 3.5013545 -0.035723089 0.10056599 -486.06411 0 922600 -486.06411 -486.06411 -0.14275926 -0.39024577 -0.11148533 0.073453312 -486.06411 0 922700 -486.06411 -486.06411 -0.0088581308 -0.037254417 0.035209231 -0.024529207 -486.06411 0 922800 -486.06411 -486.06411 -0.00012780594 0.01467389 0.0059297427 -0.020987051 -486.06411 0 922900 -486.06411 -486.06411 -0.00048805892 -0.00092601656 -0.0029207591 0.0023825989 -486.06411 0 922909 -486.06411 -486.06411 -3.9238829e-05 0.00045630857 0.00081419172 -0.0013882168 -486.06411 0 Loop time of 10.2167 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 = -486.064060517 -486.064105978 -486.064105978 Force two-norm initial, final = 0.16906 1.93269e-06 Force max component initial, final = 0.107608 1.1033e-06 Final line search alpha, max atom move = 1 1.1033e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1859 | 9.1859 | 9.1859 | 0.0 | 89.91 Neigh | 0.013863 | 0.013863 | 0.013863 | 0.0 | 0.14 Comm | 0.21882 | 0.21882 | 0.21882 | 0.0 | 2.14 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.7966 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 922909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922909 -486.0718 -486.0718 -9.2503202 104.87197 -61.57235 -71.050579 -486.0718 0 923000 -486.07182 -486.07182 0.26129672 0.24764574 0.36288753 0.17335689 -486.07182 0 923100 -486.07182 -486.07182 0.81704666 0.4474596 1.1194736 0.88420677 -486.07182 0 923200 -486.07182 -486.07182 -0.11873067 -0.14015019 -0.061414237 -0.15462757 -486.07182 0 923300 -486.07182 -486.07182 -0.00042332797 0.0012433105 -0.001930761 -0.00058253335 -486.07182 0 923400 -486.07182 -486.07182 -1.5691082e-05 -8.5975447e-06 -1.3918181e-05 -2.455752e-05 -486.07182 0 923500 -486.07182 -486.07182 -6.6912159e-08 -8.6013323e-08 -6.0849292e-08 -5.3873862e-08 -486.07182 0 923599 -486.07182 -486.07182 -3.0272707e-09 3.1382487e-09 -7.5674642e-09 -4.6525967e-09 -486.07182 0 Loop time of 13.4216 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.071799733 -486.071822822 -486.071822822 Force two-norm initial, final = 0.115106 1.47445e-11 Force max component initial, final = 0.083351 6.01461e-12 Final line search alpha, max atom move = 1 6.01461e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.018 | 12.018 | 12.018 | 0.0 | 89.54 Neigh | 0.20648 | 0.20648 | 0.20648 | 0.0 | 1.54 Comm | 0.33086 | 0.33086 | 0.33086 | 0.0 | 2.47 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.16 Other | | 0.8443 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 923599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923599 -486.1003 -486.1003 -65.799886 301.45655 -217.24754 -281.60867 -486.1003 0 923600 -486.10034 -486.10034 63.254449 82.65639 5.7859163 101.32104 -486.10034 0 923700 -486.1005 -486.1005 4.0336106 3.0589749 3.329371 5.712486 -486.1005 0 923800 -486.1005 -486.1005 0.93081024 3.0231081 0.2637817 -0.49445911 -486.1005 0 923900 -486.1005 -486.1005 0.53453454 0.55326539 1.55499 -0.50465175 -486.1005 0 924000 -486.1005 -486.1005 0.80468602 1.012536 1.06515 0.33637211 -486.1005 0 924100 -486.1005 -486.1005 0.064982401 0.040665936 -0.026834973 0.18111624 -486.1005 0 924200 -486.1005 -486.1005 0.078377452 -0.10936379 0.15977273 0.18472342 -486.1005 0 924300 -486.1005 -486.1005 0.020278394 0.068195743 -0.013376024 0.0060154634 -486.1005 0 924400 -486.1005 -486.1005 0.00018266321 0.00017348694 0.00019250636 0.00018199634 -486.1005 0 924500 -486.1005 -486.1005 2.4714357e-06 3.1120828e-06 2.64726e-06 1.6549642e-06 -486.1005 0 924522 -486.1005 -486.1005 2.7219481e-07 3.2303051e-07 5.1413179e-07 -2.057786e-08 -486.1005 0 Loop time of 17.955 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.10030455 -486.100502047 -486.100502047 Force two-norm initial, final = 0.378602 5.06186e-10 Force max component initial, final = 0.239592 4.08636e-10 Final line search alpha, max atom move = 1 4.08636e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.219 | 16.219 | 16.219 | 0.0 | 90.33 Neigh | 0.24298 | 0.24298 | 0.24298 | 0.0 | 1.35 Comm | 0.37508 | 0.37508 | 0.37508 | 0.0 | 2.09 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.01 Other | | 1.115 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 924522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924522 -486.14718 -486.14718 -92.698457 502.45989 -347.19405 -433.36121 -486.14718 0 924600 -486.14766 -486.14766 -8.7858466 -0.095669983 -12.340883 -13.920986 -486.14766 0 924700 -486.14767 -486.14767 -0.69477867 -1.1666299 -1.0395372 0.121831 -486.14767 0 924800 -486.14767 -486.14767 -0.32843958 0.14447292 -0.24749235 -0.88229931 -486.14767 0 924900 -486.14767 -486.14767 0.037170347 0.017182816 0.10207635 -0.0077481287 -486.14767 0 925000 -486.14767 -486.14767 4.0622203e-06 6.2360025e-06 4.8833018e-06 1.0673568e-06 -486.14767 0 925100 -486.14767 -486.14767 6.360548e-09 -1.7343314e-08 1.3312797e-08 2.311216e-08 -486.14767 0 925196 -486.14767 -486.14767 9.9739756e-11 -4.0238579e-09 3.537343e-09 7.8573413e-10 -486.14767 0 Loop time of 13.3206 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.147180832 -486.147674491 -486.147674491 Force two-norm initial, final = 0.607741 5.21246e-12 Force max component initial, final = 0.39933 3.19722e-12 Final line search alpha, max atom move = 1 3.19722e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.437 | 11.437 | 11.437 | 0.0 | 85.86 Neigh | 0.55501 | 0.55501 | 0.55501 | 0.0 | 4.17 Comm | 0.35687 | 0.35687 | 0.35687 | 0.0 | 2.68 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014694 | 0.0014694 | 0.0014694 | 0.0 | 0.01 Other | | 0.9702 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 925196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925196 -486.20796 -486.20796 -130.25959 666.44738 -481.44662 -575.77952 -486.20796 0 925200 -486.20849 -486.20849 211.86002 139.00749 -25.624071 522.19664 -486.20849 0 925300 -486.2088 -486.2088 16.402848 27.183117 6.7601457 15.265281 -486.2088 0 925400 -486.20881 -486.20881 0.6096048 1.1134532 -0.082999944 0.79836112 -486.20881 0 925500 -486.20881 -486.20881 0.35535784 0.5010146 0.10880605 0.45625286 -486.20881 0 925600 -486.20881 -486.20881 0.01589706 0.026998994 0.014619617 0.006072569 -486.20881 0 925700 -486.20881 -486.20881 0.017110403 0.011811139 0.014890563 0.024629507 -486.20881 0 925800 -486.20881 -486.20881 -0.00080565601 0.00023610042 0.00011423684 -0.0027673053 -486.20881 0 925852 -486.20881 -486.20881 -0.00064262481 -0.0089568566 -0.010770489 0.017799471 -486.20881 0 Loop time of 12.9287 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.207964264 -486.208807178 -486.208807178 Force two-norm initial, final = 0.813073 1.95134e-05 Force max component initial, final = 0.52963 1.41464e-05 Final line search alpha, max atom move = 1 1.41464e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.302 | 11.302 | 11.302 | 0.0 | 87.42 Neigh | 0.36028 | 0.36028 | 0.36028 | 0.0 | 2.79 Comm | 0.37568 | 0.37568 | 0.37568 | 0.0 | 2.91 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.17 Other | | 0.869 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 925852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925852 -486.27602 -486.27602 -137.06454 810.78971 -599.91919 -622.06414 -486.27602 0 925900 -486.27701 -486.27701 -3.4048693 -20.25553 27.21015 -17.169229 -486.27701 0 926000 -486.27707 -486.27707 0.10392839 0.11937549 2.0650198 -1.8726101 -486.27707 0 926100 -486.27708 -486.27708 1.055167 1.6642587 -0.36647551 1.8677178 -486.27708 0 926200 -486.27708 -486.27708 -0.1771508 0.062979723 -0.33722526 -0.25720685 -486.27708 0 926300 -486.27708 -486.27708 0.0013808863 0.0046015531 0.0031697766 -0.0036286708 -486.27708 0 926400 -486.27708 -486.27708 -0.00033476364 -0.00052392779 -0.00034030113 -0.000140062 -486.27708 0 926500 -486.27708 -486.27708 3.0460615e-07 -1.9477681e-07 6.9401522e-08 1.0391937e-06 -486.27708 0 926600 -486.27708 -486.27708 2.1581237e-08 3.5635412e-08 4.5447587e-08 -1.6339289e-08 -486.27708 0 926607 -486.27708 -486.27708 -2.0859797e-08 -2.2545971e-08 -2.2413249e-08 -1.7620171e-08 -486.27708 0 Loop time of 15.0573 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 = -486.276016099 -486.2770753 -486.2770753 Force two-norm initial, final = 0.957611 3.92314e-11 Force max component initial, final = 0.644292 1.79092e-11 Final line search alpha, max atom move = 1 1.79092e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 86.41 Neigh | 0.61673 | 0.61673 | 0.61673 | 0.0 | 4.10 Comm | 0.56601 | 0.56601 | 0.56601 | 0.0 | 3.76 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.15 Other | | 0.8411 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 926607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926607 -486.34223 -486.34223 -156.78188 883.05727 -697.61992 -655.78298 -486.34223 0 926700 -486.34332 -486.34332 4.9365548 14.301475 -13.078161 13.58635 -486.34332 0 926800 -486.34334 -486.34334 2.4434809 1.3503727 -2.8279171 8.8079869 -486.34334 0 926900 -486.34334 -486.34334 -2.213744 0.28940094 -2.4890634 -4.4415696 -486.34334 0 927000 -486.34334 -486.34334 0.082472853 -0.15554901 0.03585797 0.3671096 -486.34334 0 927100 -486.34334 -486.34334 -0.025198461 -0.062124505 -0.010320045 -0.0031508332 -486.34334 0 927200 -486.34334 -486.34334 -0.017304027 -0.0089039677 -0.024107523 -0.01890059 -486.34334 0 927300 -486.34334 -486.34334 0.0037392007 0.0050702638 0.016301538 -0.0101542 -486.34334 0 927400 -486.34334 -486.34334 7.1593839e-06 6.6943627e-06 7.7615524e-06 7.0222367e-06 -486.34334 0 927500 -486.34334 -486.34334 3.17705e-08 1.8673541e-08 -2.442116e-09 7.9080075e-08 -486.34334 0 927557 -486.34334 -486.34334 -3.2607819e-08 -4.5317419e-08 -3.4883702e-08 -1.7622335e-08 -486.34334 0 Loop time of 18.8681 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.342227469 -486.343336926 -486.343336926 Force two-norm initial, final = 1.0488 5.00955e-11 Force max component initial, final = 0.701665 3.59926e-11 Final line search alpha, max atom move = 1 3.59926e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.562 | 16.562 | 16.562 | 0.0 | 87.78 Neigh | 0.66052 | 0.66052 | 0.66052 | 0.0 | 3.50 Comm | 0.55833 | 0.55833 | 0.55833 | 0.0 | 2.96 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0021052 | 0.0021052 | 0.0021052 | 0.0 | 0.01 Other | | 1.085 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 84 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 : 927557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927557 -486.39597 -486.39597 -97.505392 972.56081 -772.20343 -492.87356 -486.39597 0 927600 -486.39676 -486.39676 -58.042766 -90.386374 -48.345081 -35.396845 -486.39676 0 927700 -486.3968 -486.3968 2.4047324 3.8620145 4.0119441 -0.65976137 -486.3968 0 927800 -486.3968 -486.3968 0.25616268 -0.0020334234 -0.0068106175 0.77733207 -486.3968 0 927856 -486.3968 -486.3968 -0.024333596 -0.041220895 0.0074520399 -0.039231933 -486.3968 0 Loop time of 6.35777 on 1 procs for 299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.395971628 -486.396801874 -486.396801874 Force two-norm initial, final = 1.07025 6.04193e-05 Force max component initial, final = 0.772714 3.27358e-05 Final line search alpha, max atom move = 1 3.27358e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3144 | 5.3144 | 5.3144 | 0.0 | 83.59 Neigh | 0.58123 | 0.58123 | 0.58123 | 0.0 | 9.14 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 1.65 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.01 Other | | 0.3562 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 927856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927856 -486.42546 -486.42546 -71.964599 927.3993 -853.26319 -290.02991 -486.42546 0 927900 -486.42591 -486.42591 -12.283728 -28.669648 19.029952 -27.211489 -486.42591 0 928000 -486.42592 -486.42592 4.9202561 6.5069433 5.8987266 2.3550984 -486.42592 0 928100 -486.42592 -486.42592 0.031479049 0.40357814 -0.24987643 -0.059264562 -486.42592 0 928200 -486.42592 -486.42592 0.016723994 0.0047478414 0.030737309 0.014686833 -486.42592 0 928300 -486.42592 -486.42592 5.9574478e-06 4.6402052e-05 4.3909812e-05 -7.2439521e-05 -486.42592 0 928400 -486.42592 -486.42592 -9.5396364e-08 -2.7838496e-07 -1.2069719e-07 1.1289306e-07 -486.42592 0 928500 -486.42592 -486.42592 7.7678753e-10 -1.4568281e-08 2.3801384e-09 1.4518505e-08 -486.42592 0 928519 -486.42592 -486.42592 -6.3527777e-11 1.0730264e-09 2.1807196e-09 -3.4443294e-09 -486.42592 0 Loop time of 13.0135 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 = -486.425463284 -486.42592207 -486.42592207 Force two-norm initial, final = 1.03033 6.90032e-12 Force max component initial, final = 0.736788 2.73651e-12 Final line search alpha, max atom move = 1 2.73651e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.549 | 11.549 | 11.549 | 0.0 | 88.74 Neigh | 0.33959 | 0.33959 | 0.33959 | 0.0 | 2.61 Comm | 0.3099 | 0.3099 | 0.3099 | 0.0 | 2.38 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.16 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.17 Other | | 0.7728 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 928519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928519 -486.41906 -486.41906 14.487714 853.64609 -873.78517 63.602226 -486.41906 0 928600 -486.41934 -486.41934 -0.52539433 7.5820358 -7.8463321 -1.3118867 -486.41934 0 928700 -486.41934 -486.41934 0.014411069 0.72498995 -2.3624538 1.6806971 -486.41934 0 928800 -486.41934 -486.41934 0.083538638 0.58285194 -0.37927626 0.047040232 -486.41934 0 928900 -486.41934 -486.41934 0.29563538 0.3205929 0.28711733 0.27919591 -486.41934 0 929000 -486.41934 -486.41934 0.054102854 0.25175156 0.027322249 -0.11676525 -486.41934 0 929100 -486.41934 -486.41934 0.058330353 0.23276499 0.023119318 -0.080893252 -486.41934 0 929200 -486.41934 -486.41934 -0.0035840378 0.012148295 -0.019731693 -0.0031687149 -486.41934 0 929238 -486.41934 -486.41934 -0.0024915651 0.010527819 -0.013675907 -0.0043266072 -486.41934 0 Loop time of 13.8422 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.419060024 -486.419341185 -486.419341185 Force two-norm initial, final = 0.972385 1.49354e-05 Force max component initial, final = 0.694166 1.08686e-05 Final line search alpha, max atom move = 1 1.08686e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.709 | 12.709 | 12.709 | 0.0 | 91.81 Neigh | 0.095346 | 0.095346 | 0.095346 | 0.0 | 0.69 Comm | 0.29556 | 0.29556 | 0.29556 | 0.0 | 2.14 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.01 Other | | 0.7403 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 929238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929238 -486.36807 -486.36807 110.44299 681.41188 -851.53226 501.44933 -486.36807 0 929300 -486.36883 -486.36883 -1.7245127 -0.5908392 -2.3380279 -2.2446712 -486.36883 0 929400 -486.36884 -486.36884 -2.0927319 -3.9390342 0.11433881 -2.4535003 -486.36884 0 929500 -486.36884 -486.36884 -0.024180255 -0.12354414 0.30937492 -0.25837154 -486.36884 0 929600 -486.36884 -486.36884 0.00055344851 -0.0045844352 0.011826424 -0.0055816435 -486.36884 0 929700 -486.36884 -486.36884 2.6218069e-06 -6.0479019e-07 3.9968712e-06 4.4733396e-06 -486.36884 0 929800 -486.36884 -486.36884 5.5965868e-09 -2.1160975e-08 3.4714805e-08 3.2359308e-09 -486.36884 0 929882 -486.36884 -486.36884 -9.2745515e-10 -2.890455e-09 -2.1197943e-08 2.1306033e-08 -486.36884 0 Loop time of 12.6063 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.368070128 -486.368839894 -486.368839894 Force two-norm initial, final = 0.96351 2.83357e-11 Force max component initial, final = 0.676492 1.69251e-11 Final line search alpha, max atom move = 1 1.69251e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.261 | 11.261 | 11.261 | 0.0 | 89.32 Neigh | 0.25943 | 0.25943 | 0.25943 | 0.0 | 2.06 Comm | 0.27156 | 0.27156 | 0.27156 | 0.0 | 2.15 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.8131 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 929882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929882 -486.26877 -486.26877 239.32357 484.73456 -779.1971 1012.4333 -486.26877 0 929900 -486.27074 -486.27074 -19.335488 46.724131 -67.674639 -37.055957 -486.27074 0 930000 -486.27105 -486.27105 -4.5423315 4.8370185 -11.260326 -7.2036874 -486.27105 0 930100 -486.27105 -486.27105 5.0714627 7.5046078 4.7004817 3.0092985 -486.27105 0 930200 -486.27105 -486.27105 0.59278386 -0.40958782 -0.21117609 2.3991155 -486.27105 0 930300 -486.27105 -486.27105 0.0075637986 -0.00033542018 0.012215526 0.01081129 -486.27105 0 930400 -486.27105 -486.27105 2.3317556e-07 -9.7504807e-06 -1.5755169e-05 2.6205176e-05 -486.27105 0 930480 -486.27105 -486.27105 8.3997012e-07 1.5166044e-06 3.6008775e-07 6.4321826e-07 -486.27105 0 Loop time of 11.9804 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.268774407 -486.271052488 -486.271052488 Force two-norm initial, final = 1.11763 1.41808e-09 Force max component initial, final = 0.804366 1.20489e-09 Final line search alpha, max atom move = 1 1.20489e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.299 | 10.299 | 10.299 | 0.0 | 85.96 Neigh | 0.67896 | 0.67896 | 0.67896 | 0.0 | 5.67 Comm | 0.27593 | 0.27593 | 0.27593 | 0.0 | 2.30 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.01 Other | | 0.7251 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 930480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930480 -486.12358 -486.12358 316.74296 259.20458 -729.33958 1420.3639 -486.12358 0 930500 -486.12747 -486.12747 -487.59398 -620.82877 -602.05832 -239.89486 -486.12747 0 930600 -486.12806 -486.12806 -8.4801041 -50.780643 26.056203 -0.71587191 -486.12806 0 930700 -486.12808 -486.12808 0.92451425 -0.22794691 1.1271173 1.8743724 -486.12808 0 930800 -486.12808 -486.12808 -0.50971396 -0.88460947 -0.30099004 -0.34354235 -486.12808 0 930900 -486.12808 -486.12808 0.0040871074 -0.012448341 -0.033625659 0.058335322 -486.12808 0 931000 -486.12808 -486.12808 0.0036130165 0.0039344771 0.0042462818 0.0026582905 -486.12808 0 931100 -486.12808 -486.12808 2.2579097e-06 8.0504105e-05 -2.3828498e-05 -4.9901878e-05 -486.12808 0 931200 -486.12808 -486.12808 -8.5640096e-07 -3.08974e-05 -4.1376201e-05 6.9704398e-05 -486.12808 0 931300 -486.12808 -486.12808 -1.3778574e-08 7.8379505e-08 -4.6508311e-08 -7.3206916e-08 -486.12808 0 931352 -486.12808 -486.12808 1.3868429e-08 1.7719489e-08 -1.7861634e-09 2.567196e-08 -486.12808 0 Loop time of 17.1187 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.123576503 -486.128076979 -486.128076979 Force two-norm initial, final = 1.34314 4.62263e-11 Force max component initial, final = 1.12861 2.03949e-11 Final line search alpha, max atom move = 1 2.03949e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.246 | 15.246 | 15.246 | 0.0 | 89.06 Neigh | 0.40404 | 0.40404 | 0.40404 | 0.0 | 2.36 Comm | 0.44824 | 0.44824 | 0.44824 | 0.0 | 2.62 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 1.018 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 931352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931352 -485.93981 -485.93981 418.77296 16.451126 -629.55777 1869.4255 -485.93981 0 931400 -485.94679 -485.94679 -44.149493 -128.24206 -142.22199 138.01556 -485.94679 0 931500 -485.94704 -485.94704 -3.5176792 -0.048607649 4.4310318 -14.935462 -485.94704 0 931600 -485.94704 -485.94704 4.1551544 3.6670093 5.9453603 2.8530935 -485.94704 0 931700 -485.94705 -485.94705 -0.16263957 -0.64754515 -0.099558507 0.25918493 -485.94705 0 931800 -485.94705 -485.94705 -0.037134859 -0.045778501 -0.040200374 -0.025425702 -485.94705 0 931900 -485.94705 -485.94705 -0.001686833 -0.0014398762 -0.003667573 4.6950217e-05 -485.94705 0 932000 -485.94705 -485.94705 -0.00011096482 -1.2696721e-05 -0.0001489145 -0.00017128323 -485.94705 0 932100 -485.94705 -485.94705 1.0700235e-07 2.451248e-06 -6.9786012e-06 4.8483603e-06 -485.94705 0 932200 -485.94705 -485.94705 1.3656297e-08 2.8070028e-08 9.7119029e-09 3.1869592e-09 -485.94705 0 932255 -485.94705 -485.94705 1.7340026e-10 1.9456368e-09 -2.8498534e-09 1.4244174e-09 -485.94705 0 Loop time of 17.9084 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.939807229 -485.947045455 -485.947045455 Force two-norm initial, final = 1.64575 6.68554e-12 Force max component initial, final = 1.4857 2.2658e-12 Final line search alpha, max atom move = 1 2.2658e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 86.27 Neigh | 0.69509 | 0.69509 | 0.69509 | 0.0 | 3.88 Comm | 0.6864 | 0.6864 | 0.6864 | 0.0 | 3.83 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.01 Other | | 1.074 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 932255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932255 -485.72903 -485.72903 483.30556 -227.67196 -518.05088 2195.6395 -485.72903 0 932300 -485.7383 -485.7383 -106.79565 -210.55328 -10.909817 -98.92387 -485.7383 0 932400 -485.73863 -485.73863 -9.7775003 0.19815817 -12.419569 -17.11109 -485.73863 0 932500 -485.73864 -485.73864 7.4558404 1.3474223 7.0734939 13.946605 -485.73864 0 932600 -485.73864 -485.73864 -0.0015764993 -0.0098741785 -0.0038698045 0.0090144853 -485.73864 0 932700 -485.73864 -485.73864 -1.2234014e-05 0.00010276902 -0.00062099075 0.00048151969 -485.73864 0 932800 -485.73864 -485.73864 -4.4374882e-09 6.96524e-08 2.2416948e-07 -3.0713435e-07 -485.73864 0 932897 -485.73864 -485.73864 -4.8032302e-09 -1.4230132e-08 8.2076682e-09 -8.3872266e-09 -485.73864 0 Loop time of 13.0605 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.729032093 -485.738640335 -485.738640335 Force two-norm initial, final = 1.89439 1.48195e-11 Force max component initial, final = 1.74537 1.13168e-11 Final line search alpha, max atom move = 1 1.13168e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 83.90 Neigh | 0.75377 | 0.75377 | 0.75377 | 0.0 | 5.77 Comm | 0.33576 | 0.33576 | 0.33576 | 0.0 | 2.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.17 Other | | 0.991 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932897 -485.50382 -485.50382 498.01138 -464.90189 -427.06035 2385.9964 -485.50382 0 932900 -485.51004 -485.51004 -790.9544 -1104.2785 -2417.8866 1149.3019 -485.51004 0 933000 -485.51484 -485.51484 -34.786438 -37.557376 -21.687673 -45.114266 -485.51484 0 933100 -485.51489 -485.51489 0.92930099 1.1706001 0.59442942 1.0228734 -485.51489 0 933200 -485.51489 -485.51489 -0.089519744 0.085715808 -0.35807036 0.0037953177 -485.51489 0 933300 -485.51489 -485.51489 0.00067407658 -0.0042130729 -0.00071660731 0.00695191 -485.51489 0 933400 -485.51489 -485.51489 7.0453037e-07 4.7100169e-06 2.0137844e-06 -4.6102102e-06 -485.51489 0 933500 -485.51489 -485.51489 -4.7139557e-07 -6.0665429e-07 -3.5472293e-07 -4.5280948e-07 -485.51489 0 933518 -485.51489 -485.51489 -2.1305404e-07 -2.7683401e-08 -5.0797414e-07 -1.0350458e-07 -485.51489 0 Loop time of 12.352 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.503824039 -485.514887252 -485.514887252 Force two-norm initial, final = 2.06146 4.14365e-10 Force max component initial, final = 1.89723 4.04055e-10 Final line search alpha, max atom move = 1 4.04055e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.458 | 10.458 | 10.458 | 0.0 | 84.67 Neigh | 0.6096 | 0.6096 | 0.6096 | 0.0 | 4.94 Comm | 0.2777 | 0.2777 | 0.2777 | 0.0 | 2.25 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.01 Other | | 1.005 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 933518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933518 -485.27618 -485.27618 506.5476 -575.21119 -357.41982 2452.2738 -485.27618 0 933600 -485.28747 -485.28747 5.1938353 41.679583 16.792457 -42.890535 -485.28747 0 933700 -485.28757 -485.28757 -1.3181991 0.67262578 3.8000033 -8.4272265 -485.28757 0 933800 -485.28758 -485.28758 1.5831818 -0.31825299 1.2001022 3.8676963 -485.28758 0 933900 -485.28758 -485.28758 1.4675396 0.42949542 2.8699655 1.1031578 -485.28758 0 934000 -485.28758 -485.28758 0.01018252 -0.030698454 -0.024176725 0.085422738 -485.28758 0 934100 -485.28758 -485.28758 -0.0017567611 -0.02706731 0.0077234659 0.014073561 -485.28758 0 934110 -485.28758 -485.28758 -0.019816836 -0.003468796 -0.029789119 -0.026192593 -485.28758 0 Loop time of 12.0967 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.276175815 -485.287576382 -485.287576382 Force two-norm initial, final = 2.12425 3.21521e-05 Force max component initial, final = 1.95054 2.37019e-05 Final line search alpha, max atom move = 1 2.37019e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 85.87 Neigh | 0.81083 | 0.81083 | 0.81083 | 0.0 | 6.70 Comm | 0.29089 | 0.29089 | 0.29089 | 0.0 | 2.40 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.01 Other | | 0.6063 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 101 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 : 934110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934110 -485.05592 -485.05592 496.39533 -672.73401 -267.14706 2429.067 -485.05592 0 934200 -485.06668 -485.06668 46.975767 44.38836 144.39446 -47.855514 -485.06668 0 934300 -485.06673 -485.06673 3.1235609 -5.846934 11.142743 4.0748737 -485.06673 0 934400 -485.06674 -485.06674 -0.018331137 1.0413561 0.37354774 -1.4698973 -485.06674 0 934500 -485.06674 -485.06674 -0.054692266 -0.10654771 -0.16954888 0.11201979 -485.06674 0 934600 -485.06674 -485.06674 -0.0023852406 -0.00013636403 0.0046342749 -0.011653633 -485.06674 0 934700 -485.06674 -485.06674 -7.4306498e-06 8.0437421e-05 -0.00011922926 1.6499889e-05 -485.06674 0 934800 -485.06674 -485.06674 -5.9060203e-07 -2.6472684e-06 7.0067716e-06 -6.1313092e-06 -485.06674 0 934900 -485.06674 -485.06674 1.963521e-08 -1.0651021e-07 1.7774262e-07 -1.232678e-08 -485.06674 0 934994 -485.06674 -485.06674 7.2356361e-09 1.3766791e-08 1.1794902e-08 -3.854785e-09 -485.06674 0 Loop time of 17.8323 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.055922506 -485.066736152 -485.066736152 Force two-norm initial, final = 2.11329 1.50029e-11 Force max component initial, final = 1.93272 1.096e-11 Final line search alpha, max atom move = 1 1.096e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.232 | 15.232 | 15.232 | 0.0 | 85.42 Neigh | 0.90893 | 0.90893 | 0.90893 | 0.0 | 5.10 Comm | 0.40181 | 0.40181 | 0.40181 | 0.0 | 2.25 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.13 Other | | 1.267 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 112 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 : 934994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934994 -485.0847 -485.0847 -30.782162 5.1934917 87.402611 -184.94259 -485.0847 0 935000 -485.08475 -485.08475 -24.440518 -24.456505 -52.171808 3.3067598 -485.08475 0 935100 -485.08477 -485.08477 -1.4407856 -3.718058 1.8859712 -2.49027 -485.08477 0 935200 -485.08477 -485.08477 -0.16327001 0.14193656 -0.78950322 0.15775662 -485.08477 0 935300 -485.08477 -485.08477 0.0045115013 0.0046313618 0.0050139889 0.0038891531 -485.08477 0 935400 -485.08477 -485.08477 8.0903822e-06 6.4687996e-05 1.2148091e-05 -5.256494e-05 -485.08477 0 935500 -485.08477 -485.08477 4.6938654e-08 6.1995154e-08 2.7634188e-08 5.118662e-08 -485.08477 0 935589 -485.08477 -485.08477 -7.0693807e-09 -1.2645339e-08 1.8397682e-10 -8.74678e-09 -485.08477 0 Loop time of 11.5328 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 = -485.084701411 -485.084769264 -485.084769264 Force two-norm initial, final = 0.170058 1.30361e-11 Force max component initial, final = 0.1472 1.00645e-11 Final line search alpha, max atom move = 1 1.00645e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 89.80 Neigh | 0.16626 | 0.16626 | 0.16626 | 0.0 | 1.44 Comm | 0.34413 | 0.34413 | 0.34413 | 0.0 | 2.98 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.01 Other | | 0.6646 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 935589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935589 -484.87062 -484.87062 463.41664 -688.60763 -201.89685 2280.7544 -484.87062 0 935600 -484.87804 -484.87804 -126.72951 -222.75723 -62.856926 -94.574382 -484.87804 0 935700 -484.87993 -484.87993 -4.1615313 -6.9154904 -3.611224 -1.9578795 -484.87993 0 935800 -484.87994 -484.87994 0.24336622 -1.4844935 0.12835745 2.0862347 -484.87994 0 935900 -484.87995 -484.87995 -0.2209099 -0.93907243 -0.26156348 0.5379062 -484.87995 0 936000 -484.87995 -484.87995 -0.37530497 -0.41729741 -0.12587703 -0.58274047 -484.87995 0 936100 -484.87995 -484.87995 -0.069570329 -0.20818699 -0.046623734 0.046099732 -484.87995 0 936200 -484.87995 -484.87995 -0.0066052062 0.12864082 -0.009205526 -0.13925092 -484.87995 0 936300 -484.87995 -484.87995 5.8640445e-05 -0.00033068816 0.00028766064 0.00021894886 -484.87995 0 936400 -484.87995 -484.87995 -5.6617036e-06 -3.6878644e-05 -2.9996741e-05 4.9890274e-05 -484.87995 0 936439 -484.87995 -484.87995 9.0929354e-07 -2.0465813e-06 6.9259425e-07 4.0818677e-06 -484.87995 0 Loop time of 16.9532 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.870620452 -484.879945838 -484.879945838 Force two-norm initial, final = 1.99149 3.69248e-09 Force max component initial, final = 1.81526 3.24823e-09 Final line search alpha, max atom move = 1 3.24823e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.721 | 14.721 | 14.721 | 0.0 | 86.83 Neigh | 0.73496 | 0.73496 | 0.73496 | 0.0 | 4.34 Comm | 0.37557 | 0.37557 | 0.37557 | 0.0 | 2.22 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 1.119 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936439 -484.68765 -484.68765 420.67916 -665.08452 -151.43839 2078.5604 -484.68765 0 936500 -484.69505 -484.69505 5.5065142 36.655746 -17.164896 -2.9713078 -484.69505 0 936600 -484.69524 -484.69524 1.1687977 1.5807477 1.8415455 0.084100005 -484.69524 0 936700 -484.69525 -484.69525 0.11924306 -0.19928447 0.14018553 0.41682811 -484.69525 0 936800 -484.69525 -484.69525 0.00028717627 0.00069903992 0.00052005365 -0.00035756474 -484.69525 0 936812 -484.69525 -484.69525 -0.00022027451 -0.011167887 0.0097653949 0.00074166848 -484.69525 0 Loop time of 7.70362 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.687653585 -484.695245326 -484.695245326 Force two-norm initial, final = 1.82043 1.38108e-05 Force max component initial, final = 1.65486 8.8958e-06 Final line search alpha, max atom move = 1 8.8958e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3745 | 6.3745 | 6.3745 | 0.0 | 82.75 Neigh | 0.48822 | 0.48822 | 0.48822 | 0.0 | 6.34 Comm | 0.20017 | 0.20017 | 0.20017 | 0.0 | 2.60 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.01 Other | | 0.6398 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 936812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936812 -484.52978 -484.52978 357.33731 -622.68909 -116.41065 1811.1117 -484.52978 0 936900 -484.53544 -484.53544 -1.4939757 1.2029073 2.8493963 -8.5342308 -484.53544 0 937000 -484.53548 -484.53548 0.57763759 0.65441383 -1.4238766 2.5023756 -484.53548 0 937100 -484.53548 -484.53548 2.1077868 3.0068307 3.448171 -0.13164139 -484.53548 0 937200 -484.53549 -484.53549 -0.19747891 -0.46288778 2.045926 -2.175475 -484.53549 0 937300 -484.53549 -484.53549 0.00067713588 -0.11015286 0.091693802 0.020490461 -484.53549 0 937400 -484.53549 -484.53549 -0.068797813 -0.04504042 -0.12557619 -0.035776833 -484.53549 0 937500 -484.53549 -484.53549 -0.017553192 -0.056861825 -0.060310223 0.064512473 -484.53549 0 937600 -484.53549 -484.53549 -0.00010656168 -0.0035234238 0.003028462 0.00017527677 -484.53549 0 937621 -484.53549 -484.53549 5.8651391e-06 0.00010717345 -5.7282963e-05 -3.2295074e-05 -484.53549 0 Loop time of 16.0353 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.529782685 -484.535485456 -484.535485456 Force two-norm initial, final = 1.59502 1.9233e-07 Force max component initial, final = 1.44235 8.53895e-08 Final line search alpha, max atom move = 1 8.53895e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 87.32 Neigh | 0.58 | 0.58 | 0.58 | 0.0 | 3.62 Comm | 0.32521 | 0.32521 | 0.32521 | 0.0 | 2.03 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.01 Other | | 1.126 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 937621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937621 -484.40013 -484.40013 297.37391 -523.96503 -83.580743 1499.6675 -484.40013 0 937700 -484.40394 -484.40394 -7.4980185 -42.886869 39.82372 -19.430907 -484.40394 0 937800 -484.40401 -484.40401 3.5211414 -3.0353238 5.0744748 8.5242731 -484.40401 0 937900 -484.40401 -484.40401 -0.59249166 0.12034924 1.1505412 -3.0483655 -484.40401 0 938000 -484.40401 -484.40401 -0.069073161 0.13949985 -0.16773928 -0.17898005 -484.40401 0 938100 -484.40401 -484.40401 0.00078746982 0.052337113 -0.29177185 0.24179714 -484.40401 0 938200 -484.40401 -484.40401 0.0072174385 0.1121689 -0.0437682 -0.046748384 -484.40401 0 938300 -484.40401 -484.40401 -0.0052452589 0.0072077639 -0.030526619 0.0075830781 -484.40401 0 938400 -484.40401 -484.40401 -3.2559392e-05 -3.7046728e-05 -3.7751247e-05 -2.28802e-05 -484.40401 0 938500 -484.40401 -484.40401 1.1273348e-06 1.2068958e-06 1.1328756e-06 1.0422332e-06 -484.40401 0 938591 -484.40401 -484.40401 -5.9571327e-09 1.3356239e-08 -1.3955875e-08 -1.7271763e-08 -484.40401 0 Loop time of 19.3769 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.400133874 -484.404012564 -484.404012564 Force two-norm initial, final = 1.3218 2.27574e-11 Force max component initial, final = 1.19464 1.37576e-11 Final line search alpha, max atom move = 1 1.37576e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.856 | 16.856 | 16.856 | 0.0 | 86.99 Neigh | 0.70456 | 0.70456 | 0.70456 | 0.0 | 3.64 Comm | 0.52539 | 0.52539 | 0.52539 | 0.0 | 2.71 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0021508 | 0.0021508 | 0.0021508 | 0.0 | 0.01 Other | | 1.289 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 103 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 : 938591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938591 -484.30082 -484.30082 239.43384 -400.70237 -58.360557 1177.3644 -484.30082 0 938600 -484.30264 -484.30264 -44.590713 57.768416 -48.612942 -142.92761 -484.30264 0 938700 -484.30312 -484.30312 -14.012665 3.4231181 -37.754985 -7.7061296 -484.30312 0 938800 -484.30313 -484.30313 -1.6039854 -3.433275 -1.6714641 0.29278299 -484.30313 0 938900 -484.30313 -484.30313 -1.7391373 -1.0940597 0.14381626 -4.2671686 -484.30313 0 939000 -484.30313 -484.30313 -0.10684665 0.017696546 -1.1942292 0.85599267 -484.30313 0 939079 -484.30313 -484.30313 0.019049672 -0.049806678 -0.024395082 0.13135077 -484.30313 0 Loop time of 9.87267 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.300815091 -484.303127709 -484.303127709 Force two-norm initial, final = 1.03317 0.000116018 Force max component initial, final = 0.938099 0.000104651 Final line search alpha, max atom move = 1 0.000104651 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4734 | 8.4734 | 8.4734 | 0.0 | 85.83 Neigh | 0.45709 | 0.45709 | 0.45709 | 0.0 | 4.63 Comm | 0.2906 | 0.2906 | 0.2906 | 0.0 | 2.94 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.01 Other | | 0.6503 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 939079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939079 -484.23317 -484.23317 169.67148 -267.44492 -35.502156 811.96152 -484.23317 0 939100 -484.23416 -484.23416 -42.650156 5.0859592 9.3255741 -142.362 -484.23416 0 939200 -484.23427 -484.23427 -3.1141642 3.5294392 -3.9445607 -8.927371 -484.23427 0 939300 -484.23427 -484.23427 0.39549787 -1.1203341 0.82784883 1.4789789 -484.23427 0 939400 -484.23427 -484.23427 0.075173953 -0.35442088 0.1733114 0.40663134 -484.23427 0 939500 -484.23427 -484.23427 -0.0053778872 -0.00060832832 -0.0097967229 -0.0057286103 -484.23427 0 939579 -484.23427 -484.23427 6.8658587e-06 7.6318606e-07 2.32545e-05 -3.4201104e-06 -484.23427 0 Loop time of 10.0723 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.23317395 -484.234269927 -484.234269927 Force two-norm initial, final = 0.709914 2.2821e-08 Force max component initial, final = 0.647069 1.85338e-08 Final line search alpha, max atom move = 1 1.85338e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7297 | 8.7297 | 8.7297 | 0.0 | 86.67 Neigh | 0.51564 | 0.51564 | 0.51564 | 0.0 | 5.12 Comm | 0.2222 | 0.2222 | 0.2222 | 0.0 | 2.21 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.01 Other | | 0.6034 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 57 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 : 939579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939579 -484.19784 -484.19784 98.527667 -130.09121 -17.394304 443.06851 -484.19784 0 939600 -484.19813 -484.19813 24.63666 20.714931 24.459462 28.735589 -484.19813 0 939700 -484.19817 -484.19817 -0.61809028 -0.92990355 -0.3304318 -0.59393549 -484.19817 0 939800 -484.19817 -484.19817 -0.77402234 1.8323723 0.36684552 -4.5212849 -484.19817 0 939900 -484.19817 -484.19817 -0.77650749 -0.7566636 -0.68189017 -0.89096869 -484.19817 0 940000 -484.19817 -484.19817 0.12764355 0.14736721 0.20981916 0.025744278 -484.19817 0 940065 -484.19817 -484.19817 -0.090123879 -0.11603849 -0.03782351 -0.11650963 -484.19817 0 Loop time of 9.53136 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.197841626 -484.198172951 -484.198172951 Force two-norm initial, final = 0.38328 0.000135602 Force max component initial, final = 0.353135 9.28593e-05 Final line search alpha, max atom move = 1 9.28593e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4487 | 8.4487 | 8.4487 | 0.0 | 88.64 Neigh | 0.25917 | 0.25917 | 0.25917 | 0.0 | 2.72 Comm | 0.21822 | 0.21822 | 0.21822 | 0.0 | 2.29 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.01 Other | | 0.6039 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 940065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940065 -484.1952 -484.1952 -9.6915161 -16.36445 -16.3925 3.6824014 -484.1952 0 940100 -484.19522 -484.19522 -2.4768653 10.224426 -8.1880769 -9.4669447 -484.19522 0 940200 -484.19522 -484.19522 2.5621228 1.3141934 0.94395986 5.4282151 -484.19522 0 940300 -484.19522 -484.19522 -1.3336901 -1.4508579 -1.2756004 -1.2746121 -484.19522 0 940400 -484.19522 -484.19522 0.19921284 0.16349688 0.1799059 0.25423575 -484.19522 0 940433 -484.19522 -484.19522 -0.071882553 -0.066388357 -0.052681122 -0.096578179 -484.19522 0 Loop time of 7.17524 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.195199312 -484.195224111 -484.195224111 Force two-norm initial, final = 0.0340266 0.000123693 Force max component initial, final = 0.0130662 7.69805e-05 Final line search alpha, max atom move = 1 7.69805e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2982 | 6.2982 | 6.2982 | 0.0 | 87.78 Neigh | 0.094435 | 0.094435 | 0.094435 | 0.0 | 1.32 Comm | 0.23975 | 0.23975 | 0.23975 | 0.0 | 3.34 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.5419 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 940433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940433 -484.22512 -484.22512 -75.853401 122.05597 5.431743 -355.04791 -484.22512 0 940500 -484.22535 -484.22535 -4.8446737 -0.080711508 -12.405375 -2.0479343 -484.22535 0 940600 -484.22535 -484.22535 4.6931277 6.287511 -0.61356918 8.4054414 -484.22535 0 940700 -484.22535 -484.22535 -0.058007277 0.023912124 -0.082565006 -0.11536895 -484.22535 0 940800 -484.22535 -484.22535 2.7460826e-05 -0.001385993 -0.0014037551 0.0028721305 -484.22535 0 940900 -484.22535 -484.22535 -1.2232452e-09 -1.3509806e-09 4.6606447e-08 -4.8925202e-08 -484.22535 0 941000 -484.22535 -484.22535 5.8698376e-09 6.8772268e-09 5.3736123e-09 5.3586738e-09 -484.22535 0 941023 -484.22535 -484.22535 -1.141727e-08 -4.1800545e-09 -4.171526e-09 -2.590023e-08 -484.22535 0 Loop time of 11.6477 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.225124573 -484.225353412 -484.225353412 Force two-norm initial, final = 0.311848 2.15778e-11 Force max component initial, final = 0.283001 2.06449e-11 Final line search alpha, max atom move = 1 2.06449e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 88.61 Neigh | 0.32946 | 0.32946 | 0.32946 | 0.0 | 2.83 Comm | 0.29214 | 0.29214 | 0.29214 | 0.0 | 2.51 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.01 Other | | 0.704 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 941023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941023 -484.2873 -484.2873 -160.15118 247.09876 12.619521 -740.17181 -484.2873 0 941100 -484.28819 -484.28819 16.287557 -29.46969 27.052969 51.279392 -484.28819 0 941200 -484.28822 -484.28822 -2.8689736 -1.3437876 -5.8838269 -1.3793063 -484.28822 0 941300 -484.28822 -484.28822 -1.0133088 -0.96314798 -2.0616663 -0.015112096 -484.28822 0 941400 -484.28822 -484.28822 -0.087159722 -0.63748393 0.26868227 0.1073225 -484.28822 0 941500 -484.28822 -484.28822 -0.030714726 -0.024682083 -0.036725788 -0.030736306 -484.28822 0 941600 -484.28822 -484.28822 -0.0026697741 -0.0031073701 -0.0020917591 -0.0028101932 -484.28822 0 941700 -484.28822 -484.28822 -1.7663577e-05 -6.7207426e-05 7.0314279e-05 -5.6097585e-05 -484.28822 0 941745 -484.28822 -484.28822 1.2925935e-05 0.00014734538 -0.00012650445 1.7936873e-05 -484.28822 0 Loop time of 14.409 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.287303341 -484.288219994 -484.288219994 Force two-norm initial, final = 0.646568 1.56282e-07 Force max component initial, final = 0.589942 1.17417e-07 Final line search alpha, max atom move = 1 1.17417e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.665 | 12.665 | 12.665 | 0.0 | 87.90 Neigh | 0.70547 | 0.70547 | 0.70547 | 0.0 | 4.90 Comm | 0.30559 | 0.30559 | 0.30559 | 0.0 | 2.12 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.7312 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 70 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 : 941745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941745 -484.3812 -484.3812 -225.74197 360.23978 39.873997 -1077.3397 -484.3812 0 941800 -484.38312 -484.38312 -30.70844 55.71976 -66.498562 -81.346517 -484.38312 0 941900 -484.38323 -484.38323 -16.614577 -7.2589309 -15.603894 -26.980906 -484.38323 0 942000 -484.38324 -484.38324 -0.67456222 -1.5831833 0.25310011 -0.6936035 -484.38324 0 942100 -484.38324 -484.38324 0.091316964 0.11817928 0.16115218 -0.0053805697 -484.38324 0 942200 -484.38324 -484.38324 0.0076140698 0.00084900602 0.016650619 0.0053425844 -484.38324 0 942300 -484.38324 -484.38324 0.00028723005 -0.00071545201 0.0012062565 0.00037088569 -484.38324 0 942400 -484.38324 -484.38324 1.9803673e-06 -5.5134198e-06 8.518338e-06 2.9361837e-06 -484.38324 0 942500 -484.38324 -484.38324 3.0589834e-08 1.0820639e-07 -6.2126275e-09 -1.0224264e-08 -484.38324 0 942510 -484.38324 -484.38324 -9.6777348e-10 -1.082272e-07 1.2563441e-07 -2.031053e-08 -484.38324 0 Loop time of 15.6501 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.381204129 -484.383239108 -484.383239108 Force two-norm initial, final = 0.942927 1.38418e-10 Force max component initial, final = 0.858572 1.0011e-10 Final line search alpha, max atom move = 1 1.0011e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.354 | 13.354 | 13.354 | 0.0 | 85.33 Neigh | 0.79968 | 0.79968 | 0.79968 | 0.0 | 5.11 Comm | 0.57074 | 0.57074 | 0.57074 | 0.0 | 3.65 Output | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.13 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 0.9027 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 100 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 : 942510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942510 -484.50581 -484.50581 -279.49538 466.50736 71.802344 -1376.7958 -484.50581 0 942600 -484.50919 -484.50919 65.79031 1.0324954 53.788445 142.54999 -484.50919 0 942700 -484.50926 -484.50926 -3.8766119 -6.0175148 -4.4313199 -1.181001 -484.50926 0 942800 -484.50926 -484.50926 0.19972162 -0.30033548 -0.81016822 1.7096686 -484.50926 0 942900 -484.50926 -484.50926 -0.091039002 -0.083870307 0.017923706 -0.20717041 -484.50926 0 943000 -484.50926 -484.50926 0.028587358 0.010818086 0.05642637 0.018517619 -484.50926 0 943059 -484.50926 -484.50926 0.010872023 0.013762682 -0.002204009 0.021057395 -484.50926 0 Loop time of 11.5295 on 1 procs for 549 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.50581335 -484.50925984 -484.50925984 Force two-norm initial, final = 1.20906 2.13137e-05 Force max component initial, final = 1.09703 1.67797e-05 Final line search alpha, max atom move = 1 1.67797e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4246 | 9.4246 | 9.4246 | 0.0 | 81.74 Neigh | 0.99733 | 0.99733 | 0.99733 | 0.0 | 8.65 Comm | 0.31186 | 0.31186 | 0.31186 | 0.0 | 2.70 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.042143 | 0.042143 | 0.042143 | 0.0 | 0.37 Other | | 0.7534 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 104 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 : 943059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943059 -484.65907 -484.65907 -334.9051 564.56086 96.276853 -1665.553 -484.65907 0 943100 -484.66376 -484.66376 25.738284 -162.19117 226.92487 12.481151 -484.66376 0 943200 -484.66418 -484.66418 -0.17700977 -6.4600521 -1.227037 7.1560598 -484.66418 0 943300 -484.6642 -484.6642 -0.47921101 3.0677288 -2.1058611 -2.3995007 -484.6642 0 943400 -484.6642 -484.6642 0.81744789 3.2942999 -1.7892589 0.94730273 -484.6642 0 943500 -484.6642 -484.6642 0.093127452 0.0031031534 0.09940011 0.17687909 -484.6642 0 943578 -484.6642 -484.6642 0.0019061888 -0.00049785064 0.0041886086 0.0020278084 -484.6642 0 Loop time of 10.8538 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 = -484.659067679 -484.664196869 -484.664196869 Force two-norm initial, final = 1.46325 6.57125e-06 Force max component initial, final = 1.32682 3.3361e-06 Final line search alpha, max atom move = 1 3.3361e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1647 | 9.1647 | 9.1647 | 0.0 | 84.44 Neigh | 0.77961 | 0.77961 | 0.77961 | 0.0 | 7.18 Comm | 0.22689 | 0.22689 | 0.22689 | 0.0 | 2.09 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.017528 | 0.017528 | 0.017528 | 0.0 | 0.16 Other | | 0.6649 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 94 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 : 943578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943578 -484.83788 -484.83788 -381.28246 622.7148 133.91638 -1900.4786 -484.83788 0 943600 -484.84369 -484.84369 -83.571362 147.49192 -259.75282 -138.45318 -484.84369 0 943700 -484.84478 -484.84478 -0.12865065 1.5362478 -5.4508041 3.5286044 -484.84478 0 943800 -484.8448 -484.8448 -0.63131372 -0.13073619 -0.04989098 -1.713314 -484.8448 0 943900 -484.84481 -484.84481 -0.081732226 0.0058049029 -0.38436584 0.13336426 -484.84481 0 944000 -484.84481 -484.84481 0.0049290254 0.023516736 -0.013037066 0.0043074065 -484.84481 0 944100 -484.84481 -484.84481 0.00083789478 0.00071918173 0.00041763263 0.00137687 -484.84481 0 944200 -484.84481 -484.84481 1.4172286e-05 6.0793754e-06 6.2915004e-06 3.0145984e-05 -484.84481 0 944300 -484.84481 -484.84481 9.0839891e-08 -3.8196716e-09 2.598573e-07 1.6482044e-08 -484.84481 0 944303 -484.84481 -484.84481 1.2253912e-07 7.1658968e-08 1.9492754e-07 1.0103085e-07 -484.84481 0 Loop time of 14.8883 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.837884789 -484.844805068 -484.844805068 Force two-norm initial, final = 1.66683 1.87069e-10 Force max component initial, final = 1.51358 1.55208e-10 Final line search alpha, max atom move = 1 1.55208e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 86.77 Neigh | 0.75221 | 0.75221 | 0.75221 | 0.0 | 5.05 Comm | 0.4073 | 0.4073 | 0.4073 | 0.0 | 2.74 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.01 Other | | 0.8077 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 100 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 : 944303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944303 -485.03833 -485.03833 -426.04109 636.09802 175.97491 -2090.1962 -485.03833 0 944400 -485.04684 -485.04684 -3.4676975 2.1782135 -18.568035 5.9867289 -485.04684 0 944500 -485.0469 -485.0469 0.23439173 0.1215416 -0.065002352 0.64663595 -485.0469 0 944600 -485.0469 -485.0469 0.57337398 0.57427271 0.47314862 0.6727006 -485.0469 0 944700 -485.0469 -485.0469 0.0050881542 0.0085433176 0.0015950236 0.0051261215 -485.0469 0 944800 -485.0469 -485.0469 0.0044345758 0.0025557611 -0.0067568432 0.01750481 -485.0469 0 944900 -485.0469 -485.0469 0.00053064773 0.00061462423 -0.0015956501 0.002572969 -485.0469 0 945000 -485.0469 -485.0469 0.0008325742 -0.0014019717 0.0033985329 0.00050116136 -485.0469 0 945098 -485.0469 -485.0469 -2.4363707e-07 4.7291665e-08 -5.0079102e-07 -2.7741186e-07 -485.0469 0 Loop time of 16.1357 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.038332824 -485.046897151 -485.046897151 Force two-norm initial, final = 1.82438 4.8181e-10 Force max component initial, final = 1.66418 3.98619e-10 Final line search alpha, max atom move = 1 3.98619e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.093 | 14.093 | 14.093 | 0.0 | 87.34 Neigh | 0.72416 | 0.72416 | 0.72416 | 0.0 | 4.49 Comm | 0.32225 | 0.32225 | 0.32225 | 0.0 | 2.00 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.01 Other | | 0.9944 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 945098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945098 -485.25479 -485.25479 -466.30358 603.30794 229.57611 -2231.7948 -485.25479 0 945100 -485.25569 -485.25569 -557.59826 -830.22195 -712.8458 -129.72703 -485.25569 0 945200 -485.26465 -485.26465 -24.77594 -39.784323 -29.212422 -5.3310766 -485.26465 0 945300 -485.26472 -485.26472 1.4243342 4.1121379 -13.174567 13.335431 -485.26472 0 945400 -485.26472 -485.26472 -0.026298764 0.0089957261 -0.093097962 0.005205944 -485.26472 0 945442 -485.26472 -485.26472 0.036803148 0.01840568 0.045700073 0.046303693 -485.26472 0 Loop time of 7.52671 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 = -485.254790181 -485.264719488 -485.264719488 Force two-norm initial, final = 1.93441 5.59679e-05 Force max component initial, final = 1.77635 3.68613e-05 Final line search alpha, max atom move = 1 3.68613e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1251 | 6.1251 | 6.1251 | 0.0 | 81.38 Neigh | 0.74398 | 0.74398 | 0.74398 | 0.0 | 9.88 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 2.03 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.01 Other | | 0.5042 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 102 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 : 945442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945442 -485.47988 -485.47988 -470.4204 540.79206 295.01789 -2247.0711 -485.47988 0 945500 -485.49001 -485.49001 34.199664 44.796642 10.084262 47.718089 -485.49001 0 945600 -485.49035 -485.49035 -18.210233 17.694276 -34.137998 -38.186977 -485.49035 0 945700 -485.49036 -485.49036 2.5563576 5.791321 0.50257638 1.3751754 -485.49036 0 945800 -485.49036 -485.49036 0.037425442 0.29945495 -0.38211276 0.19493413 -485.49036 0 945900 -485.49036 -485.49036 0.001667079 0.0009635232 0.00043997073 0.0035977432 -485.49036 0 Loop time of 9.73677 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 = -485.479879652 -485.490358632 -485.490358632 Force two-norm initial, final = 1.94328 3.03552e-06 Force max component initial, final = 1.7879 2.86317e-06 Final line search alpha, max atom move = 1 2.86317e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0926 | 8.0926 | 8.0926 | 0.0 | 83.11 Neigh | 0.74353 | 0.74353 | 0.74353 | 0.0 | 7.64 Comm | 0.34195 | 0.34195 | 0.34195 | 0.0 | 3.51 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.01 Other | | 0.5575 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 945900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945900 -485.70327 -485.70327 -449.18117 451.7107 376.30862 -2175.5628 -485.70327 0 946000 -485.71338 -485.71338 10.643551 -33.16417 15.78423 49.310594 -485.71338 0 946100 -485.71341 -485.71341 -1.3503956 -3.1460161 -3.2260879 2.3209172 -485.71341 0 946200 -485.71341 -485.71341 -0.15729226 -0.014686213 0.071756373 -0.52894695 -485.71341 0 946300 -485.71341 -485.71341 -0.67481036 0.42680755 -1.3360669 -1.1151718 -485.71341 0 946400 -485.71341 -485.71341 0.26098708 0.070085314 0.46526458 0.24761134 -485.71341 0 946500 -485.71341 -485.71341 -0.069250265 -0.12088531 -0.01989144 -0.066974044 -485.71341 0 946600 -485.71341 -485.71341 -0.0011920278 0.0051113988 -0.0049743146 -0.0037131677 -485.71341 0 946700 -485.71341 -485.71341 2.6385843e-06 6.560879e-05 -5.4578422e-05 -3.1146155e-06 -485.71341 0 946800 -485.71341 -485.71341 -1.0464367e-08 -9.9502556e-08 -8.4245695e-08 1.5235515e-07 -485.71341 0 946900 -485.71341 -485.71341 -2.3709556e-09 -7.9472899e-09 -1.3512011e-08 1.4346434e-08 -485.71341 0 946995 -485.71341 -485.71341 1.9086472e-09 1.9448761e-09 2.5601546e-09 1.2209108e-09 -485.71341 0 Loop time of 21.7672 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.703271614 -485.713407386 -485.713407386 Force two-norm initial, final = 1.88151 4.05648e-12 Force max component initial, final = 1.73042 2.03566e-12 Final line search alpha, max atom move = 1 2.03566e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 89.50 Neigh | 0.54502 | 0.54502 | 0.54502 | 0.0 | 2.50 Comm | 0.46321 | 0.46321 | 0.46321 | 0.0 | 2.13 Output | 0.016694 | 0.016694 | 0.016694 | 0.0 | 0.08 Modify | 0.0023754 | 0.0023754 | 0.0023754 | 0.0 | 0.01 Other | | 1.258 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 946995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946995 -485.91298 -485.91298 -436.3985 260.75139 461.33224 -2031.2791 -485.91298 0 947000 -485.91863 -485.91863 -27.249083 89.258455 83.221299 -254.227 -485.91863 0 947100 -485.92188 -485.92188 24.643613 26.789198 17.241983 29.899659 -485.92188 0 947200 -485.92194 -485.92194 0.24695665 -3.2066946 -0.61971854 4.5672831 -485.92194 0 947300 -485.92194 -485.92194 2.4944885 1.767036 4.4356753 1.2807542 -485.92194 0 947400 -485.92194 -485.92194 -0.0099341201 0.13917982 0.12298727 -0.29196944 -485.92194 0 947500 -485.92194 -485.92194 0.023436356 0.018244936 0.0096744599 0.042389672 -485.92194 0 947600 -485.92194 -485.92194 -0.00034350492 -0.00063581382 -0.0010853032 0.00069060227 -485.92194 0 947700 -485.92194 -485.92194 4.1365188e-08 2.2757798e-06 -1.4325229e-06 -7.1916127e-07 -485.92194 0 947800 -485.92194 -485.92194 1.972938e-09 1.4587191e-09 1.3732648e-09 3.0868301e-09 -485.92194 0 947808 -485.92194 -485.92194 4.3680479e-09 5.4176389e-09 4.8236992e-09 2.8628056e-09 -485.92194 0 Loop time of 16.4493 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 = -485.912982343 -485.921941878 -485.921941878 Force two-norm initial, final = 1.75261 8.39291e-12 Force max component initial, final = 1.61518 4.30595e-12 Final line search alpha, max atom move = 1 4.30595e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.39 | 14.39 | 14.39 | 0.0 | 87.48 Neigh | 0.7285 | 0.7285 | 0.7285 | 0.0 | 4.43 Comm | 0.39694 | 0.39694 | 0.39694 | 0.0 | 2.41 Output | 0.016787 | 0.016787 | 0.016787 | 0.0 | 0.10 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.01 Other | | 0.9157 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947808 -486.09696 -486.09696 -380.67984 54.318419 558.2265 -1754.5844 -486.09696 0 947900 -486.10383 -486.10383 -8.0497219 5.5665391 -47.730232 18.014528 -486.10383 0 948000 -486.10384 -486.10384 0.69257402 0.8137942 0.69169717 0.57223068 -486.10384 0 948100 -486.10385 -486.10385 -0.034222109 -0.11884805 0.56614127 -0.54995955 -486.10385 0 948200 -486.10385 -486.10385 0.032201236 0.088287956 0.058589842 -0.050274089 -486.10385 0 948300 -486.10385 -486.10385 0.0010557201 0.00064777706 0.00010402364 0.0024153596 -486.10385 0 948400 -486.10385 -486.10385 1.1150674e-05 6.1333185e-06 1.3242838e-05 1.4075865e-05 -486.10385 0 948500 -486.10385 -486.10385 6.7384596e-07 6.4731835e-07 2.6180635e-07 1.1124132e-06 -486.10385 0 948595 -486.10385 -486.10385 -4.6898545e-09 1.746398e-08 2.280135e-09 -3.3813678e-08 -486.10385 0 Loop time of 15.6408 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.096959919 -486.103845643 -486.103845643 Force two-norm initial, final = 1.53668 3.11615e-11 Force max component initial, final = 1.39477 2.68857e-11 Final line search alpha, max atom move = 1 2.68857e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 87.91 Neigh | 0.46441 | 0.46441 | 0.46441 | 0.0 | 2.97 Comm | 0.31014 | 0.31014 | 0.31014 | 0.0 | 1.98 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.01 Other | | 1.114 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 948595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948595 -486.24401 -486.24401 -301.33978 -192.86442 657.58806 -1368.743 -486.24401 0 948600 -486.24679 -486.24679 -102.60653 -219.89704 62.390513 -150.31305 -486.24679 0 948700 -486.24833 -486.24833 -104.88169 -109.27734 -22.673026 -182.6947 -486.24833 0 948800 -486.24837 -486.24837 6.2382647 15.813467 5.6593816 -2.7580547 -486.24837 0 948900 -486.24838 -486.24838 -0.25620238 -0.24753765 -0.50121263 -0.019856867 -486.24838 0 949000 -486.24838 -486.24838 -0.052677241 -0.043534831 -0.075567291 -0.038929601 -486.24838 0 949100 -486.24838 -486.24838 -0.0045820419 -0.0054139125 -0.0049518391 -0.0033803741 -486.24838 0 949200 -486.24838 -486.24838 -5.3169627e-05 -0.0001833349 3.3580858e-05 -9.7548404e-06 -486.24838 0 949300 -486.24838 -486.24838 -5.6909167e-09 -3.5477861e-08 4.6380953e-08 -2.7975842e-08 -486.24838 0 949400 -486.24838 -486.24838 7.8291379e-08 2.0493288e-07 1.5343325e-08 1.4597933e-08 -486.24838 0 949500 -486.24838 -486.24838 3.0431443e-09 6.8458303e-09 3.7489628e-09 -1.4653602e-09 -486.24838 0 Loop time of 18.2595 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.244008511 -486.248375927 -486.248375927 Force two-norm initial, final = 1.27194 7.82245e-12 Force max component initial, final = 1.08779 5.43986e-12 Final line search alpha, max atom move = 1 5.43986e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.571 | 15.571 | 15.571 | 0.0 | 85.28 Neigh | 0.9102 | 0.9102 | 0.9102 | 0.0 | 4.98 Comm | 0.53121 | 0.53121 | 0.53121 | 0.0 | 2.91 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.01 Other | | 1.245 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 95 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 : 949500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949500 -486.34583 -486.34583 -211.52002 -422.8739 740.97107 -952.65722 -486.34583 0 949600 -486.34799 -486.34799 -48.68071 -92.821983 -26.740461 -26.479687 -486.34799 0 949700 -486.34803 -486.34803 3.1659689 3.1227784 3.6372385 2.7378898 -486.34803 0 949800 -486.34803 -486.34803 0.67761329 1.4835547 -1.2894485 1.8387336 -486.34803 0 949900 -486.34803 -486.34803 -0.13493896 -0.11912891 -0.15292008 -0.13276789 -486.34803 0 950000 -486.34803 -486.34803 -0.0015754224 0.010133872 -0.0032983124 -0.011561827 -486.34803 0 950100 -486.34803 -486.34803 -0.00029350972 0.00070824829 -0.00056047653 -0.0010283009 -486.34803 0 950200 -486.34803 -486.34803 -8.61835e-06 -3.7845652e-06 -2.0753452e-05 -1.317033e-06 -486.34803 0 950300 -486.34803 -486.34803 1.0462727e-07 1.4451953e-07 8.1638621e-08 8.7723645e-08 -486.34803 0 950306 -486.34803 -486.34803 1.4585487e-08 -1.7054389e-08 7.5263134e-09 5.3284538e-08 -486.34803 0 Loop time of 16.6597 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.345834104 -486.348034033 -486.348034033 Force two-norm initial, final = 1.04839 5.42964e-11 Force max component initial, final = 0.75698 4.23457e-11 Final line search alpha, max atom move = 1 4.23457e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 85.35 Neigh | 1.0701 | 1.0701 | 1.0701 | 0.0 | 6.42 Comm | 0.33053 | 0.33053 | 0.33053 | 0.0 | 1.98 Output | 0.016745 | 0.016745 | 0.016745 | 0.0 | 0.10 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.13 Other | | 1.001 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 122 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 : 950306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950306 -486.39952 -486.39952 -87.535881 -597.05163 813.89961 -479.45562 -486.39952 0 950400 -486.40025 -486.40025 6.8744686 2.3027961 11.295699 7.0249104 -486.40025 0 950500 -486.40026 -486.40026 0.91333694 3.0234946 -1.0689293 0.78544551 -486.40026 0 950600 -486.40026 -486.40026 1.1984964 -0.53532585 2.3617379 1.7690772 -486.40026 0 950700 -486.40026 -486.40026 -0.25822343 -0.50505593 -0.053069497 -0.21654488 -486.40026 0 950800 -486.40026 -486.40026 0.0054640716 -0.013895619 0.010282656 0.020005178 -486.40026 0 950900 -486.40026 -486.40026 0.001609541 -3.1037288e-05 -0.00045202926 0.0053116897 -486.40026 0 951000 -486.40026 -486.40026 1.0475135e-05 8.8605618e-06 7.5465774e-06 1.5018267e-05 -486.40026 0 951090 -486.40026 -486.40026 -1.1480352e-07 -3.2119563e-08 -6.1541571e-08 -2.5074942e-07 -486.40026 0 Loop time of 15.4635 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.399524627 -486.400258872 -486.400258872 Force two-norm initial, final = 0.898291 2.10011e-10 Force max component initial, final = 0.646646 1.99238e-10 Final line search alpha, max atom move = 1 1.99238e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.594 | 13.594 | 13.594 | 0.0 | 87.91 Neigh | 0.35978 | 0.35978 | 0.35978 | 0.0 | 2.33 Comm | 0.45907 | 0.45907 | 0.45907 | 0.0 | 2.97 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.01 Other | | 1.048 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 951090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951090 -486.40764 -486.40764 -15.943657 -827.35536 847.51953 -67.99514 -486.40764 0 951100 -486.40789 -486.40789 -6.362767 10.57749 -16.745181 -12.92061 -486.40789 0 951200 -486.40791 -486.40791 -1.212962 -5.8154783 0.38583188 1.7907604 -486.40791 0 951300 -486.40791 -486.40791 0.077419874 0.24851736 0.094032583 -0.11029032 -486.40791 0 951372 -486.40791 -486.40791 0.053225979 0.038082349 0.19006693 -0.068471346 -486.40791 0 Loop time of 5.64546 on 1 procs for 282 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.40763812 -486.407907249 -486.407907249 Force two-norm initial, final = 0.943191 0.000213727 Force max component initial, final = 0.673324 0.000150947 Final line search alpha, max atom move = 1 0.000150947 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9268 | 4.9268 | 4.9268 | 0.0 | 87.27 Neigh | 0.12985 | 0.12985 | 0.12985 | 0.0 | 2.30 Comm | 0.17152 | 0.17152 | 0.17152 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.4165 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 951372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951372 -486.37842 -486.37842 41.000389 -950.99241 803.31669 270.67689 -486.37842 0 951400 -486.37883 -486.37883 -0.96642869 -9.6889999 25.823494 -19.03378 -486.37883 0 951500 -486.37885 -486.37885 -0.057104963 -3.7807486 1.8416912 1.7677425 -486.37885 0 951600 -486.37885 -486.37885 0.70544957 0.59799936 0.66463125 0.85371811 -486.37885 0 951700 -486.37885 -486.37885 0.28438282 0.22797232 0.39179963 0.23337652 -486.37885 0 951800 -486.37885 -486.37885 0.19071971 0.17452786 0.084237643 0.31339362 -486.37885 0 951838 -486.37885 -486.37885 -0.025798875 -0.022180884 -0.021654758 -0.033560982 -486.37885 0 Loop time of 9.31346 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 = -486.378415182 -486.378852389 -486.378852389 Force two-norm initial, final = 1.01519 4.78644e-05 Force max component initial, final = 0.755523 2.66614e-05 Final line search alpha, max atom move = 1 2.66614e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2048 | 8.2048 | 8.2048 | 0.0 | 88.10 Neigh | 0.30403 | 0.30403 | 0.30403 | 0.0 | 3.26 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 2.19 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.01 Other | | 0.5989 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 951838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951838 -486.32322 -486.32322 100.1306 -988.6776 770.61634 518.45307 -486.32322 0 951900 -486.32406 -486.32406 1.7966539 4.8964692 -0.42586507 0.91935753 -486.32406 0 952000 -486.32408 -486.32408 -0.34537558 -0.76316779 1.0337948 -1.3067537 -486.32408 0 952100 -486.32408 -486.32408 0.27269829 -0.80640813 2.6204022 -0.99589925 -486.32408 0 952200 -486.32408 -486.32408 -0.10391743 -0.08886985 -0.093343876 -0.12953857 -486.32408 0 952300 -486.32408 -486.32408 1.619218e-05 -8.0393023e-05 3.8227213e-05 9.0742351e-05 -486.32408 0 952377 -486.32408 -486.32408 1.6518249e-07 -2.8213637e-07 -6.4016286e-07 1.4178467e-06 -486.32408 0 Loop time of 10.8333 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.32321614 -486.324077171 -486.324077171 Force two-norm initial, final = 1.08731 1.40521e-09 Force max component initial, final = 0.785481 1.12635e-09 Final line search alpha, max atom move = 1 1.12635e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5402 | 9.5402 | 9.5402 | 0.0 | 88.06 Neigh | 0.34966 | 0.34966 | 0.34966 | 0.0 | 3.23 Comm | 0.34684 | 0.34684 | 0.34684 | 0.0 | 3.20 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.5952 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 952377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952377 -486.25405 -486.25405 168.01709 -921.6067 739.86829 685.78968 -486.25405 0 952400 -486.25514 -486.25514 -8.0455929 -2.9836837 -6.1585246 -14.994571 -486.25514 0 952500 -486.25525 -486.25525 -12.341538 -1.2712517 -14.732283 -21.02108 -486.25525 0 952600 -486.25525 -486.25525 0.22907608 -0.17222796 0.087381667 0.77207454 -486.25525 0 952700 -486.25525 -486.25525 -0.0031403668 0.28249223 0.022786501 -0.31469983 -486.25525 0 952800 -486.25525 -486.25525 0.0046901354 0.064657732 -0.0024047684 -0.048182558 -486.25525 0 952900 -486.25525 -486.25525 4.3187182e-05 -0.00021918732 5.9774613e-05 0.00028897425 -486.25525 0 953000 -486.25525 -486.25525 -0.00010313719 -0.00026543672 0.00021312894 -0.00025710379 -486.25525 0 953100 -486.25525 -486.25525 4.6519108e-07 2.1211656e-05 -3.95555e-06 -1.5860533e-05 -486.25525 0 953172 -486.25525 -486.25525 -1.8793085e-08 -5.1684268e-09 -3.6064277e-08 -1.514655e-08 -486.25525 0 Loop time of 15.7796 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.254046913 -486.255254317 -486.255254317 Force two-norm initial, final = 1.10082 3.33372e-11 Force max component initial, final = 0.732235 2.86486e-11 Final line search alpha, max atom move = 1 2.86486e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.139 | 14.139 | 14.139 | 0.0 | 89.60 Neigh | 0.31886 | 0.31886 | 0.31886 | 0.0 | 2.02 Comm | 0.26534 | 0.26534 | 0.26534 | 0.0 | 1.68 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 1.054 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 953172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953172 -486.18211 -486.18211 155.30377 -853.86297 625.00649 694.7678 -486.18211 0 953200 -486.18322 -486.18322 -27.945659 30.411625 -98.180987 -16.067616 -486.18322 0 953300 -486.18332 -486.18332 5.5966825 28.346065 1.6559466 -13.211964 -486.18332 0 953400 -486.18332 -486.18332 -1.4997402 -0.03312685 -3.7048482 -0.76124545 -486.18332 0 953500 -486.18332 -486.18332 0.0089658598 -0.0552313 0.0075642293 0.07456465 -486.18332 0 953600 -486.18332 -486.18332 0.00080299357 0.0013834972 0.00022016058 0.00080532291 -486.18332 0 953661 -486.18332 -486.18332 -3.8957898e-05 -4.3485068e-05 -6.0265521e-05 -1.3123105e-05 -486.18332 0 Loop time of 9.80046 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 = -486.182111399 -486.183320212 -486.183320212 Force two-norm initial, final = 1.02344 9.05339e-08 Force max component initial, final = 0.678473 4.78799e-08 Final line search alpha, max atom move = 1 4.78799e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6065 | 8.6065 | 8.6065 | 0.0 | 87.82 Neigh | 0.46209 | 0.46209 | 0.46209 | 0.0 | 4.71 Comm | 0.26064 | 0.26064 | 0.26064 | 0.0 | 2.66 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.4698 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 953661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953661 -486.11654 -486.11654 163.14803 -688.86109 500.85991 677.44527 -486.11654 0 953700 -486.11751 -486.11751 -58.848757 -30.007919 -119.95894 -26.57941 -486.11751 0 953800 -486.11755 -486.11755 -1.6788229 -7.6331291 5.3299572 -2.7332967 -486.11755 0 953900 -486.11755 -486.11755 -0.11843538 -0.20528822 -0.12773606 -0.022281849 -486.11755 0 954000 -486.11755 -486.11755 -0.0494176 -0.022329576 -0.046893669 -0.079029555 -486.11755 0 954100 -486.11755 -486.11755 -0.0021792712 -0.0023999752 -0.015118952 0.010981114 -486.11755 0 954131 -486.11755 -486.11755 0.00038443576 -0.0026188063 0.0030126348 0.00075947885 -486.11755 0 Loop time of 9.40687 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.116536542 -486.117551416 -486.117551416 Force two-norm initial, final = 0.882075 3.24862e-06 Force max component initial, final = 0.547411 2.39384e-06 Final line search alpha, max atom move = 1 2.39384e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2692 | 8.2692 | 8.2692 | 0.0 | 87.91 Neigh | 0.26604 | 0.26604 | 0.26604 | 0.0 | 2.83 Comm | 0.28698 | 0.28698 | 0.28698 | 0.0 | 3.05 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.23 Other | | 0.563 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 954131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954131 -486.0644 -486.0644 138.97226 -514.62873 399.3676 532.17792 -486.0644 0 954200 -486.06503 -486.06503 5.5235489 26.514071 2.842308 -12.785732 -486.06503 0 954300 -486.06503 -486.06503 -0.074771018 0.084094414 0.47779353 -0.786201 -486.06503 0 954400 -486.06503 -486.06503 0.38941496 0.28002733 0.24506226 0.6431553 -486.06503 0 954500 -486.06503 -486.06503 -0.29944888 -0.30560893 -0.34973701 -0.24300071 -486.06503 0 954600 -486.06503 -486.06503 3.7542206e-05 -0.0007770332 0.00011517029 0.00077448953 -486.06503 0 954656 -486.06503 -486.06503 0.0003204826 0.00031662986 0.0002604497 0.00038436824 -486.06503 0 Loop time of 10.2843 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.064396222 -486.065033778 -486.065033778 Force two-norm initial, final = 0.682822 4.53718e-07 Force max component initial, final = 0.42294 3.05454e-07 Final line search alpha, max atom move = 1 3.05454e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0437 | 9.0437 | 9.0437 | 0.0 | 87.94 Neigh | 0.23629 | 0.23629 | 0.23629 | 0.0 | 2.30 Comm | 0.25279 | 0.25279 | 0.25279 | 0.0 | 2.46 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.7501 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 954656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954656 -486.03027 -486.03027 68.002296 -337.76817 215.36713 326.40793 -486.03027 0 954700 -486.03052 -486.03052 -1.8058911 4.059371 -11.65298 2.175936 -486.03052 0 954800 -486.03053 -486.03053 -0.29335969 3.0640582 -2.4639476 -1.4801897 -486.03053 0 954900 -486.03053 -486.03053 0.41952084 0.6689291 0.33622205 0.25341135 -486.03053 0 955000 -486.03053 -486.03053 0.13287606 0.18682762 0.075307227 0.13649333 -486.03053 0 955100 -486.03053 -486.03053 -0.025311266 -0.026179327 -0.018320175 -0.031434297 -486.03053 0 955103 -486.03053 -486.03053 -0.0076459602 0.0053378026 2.865982e-05 -0.028304343 -486.03053 0 Loop time of 8.91595 on 1 procs for 447 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.030268652 -486.030526839 -486.030526839 Force two-norm initial, final = 0.420455 2.89058e-05 Force max component initial, final = 0.268457 2.24953e-05 Final line search alpha, max atom move = 1 2.24953e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8853 | 7.8853 | 7.8853 | 0.0 | 88.44 Neigh | 0.32446 | 0.32446 | 0.32446 | 0.0 | 3.64 Comm | 0.27701 | 0.27701 | 0.27701 | 0.0 | 3.11 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.428 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 955103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955103 -486.01689 -486.01689 15.414822 -133.39423 63.037524 116.60118 -486.01689 0 955200 -486.01693 -486.01693 -0.03498181 -0.28494336 0.69091348 -0.51091555 -486.01693 0 955300 -486.01693 -486.01693 -0.10404177 -1.0044901 0.60296502 0.089399756 -486.01693 0 955400 -486.01693 -486.01693 -0.087507415 0.095016931 -0.20222076 -0.15531842 -486.01693 0 955500 -486.01693 -486.01693 -0.0092027541 -0.0087885164 -0.010475981 -0.0083437646 -486.01693 0 955600 -486.01693 -486.01693 -4.2954281e-06 -1.2393181e-05 7.844942e-07 -1.2775974e-06 -486.01693 0 Loop time of 9.66119 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.016886447 -486.016929666 -486.016929666 Force two-norm initial, final = 0.154013 1.83686e-08 Force max component initial, final = 0.106026 9.85101e-09 Final line search alpha, max atom move = 1 9.85101e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7797 | 8.7797 | 8.7797 | 0.0 | 90.88 Neigh | 0.080661 | 0.080661 | 0.080661 | 0.0 | 0.83 Comm | 0.18066 | 0.18066 | 0.18066 | 0.0 | 1.87 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.6189 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955600 -486.02538 -486.02538 -23.32962 95.827492 -75.659023 -90.157329 -486.02538 0 955700 -486.0254 -486.0254 -3.4751142 -4.8813592 -6.6555563 1.1115728 -486.0254 0 955800 -486.0254 -486.0254 0.062464822 -0.19143985 -0.063992269 0.44282658 -486.0254 0 955900 -486.0254 -486.0254 0.0068703527 0.016874484 -0.00077095621 0.00450753 -486.0254 0 956000 -486.0254 -486.0254 -5.866541e-08 1.0277131e-06 -2.0155124e-06 8.1180307e-07 -486.0254 0 956032 -486.0254 -486.0254 -4.6218312e-08 -3.1955468e-08 -7.8830791e-08 -2.7868677e-08 -486.0254 0 Loop time of 8.45749 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.025376365 -486.025401181 -486.025401181 Force two-norm initial, final = 0.12395 2.06183e-10 Force max component initial, final = 0.0761675 6.26586e-11 Final line search alpha, max atom move = 1 6.26586e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7675 | 7.7675 | 7.7675 | 0.0 | 91.84 Neigh | 0.19404 | 0.19404 | 0.19404 | 0.0 | 2.29 Comm | 0.17138 | 0.17138 | 0.17138 | 0.0 | 2.03 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.3234 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 956032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956032 -486.05492 -486.05492 -51.659948 319.48516 -193.33022 -281.13479 -486.05492 0 956100 -486.05512 -486.05512 -10.182313 0.18680668 16.008608 -46.742353 -486.05512 0 956200 -486.05512 -486.05512 0.75569422 2.118518 0.56511189 -0.41654723 -486.05512 0 956300 -486.05512 -486.05512 -0.0083227663 -0.046076344 -0.010624631 0.031732676 -486.05512 0 956400 -486.05512 -486.05512 3.004539e-05 9.6046711e-05 0.0016998267 -0.0017057372 -486.05512 0 956500 -486.05512 -486.05512 -1.3044802e-07 8.3443546e-07 -1.2550432e-06 2.9263663e-08 -486.05512 0 956600 -486.05512 -486.05512 2.4573749e-09 -2.6147586e-08 -1.5545343e-08 4.9065053e-08 -486.05512 0 956700 -486.05512 -486.05512 8.0999518e-09 4.4536511e-09 1.3497715e-08 6.3484895e-09 -486.05512 0 956706 -486.05512 -486.05512 4.6581905e-09 1.1825815e-08 -1.0255284e-08 1.240404e-08 -486.05512 0 Loop time of 13.1306 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.054917662 -486.055122367 -486.055122367 Force two-norm initial, final = 0.380039 1.85008e-11 Force max component initial, final = 0.253936 9.8595e-12 Final line search alpha, max atom move = 1 9.8595e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 87.76 Neigh | 0.27437 | 0.27437 | 0.27437 | 0.0 | 2.09 Comm | 0.18743 | 0.18743 | 0.18743 | 0.0 | 1.43 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0014856 | 0.0014856 | 0.0014856 | 0.0 | 0.01 Other | | 1.143 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 956706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956706 -486.1032 -486.1032 -103.63354 503.82193 -362.82989 -451.89266 -486.1032 0 956800 -486.10373 -486.10373 -2.6214675 -2.882364 -6.9690008 1.9869625 -486.10373 0 956900 -486.10373 -486.10373 0.39875223 -0.15232349 0.64570982 0.70287035 -486.10373 0 957000 -486.10373 -486.10373 0.0097248622 -0.096396784 0.31575452 -0.19018315 -486.10373 0 957100 -486.10373 -486.10373 0.10131115 0.15854053 0.2052202 -0.059827291 -486.10373 0 957200 -486.10373 -486.10373 0.0025900671 0.0048989733 0.0017461563 0.0011250717 -486.10373 0 957300 -486.10373 -486.10373 0.0030489872 -0.0091289401 0.0071580175 0.011117884 -486.10373 0 957400 -486.10373 -486.10373 0.00062771201 0.001529614 0.0022212878 -0.0018677657 -486.10373 0 957500 -486.10373 -486.10373 1.5376944e-07 5.9388649e-08 3.2896841e-07 7.2951246e-08 -486.10373 0 957572 -486.10373 -486.10373 -7.3874886e-08 -4.8709907e-08 1.3327549e-07 -3.0619024e-07 -486.10373 0 Loop time of 16.9373 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.103202715 -486.103732366 -486.103732366 Force two-norm initial, final = 0.623559 2.70409e-10 Force max component initial, final = 0.40044 2.43375e-10 Final line search alpha, max atom move = 1 2.43375e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 87.68 Neigh | 0.35565 | 0.35565 | 0.35565 | 0.0 | 2.10 Comm | 0.46581 | 0.46581 | 0.46581 | 0.0 | 2.75 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 0.01 Other | | 1.262 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 45 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 : 957572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957572 -486.16606 -486.16606 -146.91486 635.79822 -466.74997 -609.79284 -486.16606 0 957600 -486.1669 -486.1669 7.1946005 17.663798 7.7045583 -3.7845544 -486.1669 0 957700 -486.16696 -486.16696 -2.1090819 -3.7669523 4.4790446 -7.0393381 -486.16696 0 957800 -486.16696 -486.16696 -0.096842827 1.0606358 1.8588404 -3.2100046 -486.16696 0 957900 -486.16696 -486.16696 0.67953275 1.1150949 0.95913006 -0.035626663 -486.16696 0 958000 -486.16696 -486.16696 0.0032074382 -0.029800098 0.012705398 0.026717015 -486.16696 0 958100 -486.16696 -486.16696 0.0010057832 0.00087375281 0.0011615191 0.00098207779 -486.16696 0 958179 -486.16696 -486.16696 -0.00052379436 -0.00080145968 -0.00028044395 -0.00048947944 -486.16696 0 Loop time of 12.1214 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.166058513 -486.166963853 -486.166963853 Force two-norm initial, final = 0.809116 7.80438e-07 Force max component initial, final = 0.505304 6.36762e-07 Final line search alpha, max atom move = 1 6.36762e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.637 | 10.637 | 10.637 | 0.0 | 87.75 Neigh | 0.45801 | 0.45801 | 0.45801 | 0.0 | 3.78 Comm | 0.41016 | 0.41016 | 0.41016 | 0.0 | 3.38 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.01 Other | | 0.6149 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 958179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958179 -486.23678 -486.23678 -142.64713 808.8662 -586.36112 -650.44648 -486.23678 0 958200 -486.23779 -486.23779 54.904027 119.36114 51.883064 -6.5321222 -486.23779 0 958300 -486.23792 -486.23792 2.892536 7.2774294 -1.3281286 2.7283071 -486.23792 0 958400 -486.23792 -486.23792 -0.73747029 0.88286488 -1.2274654 -1.8678104 -486.23792 0 958500 -486.23792 -486.23792 0.0051164729 -0.012869824 0.043441543 -0.0152223 -486.23792 0 958600 -486.23792 -486.23792 8.25076e-05 0.00040063049 -0.00030425054 0.00015114285 -486.23792 0 958700 -486.23792 -486.23792 -1.0624386e-07 7.5920394e-06 -1.134615e-05 3.4353787e-06 -486.23792 0 958800 -486.23792 -486.23792 2.9980214e-08 3.0082586e-08 3.8763563e-08 2.1094492e-08 -486.23792 0 958841 -486.23792 -486.23792 -1.1760083e-08 -1.3037275e-08 -2.3298788e-08 1.0558134e-09 -486.23792 0 Loop time of 13.1989 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.236784762 -486.237918173 -486.237918173 Force two-norm initial, final = 0.964564 2.4538e-11 Force max component initial, final = 0.642797 1.85178e-11 Final line search alpha, max atom move = 1 1.85178e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 85.89 Neigh | 0.55569 | 0.55569 | 0.55569 | 0.0 | 4.21 Comm | 0.4105 | 0.4105 | 0.4105 | 0.0 | 3.11 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.01 Other | | 0.895 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 958841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958841 -486.30618 -486.30618 -171.0905 871.87751 -693.74388 -691.40514 -486.30618 0 958900 -486.30737 -486.30737 -9.8116955 22.860265 -52.570918 0.27556614 -486.30737 0 959000 -486.30738 -486.30738 0.59160514 1.6514931 1.1756112 -1.0522889 -486.30738 0 959100 -486.30738 -486.30738 0.28026528 0.57768046 -0.26809235 0.53120774 -486.30738 0 959200 -486.30738 -486.30738 0.067194311 0.060899404 0.062397016 0.078286514 -486.30738 0 959300 -486.30738 -486.30738 -0.00030958195 -0.00052767428 0.00059809774 -0.0009991693 -486.30738 0 959400 -486.30738 -486.30738 4.1555275e-07 -3.9182836e-07 -7.3111923e-07 2.3696058e-06 -486.30738 0 959468 -486.30738 -486.30738 -5.804879e-07 -1.0171841e-06 2.5345433e-08 -7.49625e-07 -486.30738 0 Loop time of 12.3154 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.3061788 -486.307384751 -486.307384751 Force two-norm initial, final = 1.05728 1.00663e-09 Force max component initial, final = 0.692814 8.07919e-10 Final line search alpha, max atom move = 1 8.07919e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 88.37 Neigh | 0.33523 | 0.33523 | 0.33523 | 0.0 | 2.72 Comm | 0.27104 | 0.27104 | 0.27104 | 0.0 | 2.20 Output | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.17 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.18 Other | | 0.7831 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 959468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959468 -486.36389 -486.36389 -133.72664 930.32055 -774.05414 -557.44634 -486.36389 0 959500 -486.36476 -486.36476 16.689278 -15.880769 8.8206777 57.127925 -486.36476 0 959600 -486.36482 -486.36482 -0.49131107 -2.3986898 0.43884263 0.48591398 -486.36482 0 959700 -486.36482 -486.36482 2.9255713 4.2026576 3.6364571 0.93759934 -486.36482 0 959800 -486.36482 -486.36482 -0.15442283 -0.037754251 -0.27995551 -0.14555874 -486.36482 0 959900 -486.36482 -486.36482 0.0072179524 0.0030126177 0.0058319619 0.012809278 -486.36482 0 960000 -486.36482 -486.36482 4.2114216e-05 0.00014153631 1.3902751e-05 -2.9096416e-05 -486.36482 0 960051 -486.36482 -486.36482 -3.6378173e-05 -6.4906261e-05 3.6746006e-05 -8.0974264e-05 -486.36482 0 Loop time of 11.6758 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.363890409 -486.364818016 -486.364818016 Force two-norm initial, final = 1.06907 8.77418e-08 Force max component initial, final = 0.739184 6.43428e-08 Final line search alpha, max atom move = 1 6.43428e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.032 | 10.032 | 10.032 | 0.0 | 85.92 Neigh | 0.45826 | 0.45826 | 0.45826 | 0.0 | 3.92 Comm | 0.48558 | 0.48558 | 0.48558 | 0.0 | 4.16 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.01 Other | | 0.6982 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 960051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960051 -486.3981 -486.3981 -64.778247 929.20682 -790.22487 -333.31669 -486.3981 0 960100 -486.39859 -486.39859 0.49816574 -21.832069 29.13792 -5.8113542 -486.39859 0 960200 -486.3986 -486.3986 -1.3376777 0.29566191 -4.883973 0.57527787 -486.3986 0 960300 -486.3986 -486.3986 0.67005197 1.3497291 1.2611868 -0.60076003 -486.3986 0 960400 -486.3986 -486.3986 0.040674738 -0.015611478 -0.18067294 0.31830863 -486.3986 0 960500 -486.3986 -486.3986 -0.0011471737 -0.0047093107 0.0043727344 -0.0031049448 -486.3986 0 960600 -486.3986 -486.3986 -1.9335924e-07 -5.0457452e-07 6.6605209e-07 -7.4155529e-07 -486.3986 0 960658 -486.3986 -486.3986 -1.3926906e-08 -1.4165776e-07 1.0633196e-07 -6.4549178e-09 -486.3986 0 Loop time of 11.9288 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.398102419 -486.398603865 -486.398603865 Force two-norm initial, final = 1.0086 3.56028e-10 Force max component initial, final = 0.738244 1.12498e-10 Final line search alpha, max atom move = 1 1.12498e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 87.18 Neigh | 0.29877 | 0.29877 | 0.29877 | 0.0 | 2.50 Comm | 0.29321 | 0.29321 | 0.29321 | 0.0 | 2.46 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.01 Other | | 0.9358 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 960658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960658 -486.3972 -486.3972 15.533472 850.84719 -836.12453 31.877759 -486.3972 0 960700 -486.39746 -486.39746 13.616223 2.5903004 7.1533422 31.105027 -486.39746 0 960800 -486.39747 -486.39747 1.6702831 -1.3541243 2.9787175 3.386256 -486.39747 0 960900 -486.39747 -486.39747 0.35314026 -0.39860663 0.5052015 0.95282591 -486.39747 0 961000 -486.39747 -486.39747 -1.1667868 -1.2131204 -1.2038743 -1.0833657 -486.39747 0 961100 -486.39747 -486.39747 0.01287334 -0.46925273 0.15191278 0.35595997 -486.39747 0 961200 -486.39747 -486.39747 -0.015153789 -0.059168686 0.064884714 -0.051177396 -486.39747 0 961300 -486.39747 -486.39747 -0.0037477145 0.00088417195 0.045297078 -0.057424393 -486.39747 0 961339 -486.39747 -486.39747 0.00055473657 -0.0018816332 -0.010327031 0.013872874 -486.39747 0 Loop time of 13.0911 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.397204186 -486.397469628 -486.397469628 Force two-norm initial, final = 0.948549 1.42071e-05 Force max component initial, final = 0.675964 1.10215e-05 Final line search alpha, max atom move = 1 1.10215e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.68 | 11.68 | 11.68 | 0.0 | 89.22 Neigh | 0.033993 | 0.033993 | 0.033993 | 0.0 | 0.26 Comm | 0.35804 | 0.35804 | 0.35804 | 0.0 | 2.73 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.16 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.17 Other | | 0.9759 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 961339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961339 -486.35219 -486.35219 94.065964 654.18441 -816.17683 444.19031 -486.35219 0 961400 -486.35281 -486.35281 18.746884 4.546267 17.952236 33.74215 -486.35281 0 961500 -486.35283 -486.35283 -3.0838709 1.3850566 -10.008369 -0.62830023 -486.35283 0 961600 -486.35283 -486.35283 0.80195865 -1.3268621 1.8690743 1.8636638 -486.35283 0 961700 -486.35283 -486.35283 0.19958118 0.13729149 0.52981362 -0.068361593 -486.35283 0 961800 -486.35283 -486.35283 0.0031812123 0.0035614879 0.029892893 -0.023910744 -486.35283 0 961900 -486.35283 -486.35283 0.031274706 0.044091024 -0.015558395 0.06529149 -486.35283 0 961954 -486.35283 -486.35283 0.00026050524 0.00026617501 -0.0008292095 0.0013445502 -486.35283 0 Loop time of 12.171 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.352193069 -486.352830585 -486.352830585 Force two-norm initial, final = 0.911107 2.26152e-06 Force max component initial, final = 0.648425 1.06813e-06 Final line search alpha, max atom move = 1 1.06813e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.826 | 10.826 | 10.826 | 0.0 | 88.95 Neigh | 0.21487 | 0.21487 | 0.21487 | 0.0 | 1.77 Comm | 0.37788 | 0.37788 | 0.37788 | 0.0 | 3.10 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.7505 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 961954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961954 -486.259 -486.259 218.22778 477.51026 -757.03545 934.20852 -486.259 0 962000 -486.26089 -486.26089 30.747942 -14.304946 31.535895 75.012877 -486.26089 0 962100 -486.26098 -486.26098 2.4888483 3.6625076 3.9343589 -0.13032168 -486.26098 0 962200 -486.26098 -486.26098 -0.48240951 -0.29293021 -1.1749394 0.020641063 -486.26098 0 962300 -486.26098 -486.26098 -0.22604571 -0.49806641 -0.24837963 0.068308921 -486.26098 0 962400 -486.26098 -486.26098 0.32875066 0.13840284 0.30054889 0.54730025 -486.26098 0 962500 -486.26098 -486.26098 0.035328748 -0.0060482743 -0.12223773 0.23427224 -486.26098 0 962600 -486.26098 -486.26098 0.045218496 -0.029866749 0.20862139 -0.043099157 -486.26098 0 962700 -486.26098 -486.26098 0.0044607053 0.062429354 -0.02799048 -0.021056758 -486.26098 0 962800 -486.26098 -486.26098 1.0708177e-05 8.9395473e-05 0.00019488665 -0.00025215759 -486.26098 0 962900 -486.26098 -486.26098 2.6082352e-07 -4.8461543e-06 3.993631e-06 1.6349939e-06 -486.26098 0 963000 -486.26098 -486.26098 -5.3410213e-09 -8.6779532e-09 -1.4108657e-08 6.763546e-09 -486.26098 0 963017 -486.26098 -486.26098 1.9083923e-09 -2.6505336e-08 -1.4362565e-07 1.7585617e-07 -486.26098 0 Loop time of 20.5998 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.258995545 -486.260980737 -486.260980737 Force two-norm initial, final = 1.05766 1.82569e-10 Force max component initial, final = 0.742236 1.39701e-10 Final line search alpha, max atom move = 1 1.39701e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 90.13 Neigh | 0.33822 | 0.33822 | 0.33822 | 0.0 | 1.64 Comm | 0.36387 | 0.36387 | 0.36387 | 0.0 | 1.77 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.022768 | 0.022768 | 0.022768 | 0.0 | 0.11 Other | | 1.309 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963017 -486.11938 -486.11938 312.8375 251.0945 -697.39435 1384.8123 -486.11938 0 963100 -486.12351 -486.12351 18.833147 5.9951865 -11.47308 61.977335 -486.12351 0 963200 -486.12357 -486.12357 0.27687548 3.6037931 -0.96626376 -1.8069029 -486.12357 0 963300 -486.12357 -486.12357 -0.01877881 -1.9152247 -1.8857345 3.7446227 -486.12357 0 963400 -486.12357 -486.12357 0.0084537175 -0.20142274 0.20009714 0.026686749 -486.12357 0 963500 -486.12357 -486.12357 -0.023272035 0.008463426 -0.05517733 -0.0231022 -486.12357 0 963600 -486.12357 -486.12357 -7.2070743e-05 -0.000160111 4.6598087e-05 -0.00010269931 -486.12357 0 963700 -486.12357 -486.12357 -1.9536002e-07 -3.5553237e-06 2.7612772e-06 2.0796637e-07 -486.12357 0 963800 -486.12357 -486.12357 -1.387024e-07 -2.0724567e-07 -1.2507776e-07 -8.3783766e-08 -486.12357 0 963900 -486.12357 -486.12357 3.6422252e-09 -6.5745559e-09 -3.0744919e-09 2.0575723e-08 -486.12357 0 963971 -486.12357 -486.12357 -2.9636805e-09 -1.4234862e-08 9.4519013e-09 -4.1080803e-09 -486.12357 0 Loop time of 18.4951 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.119381362 -486.12356749 -486.12356749 Force two-norm initial, final = 1.30325 1.43828e-11 Force max component initial, final = 1.10037 1.13124e-11 Final line search alpha, max atom move = 1 1.13124e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.604 | 16.604 | 16.604 | 0.0 | 89.77 Neigh | 0.43696 | 0.43696 | 0.43696 | 0.0 | 2.36 Comm | 0.38851 | 0.38851 | 0.38851 | 0.0 | 2.10 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0020378 | 0.0020378 | 0.0020378 | 0.0 | 0.01 Other | | 1.063 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 963971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963971 -485.94058 -485.94058 408.02763 10.88335 -605.40653 1818.6061 -485.94058 0 964000 -485.94697 -485.94697 -167.18483 -178.84742 -125.95826 -196.74881 -485.94697 0 964100 -485.94744 -485.94744 13.644922 11.170535 23.131324 6.6329065 -485.94744 0 964200 -485.94745 -485.94745 -0.38615773 -0.30232691 -1.4604529 0.60430665 -485.94745 0 964300 -485.94745 -485.94745 0.22353866 0.41396208 0.53379795 -0.27714407 -485.94745 0 964400 -485.94745 -485.94745 0.026994807 -0.01644239 0.039018391 0.058408421 -485.94745 0 964476 -485.94745 -485.94745 0.0034908347 0.0075863831 -0.0041510995 0.0070372204 -485.94745 0 Loop time of 10.0975 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 = -485.940581361 -485.947445594 -485.947445594 Force two-norm initial, final = 1.59917 1.17103e-05 Force max component initial, final = 1.44532 6.03095e-06 Final line search alpha, max atom move = 1 6.03095e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6115 | 8.6115 | 8.6115 | 0.0 | 85.28 Neigh | 0.43381 | 0.43381 | 0.43381 | 0.0 | 4.30 Comm | 0.36934 | 0.36934 | 0.36934 | 0.0 | 3.66 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.01 Other | | 0.6815 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 964476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964476 -485.73421 -485.73421 452.7281 -244.25914 -519.18641 2121.6298 -485.73421 0 964500 -485.74246 -485.74246 -117.12299 14.8394 -341.84769 -24.360689 -485.74246 0 964600 -485.74332 -485.74332 -12.623764 -24.213145 -14.270906 0.6127586 -485.74332 0 964700 -485.74335 -485.74335 -2.3873721 -2.157934 -2.5743377 -2.4298444 -485.74335 0 964800 -485.74335 -485.74335 0.28131203 0.93186448 -0.76141924 0.67349086 -485.74335 0 964900 -485.74335 -485.74335 -0.44202015 -0.06628276 -0.34730735 -0.91247034 -485.74335 0 964935 -485.74335 -485.74335 -0.082477219 -0.0077975048 -0.06576564 -0.17386851 -485.74335 0 Loop time of 9.55321 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.734209243 -485.743347233 -485.743347233 Force two-norm initial, final = 1.83762 0.000150122 Force max component initial, final = 1.68654 0.00013818 Final line search alpha, max atom move = 1 0.00013818 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8588 | 7.8588 | 7.8588 | 0.0 | 82.26 Neigh | 0.81965 | 0.81965 | 0.81965 | 0.0 | 8.58 Comm | 0.26748 | 0.26748 | 0.26748 | 0.0 | 2.80 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01 Other | | 0.606 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 964935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964935 -485.51256 -485.51256 476.88092 -467.95837 -425.38484 2323.986 -485.51256 0 965000 -485.52296 -485.52296 57.829425 110.592 -228.1322 291.02847 -485.52296 0 965100 -485.52316 -485.52316 -8.4874445 -1.4366733 -10.136635 -13.889026 -485.52316 0 965200 -485.52316 -485.52316 1.9694804 4.4149101 1.9910986 -0.49756756 -485.52316 0 965300 -485.52316 -485.52316 -0.11123144 0.33121287 -0.19705398 -0.46785322 -485.52316 0 965400 -485.52316 -485.52316 0.1307195 0.067711303 0.13971001 0.1847372 -485.52316 0 965500 -485.52316 -485.52316 -0.0003684405 -0.00037574194 5.8112281e-05 -0.00078769185 -485.52316 0 965600 -485.52316 -485.52316 -1.990455e-05 -4.011745e-05 -1.6387337e-05 -3.2088632e-06 -485.52316 0 965657 -485.52316 -485.52316 1.4220449e-07 2.3464068e-07 7.5412551e-08 1.1656024e-07 -485.52316 0 Loop time of 14.4784 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.512558328 -485.523161504 -485.523161504 Force two-norm initial, final = 2.0129 5.09199e-09 Force max component initial, final = 1.84792 1.2532e-09 Final line search alpha, max atom move = 1 1.2532e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.491 | 12.491 | 12.491 | 0.0 | 86.28 Neigh | 0.68666 | 0.68666 | 0.68666 | 0.0 | 4.74 Comm | 0.38614 | 0.38614 | 0.38614 | 0.0 | 2.67 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.01 Other | | 0.9123 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 965657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965657 -485.28749 -485.28749 524.3779 -565.11763 -308.2055 2446.4568 -485.28749 0 965700 -485.29804 -485.29804 29.776025 45.41185 28.689372 15.226853 -485.29804 0 965800 -485.2987 -485.2987 -3.672965 -2.1676411 -5.3606999 -3.4905539 -485.2987 0 965900 -485.2987 -485.2987 -8.4670252 -3.1137952 -12.229681 -10.057599 -485.2987 0 966000 -485.2987 -485.2987 -0.017948575 0.011924521 0.046515117 -0.11228536 -485.2987 0 966100 -485.2987 -485.2987 -0.011705395 -0.026179745 -0.0067481001 -0.0021883392 -485.2987 0 966113 -485.2987 -485.2987 0.0067522246 -0.024467647 0.035329722 0.009394599 -485.2987 0 Loop time of 9.35414 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.287491723 -485.298702279 -485.298702279 Force two-norm initial, final = 2.11122 3.51948e-05 Force max component initial, final = 1.94587 2.81096e-05 Final line search alpha, max atom move = 1 2.81096e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8989 | 7.8989 | 7.8989 | 0.0 | 84.44 Neigh | 0.72671 | 0.72671 | 0.72671 | 0.0 | 7.77 Comm | 0.27806 | 0.27806 | 0.27806 | 0.0 | 2.97 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.4492 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 966113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966113 -485.0696 -485.0696 498.8581 -666.4993 -243.75492 2406.8285 -485.0696 0 966200 -485.08004 -485.08004 31.803064 40.896992 30.438674 24.073527 -485.08004 0 966300 -485.08021 -485.08021 1.65864 2.2560407 5.4085042 -2.6886248 -485.08021 0 966400 -485.08021 -485.08021 -1.4688268 -3.1286769 -0.7675517 -0.51025187 -485.08021 0 966500 -485.08021 -485.08021 0.10005037 0.017819865 0.066144558 0.21618668 -485.08021 0 966600 -485.08021 -485.08021 0.0012832293 -0.0013433903 0.011306964 -0.0061138861 -485.08021 0 966700 -485.08021 -485.08021 9.1899246e-06 1.8279766e-05 3.4331455e-05 -2.5041447e-05 -485.08021 0 966800 -485.08021 -485.08021 4.8868723e-08 -1.0907957e-07 8.952642e-08 1.6615932e-07 -485.08021 0 966900 -485.08021 -485.08021 1.7344777e-08 -1.2361707e-08 5.0494471e-08 1.3901567e-08 -485.08021 0 966929 -485.08021 -485.08021 -1.096738e-08 -9.2718071e-09 -1.1403238e-08 -1.2227095e-08 -485.08021 0 Loop time of 16.2823 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.069596384 -485.080212684 -485.080212684 Force two-norm initial, final = 2.09201 2.08733e-11 Force max component initial, final = 1.91499 9.72658e-12 Final line search alpha, max atom move = 1 9.72658e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.107 | 14.107 | 14.107 | 0.0 | 86.64 Neigh | 0.72282 | 0.72282 | 0.72282 | 0.0 | 4.44 Comm | 0.52434 | 0.52434 | 0.52434 | 0.0 | 3.22 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.14 Other | | 0.9051 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 966929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966929 -485.10688 -485.10688 -49.573086 15.338981 113.46276 -277.521 -485.10688 0 967000 -485.10703 -485.10703 -0.84101082 -0.36843817 -0.51091931 -1.643675 -485.10703 0 967100 -485.10703 -485.10703 -0.26727323 0.87819336 -0.073108351 -1.6069047 -485.10703 0 967200 -485.10703 -485.10703 -0.0066319582 0.06980292 -0.20096648 0.11126769 -485.10703 0 967263 -485.10703 -485.10703 -0.006004858 -0.005959783 -0.0035444316 -0.0085103594 -485.10703 0 Loop time of 6.65508 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.106881986 -485.107033391 -485.107033391 Force two-norm initial, final = 0.249805 1.05551e-05 Force max component initial, final = 0.220882 6.77366e-06 Final line search alpha, max atom move = 1 6.77366e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5226 | 5.5226 | 5.5226 | 0.0 | 82.98 Neigh | 0.23102 | 0.23102 | 0.23102 | 0.0 | 3.47 Comm | 0.23799 | 0.23799 | 0.23799 | 0.0 | 3.58 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.01 Other | | 0.6626 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 967263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967263 -484.89579 -484.89579 448.53981 -704.64166 -189.2524 2239.5135 -484.89579 0 967300 -484.90431 -484.90431 3.2398091 -177.5182 -129.34188 316.57951 -484.90431 0 967400 -484.90484 -484.90484 0.78073906 4.4014776 0.32194284 -2.3812033 -484.90484 0 967500 -484.90484 -484.90484 -2.9563923 -3.9702066 -2.6961562 -2.2028141 -484.90484 0 967600 -484.90484 -484.90484 0.70286165 0.46641305 -0.04528684 1.6874587 -484.90484 0 967700 -484.90484 -484.90484 0.56539869 1.4283133 -0.13750087 0.40538367 -484.90484 0 967800 -484.90484 -484.90484 0.065423887 0.1325708 0.10745001 -0.043749152 -484.90484 0 967900 -484.90484 -484.90484 0.0043480745 0.011962342 0.0069509039 -0.0058690222 -484.90484 0 968000 -484.90484 -484.90484 8.3499639e-07 -1.3797781e-05 -1.4668124e-05 3.0970894e-05 -484.90484 0 968100 -484.90484 -484.90484 -1.7872668e-07 -1.979731e-07 -2.0567513e-07 -1.3253183e-07 -484.90484 0 968200 -484.90484 -484.90484 -1.2189107e-08 -4.9080658e-09 -1.3605203e-08 -1.8054053e-08 -484.90484 0 968202 -484.90484 -484.90484 -2.4326858e-09 6.7475956e-10 -7.0708539e-09 -9.019631e-10 -484.90484 0 Loop time of 18.4627 on 1 procs for 939 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.895788198 -484.904840329 -484.904840329 Force two-norm initial, final = 1.96177 6.52387e-12 Force max component initial, final = 1.78239 5.62895e-12 Final line search alpha, max atom move = 1 5.62895e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 88.85 Neigh | 0.52677 | 0.52677 | 0.52677 | 0.0 | 2.85 Comm | 0.38768 | 0.38768 | 0.38768 | 0.0 | 2.10 Output | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.11 Modify | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.01 Other | | 1.121 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 968202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968202 -484.71484 -484.71484 411.03164 -677.77728 -138.59761 2049.4698 -484.71484 0 968300 -484.72222 -484.72222 -54.379966 -88.108857 -47.805962 -27.22508 -484.72222 0 968400 -484.72225 -484.72225 4.4458968 -1.7143653 6.2038957 8.84816 -484.72225 0 968500 -484.72225 -484.72225 -1.3231463 -0.2672562 -1.5895105 -2.1126722 -484.72225 0 968600 -484.72225 -484.72225 0.050395726 0.05919283 0.043577593 0.048416756 -484.72225 0 968700 -484.72225 -484.72225 -0.00056300827 -0.00069476551 -0.0010914412 9.7181878e-05 -484.72225 0 968796 -484.72225 -484.72225 -1.441898e-05 -1.7062863e-05 -2.7805322e-05 1.6112457e-06 -484.72225 0 Loop time of 11.811 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 = -484.714839473 -484.722250834 -484.722250834 Force two-norm initial, final = 1.7997 6.85012e-08 Force max component initial, final = 1.63163 2.21414e-08 Final line search alpha, max atom move = 1 2.21414e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.473 | 10.473 | 10.473 | 0.0 | 88.67 Neigh | 0.45562 | 0.45562 | 0.45562 | 0.0 | 3.86 Comm | 0.34682 | 0.34682 | 0.34682 | 0.0 | 2.94 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.18 Other | | 0.5139 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 968796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968796 -484.55861 -484.55861 356.82553 -616.9169 -101.58672 1788.9802 -484.55861 0 968800 -484.5623 -484.5623 412.56007 803.94461 -45.240979 478.97656 -484.5623 0 968900 -484.56417 -484.56417 11.949957 -1.5996045 18.917527 18.531948 -484.56417 0 969000 -484.56417 -484.56417 1.2052788 2.2957046 -5.847316 7.1674477 -484.56417 0 969100 -484.56417 -484.56417 -0.22416762 -0.51525456 -1.2324725 1.0752242 -484.56417 0 969200 -484.56417 -484.56417 -0.016306993 -0.3060687 0.17312154 0.084026182 -484.56417 0 969300 -484.56417 -484.56417 -0.0092323742 0.037953401 0.017160598 -0.082811121 -484.56417 0 969341 -484.56417 -484.56417 0.0014492994 0.004120649 0.0025405464 -0.0023132971 -484.56417 0 Loop time of 10.7298 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.558610195 -484.564173861 -484.564173861 Force two-norm initial, final = 1.57549 4.62882e-06 Force max component initial, final = 1.42466 3.28292e-06 Final line search alpha, max atom move = 1 3.28292e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4516 | 9.4516 | 9.4516 | 0.0 | 88.09 Neigh | 0.23316 | 0.23316 | 0.23316 | 0.0 | 2.17 Comm | 0.38999 | 0.38999 | 0.38999 | 0.0 | 3.63 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.20 Other | | 0.6332 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 969341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969341 -484.43015 -484.43015 306.41233 -512.94489 -56.795835 1488.9777 -484.43015 0 969400 -484.43386 -484.43386 -130.76853 -175.93085 -191.66535 -24.709392 -484.43386 0 969500 -484.43395 -484.43395 -0.6485558 -1.3008771 -0.69684579 0.052055523 -484.43395 0 969600 -484.43395 -484.43395 -0.522282 -0.2193577 0.28817043 -1.6356587 -484.43395 0 969700 -484.43395 -484.43395 -0.00016237612 -0.00016675822 8.5538584e-05 -0.00040590872 -484.43395 0 969800 -484.43395 -484.43395 -3.5569532e-05 -0.00056723367 0.0007708195 -0.00031029443 -484.43395 0 969812 -484.43395 -484.43395 2.3477098e-07 -7.5504189e-06 -4.7644043e-06 1.3019136e-05 -484.43395 0 Loop time of 9.56167 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 = -484.430149031 -484.433949355 -484.433949355 Force two-norm initial, final = 1.30936 2.26392e-08 Force max component initial, final = 1.18606 1.03697e-08 Final line search alpha, max atom move = 1 1.03697e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1707 | 8.1707 | 8.1707 | 0.0 | 85.45 Neigh | 0.62224 | 0.62224 | 0.62224 | 0.0 | 6.51 Comm | 0.3009 | 0.3009 | 0.3009 | 0.0 | 3.15 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.017294 | 0.017294 | 0.017294 | 0.0 | 0.18 Other | | 0.4503 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 969812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969812 -484.33185 -484.33185 232.74146 -406.38359 -48.186896 1152.7949 -484.33185 0 969900 -484.3341 -484.3341 25.799011 53.65612 22.414836 1.326078 -484.3341 0 970000 -484.33412 -484.33412 0.40934739 2.9106081 -0.73742259 -0.94514335 -484.33412 0 970100 -484.33412 -484.33412 0.39192862 -0.40301226 0.40377469 1.1750234 -484.33412 0 970200 -484.33412 -484.33412 -1.8760567 -2.4024967 -0.57110249 -2.6545709 -484.33412 0 970300 -484.33412 -484.33412 0.014328332 0.021432545 -0.0070966103 0.028649063 -484.33412 0 970385 -484.33412 -484.33412 -6.5357635e-05 0.00047177186 -0.00012291096 -0.00054493381 -484.33412 0 Loop time of 11.4647 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.331852961 -484.334117119 -484.334117119 Force two-norm initial, final = 1.01541 9.3615e-07 Force max component initial, final = 0.918474 4.34143e-07 Final line search alpha, max atom move = 1 4.34143e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5578 | 9.5578 | 9.5578 | 0.0 | 83.37 Neigh | 0.44677 | 0.44677 | 0.44677 | 0.0 | 3.90 Comm | 0.43491 | 0.43491 | 0.43491 | 0.0 | 3.79 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.01 Other | | 1.024 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 970385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970385 -484.26516 -484.26516 159.08673 -267.40532 -39.245962 783.91147 -484.26516 0 970400 -484.26604 -484.26604 -14.010386 -16.375878 22.590299 -48.24558 -484.26604 0 970500 -484.26621 -484.26621 -0.13991161 6.3512273 -10.990762 4.2197994 -484.26621 0 970600 -484.26621 -484.26621 -1.296667 -0.80627741 1.0330912 -4.1168149 -484.26621 0 970700 -484.26621 -484.26621 0.051588203 0.010310261 0.033528016 0.11092633 -484.26621 0 970800 -484.26621 -484.26621 -0.0072579795 -0.010057482 -0.0089023738 -0.0028140828 -484.26621 0 970816 -484.26621 -484.26621 0.0035419035 -0.0015613629 0.0068371978 0.0053498754 -484.26621 0 Loop time of 8.61895 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.265156693 -484.266210181 -484.266210181 Force two-norm initial, final = 0.688691 8.12565e-06 Force max component initial, final = 0.624682 5.44893e-06 Final line search alpha, max atom move = 1 5.44893e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4372 | 7.4372 | 7.4372 | 0.0 | 86.29 Neigh | 0.37753 | 0.37753 | 0.37753 | 0.0 | 4.38 Comm | 0.20166 | 0.20166 | 0.20166 | 0.0 | 2.34 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.25 Other | | 0.5809 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970816 -484.23069 -484.23069 75.938836 -142.08247 -24.435358 394.33434 -484.23069 0 970900 -484.23099 -484.23099 2.38493 -1.7732251 16.843151 -7.9151356 -484.23099 0 971000 -484.231 -484.231 -0.38336724 -0.88269282 -3.1798901 2.9124812 -484.231 0 971100 -484.231 -484.231 -0.055943992 0.2134254 -0.17367454 -0.20758284 -484.231 0 971200 -484.231 -484.231 0.0071058198 0.00081895631 0.0070480737 0.013450429 -484.231 0 971300 -484.231 -484.231 0.00015942322 1.7107753e-05 3.5970577e-05 0.00042519133 -484.231 0 971400 -484.231 -484.231 6.369332e-08 -7.6962149e-10 1.217293e-07 7.0120276e-08 -484.231 0 971488 -484.231 -484.231 8.204527e-09 1.0465862e-08 -3.0134421e-09 1.7161161e-08 -484.231 0 Loop time of 13.2298 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.230690391 -484.230996336 -484.230996336 Force two-norm initial, final = 0.350169 1.65549e-11 Force max component initial, final = 0.314275 1.36768e-11 Final line search alpha, max atom move = 1 1.36768e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 88.70 Neigh | 0.34207 | 0.34207 | 0.34207 | 0.0 | 2.59 Comm | 0.401 | 0.401 | 0.401 | 0.0 | 3.03 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.17 Other | | 0.7291 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 971488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971488 -484.22889 -484.22889 -7.8182314 -6.9221842 -18.169874 1.6373645 -484.22889 0 971500 -484.22891 -484.22891 -18.222649 -40.672337 -40.410431 26.414822 -484.22891 0 971600 -484.22891 -484.22891 -1.198612 -0.70887268 -3.8020716 0.91510834 -484.22891 0 971700 -484.22891 -484.22891 -0.32911366 1.5787654 -2.664945 0.098838597 -484.22891 0 971800 -484.22891 -484.22891 0.65586662 0.30695676 1.4075536 0.25308947 -484.22891 0 971900 -484.22891 -484.22891 0.012066215 0.04237313 0.046925028 -0.053099513 -484.22891 0 972000 -484.22891 -484.22891 0.0010291193 0.0031404976 0.002986431 -0.0030395706 -484.22891 0 972100 -484.22891 -484.22891 0.0003031469 0.00027412949 0.00039863792 0.00023667328 -484.22891 0 972164 -484.22891 -484.22891 3.8530182e-07 -1.1635195e-05 1.2145671e-05 6.4542928e-07 -484.22891 0 Loop time of 13.0427 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.22889155 -484.228914799 -484.228914799 Force two-norm initial, final = 0.0314845 1.40246e-08 Force max component initial, final = 0.0144819 9.68044e-09 Final line search alpha, max atom move = 1 9.68044e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 90.82 Neigh | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.90 Comm | 0.28308 | 0.28308 | 0.28308 | 0.0 | 2.17 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.01 Other | | 0.796 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 972164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972164 -484.25952 -484.25952 -81.514016 123.62111 1.2125364 -369.37569 -484.25952 0 972200 -484.25973 -484.25973 -38.391728 -64.521403 -36.818275 -13.835506 -484.25973 0 972300 -484.25975 -484.25975 0.95182474 -2.0577116 3.3588318 1.5543541 -484.25975 0 972400 -484.25975 -484.25975 2.1417882 0.15130156 5.0926096 1.1814534 -484.25975 0 972500 -484.25975 -484.25975 -0.014575163 -1.0425844 0.17883978 0.8200191 -484.25975 0 972600 -484.25975 -484.25975 0.0048989033 0.044222716 -0.091571374 0.062045369 -484.25975 0 972700 -484.25975 -484.25975 -0.0020628522 -0.0036613485 0.0085410116 -0.01106822 -484.25975 0 972800 -484.25975 -484.25975 0.00043176983 0.00033317825 0.001218662 -0.00025653071 -484.25975 0 972900 -484.25975 -484.25975 -3.2888976e-05 -4.431937e-05 -4.4469698e-05 -9.8778595e-06 -484.25975 0 973000 -484.25975 -484.25975 5.1723297e-07 6.3652535e-07 4.2551507e-07 4.896585e-07 -484.25975 0 973100 -484.25975 -484.25975 4.6407121e-09 1.671091e-09 1.6013093e-08 -3.7620471e-09 -484.25975 0 973138 -484.25975 -484.25975 4.6646197e-09 -5.0811211e-09 7.6906084e-09 1.1384372e-08 -484.25975 0 Loop time of 19.0922 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 = -484.259519834 -484.259754878 -484.259754878 Force two-norm initial, final = 0.323122 1.94931e-11 Force max component initial, final = 0.294402 9.07376e-12 Final line search alpha, max atom move = 1 9.07376e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 87.46 Neigh | 0.47805 | 0.47805 | 0.47805 | 0.0 | 2.50 Comm | 0.51043 | 0.51043 | 0.51043 | 0.0 | 2.67 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.01 Other | | 1.402 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 973138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973138 -484.32229 -484.32229 -145.20957 257.13517 22.007113 -714.77099 -484.32229 0 973200 -484.32316 -484.32316 -4.1929301 -5.7824285 -4.2258527 -2.5705091 -484.32316 0 973300 -484.32319 -484.32319 -0.38138626 -4.3038156 -0.83918969 3.9988465 -484.32319 0 973400 -484.32319 -484.32319 1.9701745 1.7822916 1.7282227 2.4000091 -484.32319 0 973500 -484.32319 -484.32319 0.25926156 1.8093312 -0.18530648 -0.84624006 -484.32319 0 973600 -484.32319 -484.32319 0.26531444 0.44722966 0.19196451 0.15674915 -484.32319 0 973700 -484.32319 -484.32319 0.017060337 0.0095551627 0.016393672 0.025232178 -484.32319 0 973717 -484.32319 -484.32319 -0.00078861851 -0.012722331 0.0073371534 0.0030193224 -484.32319 0 Loop time of 11.3794 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 = -484.322289178 -484.32319258 -484.32319258 Force two-norm initial, final = 0.630828 1.27024e-05 Force max component initial, final = 0.569656 1.01376e-05 Final line search alpha, max atom move = 1 1.01376e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 88.08 Neigh | 0.20483 | 0.20483 | 0.20483 | 0.0 | 1.80 Comm | 0.28922 | 0.28922 | 0.28922 | 0.0 | 2.54 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.01 Other | | 0.861 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973717 -484.41645 -484.41645 -213.82273 369.50082 43.973416 -1054.9424 -484.41645 0 973800 -484.41841 -484.41841 -3.3999716 1.7563914 -11.265392 -0.690914 -484.41841 0 973900 -484.41845 -484.41845 0.13379406 0.41535 1.9454778 -1.9594456 -484.41845 0 974000 -484.41845 -484.41845 -0.021853674 -0.10096519 0.043798399 -0.0083942305 -484.41845 0 974100 -484.41845 -484.41845 0.0019622928 0.002308587 0.0018197148 0.0017585767 -484.41845 0 974200 -484.41845 -484.41845 -2.6978026e-08 2.1806177e-06 8.933916e-07 -3.1549434e-06 -484.41845 0 974219 -484.41845 -484.41845 6.4466788e-08 -9.7298238e-08 2.1596782e-07 7.4730784e-08 -484.41845 0 Loop time of 10.2186 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 = -484.416446492 -484.418448066 -484.418448066 Force two-norm initial, final = 0.929008 9.51755e-10 Force max component initial, final = 0.84067 2.10911e-10 Final line search alpha, max atom move = 1 2.10911e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7902 | 8.7902 | 8.7902 | 0.0 | 86.02 Neigh | 0.58871 | 0.58871 | 0.58871 | 0.0 | 5.76 Comm | 0.31921 | 0.31921 | 0.31921 | 0.0 | 3.12 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.21 Other | | 0.4988 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 974219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974219 -484.541 -484.541 -283.07841 470.0264 61.114204 -1380.3758 -484.541 0 974300 -484.54433 -484.54433 40.838113 160.91563 -23.274871 -15.126414 -484.54433 0 974400 -484.54445 -484.54445 3.1106802 0.35767903 -1.9250834 10.899445 -484.54445 0 974500 -484.54445 -484.54445 0.47920639 0.56019149 0.22134829 0.65607939 -484.54445 0 974600 -484.54445 -484.54445 -0.35735306 -0.48356942 -0.13182247 -0.45666728 -484.54445 0 974700 -484.54445 -484.54445 -0.0052690932 -0.0028077281 -0.0062045916 -0.0067949598 -484.54445 0 974800 -484.54445 -484.54445 -5.524404e-06 3.7211069e-05 -2.5710505e-05 -2.8073776e-05 -484.54445 0 974900 -484.54445 -484.54445 -2.9389453e-07 -5.0075228e-07 -1.3189707e-06 9.3803935e-07 -484.54445 0 974920 -484.54445 -484.54445 -3.2987859e-08 1.6007555e-07 -2.1158261e-07 -4.7456516e-08 -484.54445 0 Loop time of 14.2684 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.541002033 -484.544450074 -484.544450074 Force two-norm initial, final = 1.21196 5.65486e-10 Force max component initial, final = 1.09982 1.68552e-10 Final line search alpha, max atom move = 1 1.68552e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 85.20 Neigh | 0.71522 | 0.71522 | 0.71522 | 0.0 | 5.01 Comm | 0.35821 | 0.35821 | 0.35821 | 0.0 | 2.51 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 1.036 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 90 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 : 974920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974920 -484.69372 -484.69372 -341.0518 566.82661 80.879526 -1670.8615 -484.69372 0 975000 -484.69869 -484.69869 65.913767 138.63302 42.190812 16.917471 -484.69869 0 975100 -484.69885 -484.69885 -1.6326857 0.40690252 -1.2199284 -4.0850312 -484.69885 0 975200 -484.69885 -484.69885 -0.80004004 -2.3570583 0.33415963 -0.37722145 -484.69885 0 975300 -484.69885 -484.69885 0.093580503 -0.80956599 0.39164534 0.69866215 -484.69885 0 975400 -484.69885 -484.69885 0.0075007995 0.0041837567 0.00022116234 0.018097479 -484.69885 0 975500 -484.69885 -484.69885 0.0045767585 0.0099995232 0.0027279951 0.0010027571 -484.69885 0 975600 -484.69885 -484.69885 0.00031797004 0.00019989226 0.00067092299 8.309488e-05 -484.69885 0 975700 -484.69885 -484.69885 2.2401333e-08 -1.2584216e-07 -3.3217759e-07 5.2522375e-07 -484.69885 0 975735 -484.69885 -484.69885 -7.4819984e-09 -3.8216909e-09 1.4092372e-08 -3.2716677e-08 -484.69885 0 Loop time of 16.5194 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 = -484.693723581 -484.698850628 -484.698850628 Force two-norm initial, final = 1.46671 9.6448e-11 Force max component initial, final = 1.33097 2.60642e-11 Final line search alpha, max atom move = 1 2.60642e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 86.77 Neigh | 0.87508 | 0.87508 | 0.87508 | 0.0 | 5.30 Comm | 0.42404 | 0.42404 | 0.42404 | 0.0 | 2.57 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.01 Other | | 0.8837 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 975735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975735 -484.87158 -484.87158 -378.39958 628.50121 121.96037 -1885.6603 -484.87158 0 975800 -484.87817 -484.87817 -32.215277 43.111673 -43.712443 -96.045062 -484.87817 0 975900 -484.87843 -484.87843 -9.5182992 2.1197461 -31.332678 0.65803432 -484.87843 0 976000 -484.87843 -484.87843 1.0981539 2.4658076 3.6933939 -2.8647398 -484.87843 0 976100 -484.87843 -484.87843 0.23141797 1.1211556 0.96249209 -1.3893938 -484.87843 0 976200 -484.87843 -484.87843 0.26129214 0.43554162 0.12851985 0.21981493 -484.87843 0 976300 -484.87843 -484.87843 -0.0042534231 -0.008106842 -0.0054175284 0.0007641012 -484.87843 0 976400 -484.87843 -484.87843 -0.00016038801 -0.00022011481 -3.4244752e-05 -0.00022680447 -484.87843 0 976500 -484.87843 -484.87843 -7.2875137e-08 -6.1900973e-07 7.1277084e-07 -3.1238652e-07 -484.87843 0 976600 -484.87843 -484.87843 2.6039237e-08 5.1132257e-08 8.9493123e-10 2.6090523e-08 -484.87843 0 976700 -484.87843 -484.87843 -2.174037e-09 -2.9974986e-09 -2.5518222e-09 -9.7279009e-10 -484.87843 0 976717 -484.87843 -484.87843 -4.2228429e-10 -2.6709239e-09 -5.4448122e-10 1.9485523e-09 -484.87843 0 Loop time of 19.856 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 = -484.871579109 -484.87843206 -484.87843206 Force two-norm initial, final = 1.65598 3.38964e-12 Force max component initial, final = 1.50169 2.12601e-12 Final line search alpha, max atom move = 1 2.12601e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.078 | 17.078 | 17.078 | 0.0 | 86.01 Neigh | 0.96781 | 0.96781 | 0.96781 | 0.0 | 4.87 Comm | 0.47632 | 0.47632 | 0.47632 | 0.0 | 2.40 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.11 Other | | 1.311 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 112 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 : 976717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976717 -485.0704 -485.0704 -422.02757 639.93854 161.99949 -2068.0207 -485.0704 0 976800 -485.07855 -485.07855 -32.284769 39.840256 -5.8721837 -130.82238 -485.07855 0 976900 -485.07878 -485.07878 -2.1990935 21.159173 -22.3269 -5.4295525 -485.07878 0 977000 -485.0788 -485.0788 0.13729536 0.66458134 1.5184015 -1.7710968 -485.0788 0 977100 -485.0788 -485.0788 -1.8797245 -3.248706 0.042370238 -2.4328377 -485.0788 0 977200 -485.0788 -485.0788 0.0010202632 0.0024921053 -0.002782406 0.0033510902 -485.0788 0 977259 -485.0788 -485.0788 -0.00015607175 -0.000116397 -0.0010363619 0.00068454367 -485.0788 0 Loop time of 11.6964 on 1 procs for 542 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 = -485.070402202 -485.078796301 -485.078796301 Force two-norm initial, final = 1.80681 2.28531e-06 Force max component initial, final = 1.64644 8.24886e-07 Final line search alpha, max atom move = 1 8.24886e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4679 | 9.4679 | 9.4679 | 0.0 | 80.95 Neigh | 1.1388 | 1.1388 | 1.1388 | 0.0 | 9.74 Comm | 0.33135 | 0.33135 | 0.33135 | 0.0 | 2.83 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.7569 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 144 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977259 -485.28405 -485.28405 -459.78896 606.14047 213.49189 -2198.9992 -485.28405 0 977300 -485.29314 -485.29314 42.813118 49.101791 38.274979 41.062584 -485.29314 0 977400 -485.29372 -485.29372 -4.8566953 1.5474209 -24.958832 8.8413252 -485.29372 0 977500 -485.29373 -485.29373 -0.1426516 -0.011397204 -0.6781214 0.2615638 -485.29373 0 977600 -485.29373 -485.29373 -0.0555117 -0.00042324209 0.035223785 -0.20133564 -485.29373 0 977700 -485.29373 -485.29373 0.084429855 0.076331303 0.13580022 0.041158045 -485.29373 0 977800 -485.29373 -485.29373 0.00030283296 -0.00053152308 0.0013527331 8.7288812e-05 -485.29373 0 977900 -485.29373 -485.29373 2.5905411e-05 3.3295248e-05 -0.0002610217 0.00030544269 -485.29373 0 978000 -485.29373 -485.29373 2.3490743e-05 1.357542e-05 2.5562046e-05 3.1334762e-05 -485.29373 0 978100 -485.29373 -485.29373 7.9511787e-09 -4.7135167e-09 2.9748601e-08 -1.1815484e-09 -485.29373 0 978200 -485.29373 -485.29373 -5.2504882e-09 -1.087522e-08 9.0051598e-09 -1.3881404e-08 -485.29373 0 978224 -485.29373 -485.29373 4.0007847e-09 2.8945333e-09 -3.5129954e-09 1.2620816e-08 -485.29373 0 Loop time of 19.2906 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.284054436 -485.293733342 -485.293733342 Force two-norm initial, final = 1.90755 1.28478e-11 Force max component initial, final = 1.75017 1.00467e-11 Final line search alpha, max atom move = 1 1.00467e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.617 | 16.617 | 16.617 | 0.0 | 86.14 Neigh | 0.79017 | 0.79017 | 0.79017 | 0.0 | 4.10 Comm | 0.53738 | 0.53738 | 0.53738 | 0.0 | 2.79 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.10 Other | | 1.327 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 978224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978224 -485.50502 -485.50502 -457.07218 546.52735 279.31444 -2197.0583 -485.50502 0 978300 -485.51502 -485.51502 13.103295 18.000786 36.306987 -14.997887 -485.51502 0 978400 -485.51514 -485.51514 2.5128554 4.1395811 5.6899446 -2.2909594 -485.51514 0 978500 -485.51514 -485.51514 1.9563792 0.54722376 3.8720389 1.449875 -485.51514 0 978600 -485.51514 -485.51514 -0.13992778 2.1747308 -4.7875111 2.192997 -485.51514 0 978700 -485.51514 -485.51514 -0.041106373 -0.039681405 -0.17630773 0.092670014 -485.51514 0 978800 -485.51514 -485.51514 0.049492211 0.042466184 0.0090581085 0.09695234 -485.51514 0 978889 -485.51514 -485.51514 -0.020445669 -0.045312682 -0.033242864 0.01721854 -485.51514 0 Loop time of 13.8315 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.505020951 -485.51514316 -485.51514316 Force two-norm initial, final = 1.90292 5.40955e-05 Force max component initial, final = 1.74804 3.60317e-05 Final line search alpha, max atom move = 1 3.60317e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.756 | 11.756 | 11.756 | 0.0 | 84.99 Neigh | 0.84398 | 0.84398 | 0.84398 | 0.0 | 6.10 Comm | 0.49249 | 0.49249 | 0.49249 | 0.0 | 3.56 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.01 Other | | 0.7373 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978889 -485.72286 -485.72286 -437.33938 451.25942 355.5937 -2118.8713 -485.72286 0 978900 -485.73016 -485.73016 152.40182 232.20671 78.927749 146.07099 -485.73016 0 979000 -485.73247 -485.73247 23.377672 60.283722 11.693303 -1.8440088 -485.73247 0 979100 -485.7325 -485.7325 -0.66208198 -0.68220721 2.2997386 -3.6037773 -485.7325 0 979200 -485.7325 -485.7325 -2.0969579 -3.6689159 0.57091423 -3.192872 -485.7325 0 979300 -485.7325 -485.7325 -0.21835265 -0.37334375 -0.18573888 -0.095975323 -485.7325 0 979400 -485.7325 -485.7325 0.0088473838 0.012311381 0.0066827066 0.0075480638 -485.7325 0 979418 -485.7325 -485.7325 -0.0021859251 -0.0041571633 0.00039007873 -0.0027906907 -485.7325 0 Loop time of 11.1115 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 = -485.722861728 -485.732502468 -485.732502468 Force two-norm initial, final = 1.83304 4.2638e-06 Force max component initial, final = 1.68528 3.30477e-06 Final line search alpha, max atom move = 1 3.30477e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3194 | 9.3194 | 9.3194 | 0.0 | 83.87 Neigh | 0.89172 | 0.89172 | 0.89172 | 0.0 | 8.03 Comm | 0.30504 | 0.30504 | 0.30504 | 0.0 | 2.75 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.01 Other | | 0.5939 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 112 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 : 979418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979418 -485.9254 -485.9254 -421.88823 257.55155 438.22395 -1961.4402 -485.9254 0 979500 -485.93348 -485.93348 -19.045873 -1.3433893 -74.977385 19.183156 -485.93348 0 979600 -485.93375 -485.93375 -4.3455091 -7.308944 -13.706674 7.9790903 -485.93375 0 979700 -485.93376 -485.93376 0.82147967 1.2448367 0.053486453 1.1661158 -485.93376 0 979800 -485.93376 -485.93376 -0.009021697 -0.1643802 0.061717207 0.075597905 -485.93376 0 979900 -485.93376 -485.93376 -0.00020313032 -0.00088100175 -0.0040165211 0.0042881319 -485.93376 0 980000 -485.93376 -485.93376 -0.00022159332 5.5860066e-05 -0.00063755732 -8.3082704e-05 -485.93376 0 980100 -485.93376 -485.93376 -4.6908477e-06 -7.2092465e-06 -2.7396975e-06 -4.1235991e-06 -485.93376 0 980200 -485.93376 -485.93376 5.7344085e-08 1.7344698e-07 -1.2645156e-08 1.1230434e-08 -485.93376 0 980274 -485.93376 -485.93376 -1.6763387e-08 1.2040008e-08 -3.8700082e-08 -2.3630087e-08 -485.93376 0 Loop time of 17.6403 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.925401899 -485.933761265 -485.933761265 Force two-norm initial, final = 1.69174 3.95962e-11 Force max component initial, final = 1.5596 3.0761e-11 Final line search alpha, max atom move = 1 3.0761e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.057 | 15.057 | 15.057 | 0.0 | 85.35 Neigh | 1.0934 | 1.0934 | 1.0934 | 0.0 | 6.20 Comm | 0.50137 | 0.50137 | 0.50137 | 0.0 | 2.84 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.01 Other | | 0.9868 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980274 -486.10045 -486.10045 -362.87003 49.203417 533.05774 -1670.8713 -486.10045 0 980300 -486.106 -486.106 12.845565 -34.685316 19.959511 53.262502 -486.106 0 980400 -486.10669 -486.10669 14.120931 17.946895 3.1665615 21.249336 -486.10669 0 980500 -486.1067 -486.1067 0.62097384 3.13597 0.8055934 -2.0786419 -486.1067 0 980600 -486.1067 -486.1067 0.53906184 2.2031376 -0.6475873 0.061635247 -486.1067 0 980700 -486.1067 -486.1067 0.13382213 0.18667688 0.43831927 -0.22352977 -486.1067 0 980800 -486.1067 -486.1067 0.089714912 0.34779883 -0.25377639 0.1751223 -486.1067 0 980900 -486.1067 -486.1067 0.055089955 0.016910333 0.075840641 0.07251889 -486.1067 0 981000 -486.1067 -486.1067 -0.00023312349 -0.0019250287 0.0017723851 -0.0005467269 -486.1067 0 981100 -486.1067 -486.1067 -1.002115e-05 -2.1766479e-05 2.5269115e-05 -3.3566085e-05 -486.1067 0 981200 -486.1067 -486.1067 -1.2969683e-08 4.8965329e-09 -3.4973166e-08 -8.8324152e-09 -486.1067 0 981281 -486.1067 -486.1067 -3.0705876e-08 -2.9829729e-08 -3.7500507e-08 -2.4787393e-08 -486.1067 0 Loop time of 20.0024 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.100446242 -486.106697969 -486.106697969 Force two-norm initial, final = 1.46369 4.70242e-11 Force max component initial, final = 1.32821 2.97987e-11 Final line search alpha, max atom move = 1 2.97987e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 88.34 Neigh | 0.61498 | 0.61498 | 0.61498 | 0.0 | 3.07 Comm | 0.53459 | 0.53459 | 0.53459 | 0.0 | 2.67 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.11 Other | | 1.16 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 981281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981281 -486.2372 -486.2372 -281.22301 -198.00491 628.32582 -1273.9899 -486.2372 0 981300 -486.24022 -486.24022 -63.611716 48.991582 -156.09109 -83.735636 -486.24022 0 981400 -486.24096 -486.24096 3.6131526 47.298683 6.9912565 -43.450481 -486.24096 0 981500 -486.24099 -486.24099 0.21986756 0.25449459 -0.66965002 1.0747581 -486.24099 0 981600 -486.24099 -486.24099 -0.43577423 0.62029635 -0.21022339 -1.7173957 -486.24099 0 981700 -486.24099 -486.24099 0.001913429 0.0029233665 -0.051725354 0.054542274 -486.24099 0 981800 -486.24099 -486.24099 1.8689944e-06 3.8393551e-05 2.7479691e-05 -6.0266258e-05 -486.24099 0 981900 -486.24099 -486.24099 5.6765689e-07 2.5980553e-07 9.1758927e-07 5.2557588e-07 -486.24099 0 982000 -486.24099 -486.24099 1.9006127e-08 7.6252562e-09 5.0999774e-08 -1.6066481e-09 -486.24099 0 982079 -486.24099 -486.24099 3.9550445e-09 -1.889131e-09 5.5972912e-09 8.1569733e-09 -486.24099 0 Loop time of 15.862 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.237203769 -486.240987783 -486.240987783 Force two-norm initial, final = 1.19118 1.18353e-11 Force max component initial, final = 1.01249 6.4838e-12 Final line search alpha, max atom move = 1 6.4838e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 87.73 Neigh | 0.53852 | 0.53852 | 0.53852 | 0.0 | 3.40 Comm | 0.40347 | 0.40347 | 0.40347 | 0.0 | 2.54 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.14 Other | | 0.982 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 982079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982079 -486.32782 -486.32782 -189.43441 -425.47104 708.02135 -850.85356 -486.32782 0 982100 -486.32933 -486.32933 94.581422 112.24348 66.729836 104.77095 -486.32933 0 982200 -486.32958 -486.32958 -5.026911 19.338342 -35.027584 0.60850909 -486.32958 0 982300 -486.32959 -486.32959 -3.1376876 -3.9745326 -4.8441346 -0.59439552 -486.32959 0 982400 -486.32959 -486.32959 -1.7226538 -1.8724752 -2.6153738 -0.68011254 -486.32959 0 982500 -486.32959 -486.32959 -0.013268272 0.013286498 -0.027118345 -0.025972969 -486.32959 0 982600 -486.32959 -486.32959 -0.00062201678 -0.0018699024 -0.0035129847 0.0035168368 -486.32959 0 982700 -486.32959 -486.32959 1.003611e-05 9.2458657e-06 1.0111547e-05 1.0750916e-05 -486.32959 0 982800 -486.32959 -486.32959 -1.059055e-07 -1.4160054e-06 2.7008397e-06 -1.6025507e-06 -486.32959 0 982900 -486.32959 -486.32959 1.1842043e-09 1.6526162e-08 -2.4157777e-08 1.1184228e-08 -486.32959 0 982911 -486.32959 -486.32959 9.4620106e-10 -8.1218379e-09 1.4739685e-08 -3.7792443e-09 -486.32959 0 Loop time of 16.8398 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.327824375 -486.329593263 -486.329593263 Force two-norm initial, final = 0.970093 1.79972e-11 Force max component initial, final = 0.676094 1.17078e-11 Final line search alpha, max atom move = 1 1.17078e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.587 | 14.587 | 14.587 | 0.0 | 86.62 Neigh | 0.72884 | 0.72884 | 0.72884 | 0.0 | 4.33 Comm | 0.37672 | 0.37672 | 0.37672 | 0.0 | 2.24 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.01 Other | | 1.145 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 91 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 : 982911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982911 -486.37042 -486.37042 -69.825258 -598.58026 767.5353 -378.43082 -486.37042 0 983000 -486.37094 -486.37094 1.1289062 0.35359387 3.4676364 -0.43451183 -486.37094 0 983100 -486.37094 -486.37094 1.089989 1.3520287 1.3512782 0.56666022 -486.37094 0 983200 -486.37094 -486.37094 0.045264085 0.11947974 -0.13058201 0.14689452 -486.37094 0 983300 -486.37094 -486.37094 0.0384506 0.044349854 0.037188988 0.033812959 -486.37094 0 983400 -486.37094 -486.37094 0.00074240332 0.00064284443 0.0007045396 0.00087982594 -486.37094 0 983500 -486.37094 -486.37094 -3.0487692e-07 -2.0867607e-07 -1.8137037e-07 -5.2458432e-07 -486.37094 0 983600 -486.37094 -486.37094 2.7496818e-08 1.1199717e-09 5.0159644e-08 3.121084e-08 -486.37094 0 983613 -486.37094 -486.37094 -2.9263908e-08 -3.0037542e-08 -2.6704598e-08 -3.1049584e-08 -486.37094 0 Loop time of 13.8844 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.370421439 -486.37093929 -486.37093929 Force two-norm initial, final = 0.836961 5.74826e-11 Force max component initial, final = 0.609823 2.46712e-11 Final line search alpha, max atom move = 1 2.46712e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.14 | 12.14 | 12.14 | 0.0 | 87.44 Neigh | 0.34928 | 0.34928 | 0.34928 | 0.0 | 2.52 Comm | 0.35416 | 0.35416 | 0.35416 | 0.0 | 2.55 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.15 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.01 Other | | 1.019 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 983613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983613 -486.36841 -486.36841 -12.315628 -833.89172 776.78073 20.164099 -486.36841 0 983700 -486.36865 -486.36865 -1.6108307 -6.143113 5.7153535 -4.4047327 -486.36865 0 983800 -486.36865 -486.36865 0.12874307 0.031184237 -0.32684901 0.68189399 -486.36865 0 983900 -486.36865 -486.36865 0.24741414 0.47760555 0.1461777 0.11845918 -486.36865 0 984000 -486.36865 -486.36865 -0.20936228 -0.078703978 -0.16793809 -0.38144479 -486.36865 0 984100 -486.36865 -486.36865 -0.0032413658 -0.0037997959 -0.0061774149 0.0002531135 -486.36865 0 984200 -486.36865 -486.36865 -8.5893976e-06 -4.7265317e-06 -1.2044592e-05 -8.9970691e-06 -486.36865 0 984300 -486.36865 -486.36865 -9.8179659e-07 -1.8420561e-06 -7.1677495e-07 -3.8655871e-07 -486.36865 0 984400 -486.36865 -486.36865 6.9532825e-09 2.0429466e-08 8.1853531e-09 -7.7549711e-09 -486.36865 0 984401 -486.36865 -486.36865 -4.1235592e-08 -5.4041671e-08 -4.2019917e-08 -2.7645188e-08 -486.36865 0 Loop time of 15.2112 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.368414043 -486.368653453 -486.368653453 Force two-norm initial, final = 0.906072 6.50749e-11 Force max component initial, final = 0.662519 4.29499e-11 Final line search alpha, max atom move = 1 4.29499e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.727 | 13.727 | 13.727 | 0.0 | 90.25 Neigh | 0.094323 | 0.094323 | 0.094323 | 0.0 | 0.62 Comm | 0.364 | 0.364 | 0.364 | 0.0 | 2.39 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.01 Other | | 1.023 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 984401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984401 -486.3306 -486.3306 66.082718 -939.75826 780.69229 357.31413 -486.3306 0 984500 -486.33115 -486.33115 -2.424244 0.53129241 -1.5215779 -6.2824464 -486.33115 0 984600 -486.33115 -486.33115 -0.3100134 0.41007548 -1.2836478 -0.056467903 -486.33115 0 984700 -486.33115 -486.33115 -0.38216565 0.14138894 0.30182667 -1.5897126 -486.33115 0 984800 -486.33115 -486.33115 -0.020206067 -0.023282778 -0.015102333 -0.022233089 -486.33115 0 984851 -486.33115 -486.33115 -0.0035901904 -0.0019076006 0.0090853117 -0.017948282 -486.33115 0 Loop time of 9.08007 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 = -486.330604711 -486.331154942 -486.331154942 Force two-norm initial, final = 1.01643 1.62836e-05 Force max component initial, final = 0.746623 1.42588e-05 Final line search alpha, max atom move = 1 1.42588e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8543 | 7.8543 | 7.8543 | 0.0 | 86.50 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 4.01 Comm | 0.27639 | 0.27639 | 0.27639 | 0.0 | 3.04 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.01 Other | | 0.5845 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 984851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984851 -486.26848 -486.26848 134.72557 -959.04659 764.88854 598.33476 -486.26848 0 984900 -486.26948 -486.26948 8.6676587 29.189046 12.029322 -15.215391 -486.26948 0 985000 -486.26951 -486.26951 -2.7529266 -1.3243052 -8.609066 1.6745912 -486.26951 0 985100 -486.26951 -486.26951 0.27684648 2.1486386 -1.9616219 0.64352283 -486.26951 0 985200 -486.26951 -486.26951 0.46309 -0.70340597 1.5008254 0.59185062 -486.26951 0 985300 -486.26951 -486.26951 0.089004225 0.10612014 0.05140246 0.10949007 -486.26951 0 985373 -486.26951 -486.26951 4.1472769e-05 0.00021841422 -0.00051708203 0.00042308612 -486.26951 0 Loop time of 10.3069 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.268478145 -486.269512117 -486.269512117 Force two-norm initial, final = 1.09675 8.81513e-07 Force max component initial, final = 0.761975 4.10736e-07 Final line search alpha, max atom move = 1 4.10736e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3666 | 9.3666 | 9.3666 | 0.0 | 90.88 Neigh | 0.19298 | 0.19298 | 0.19298 | 0.0 | 1.87 Comm | 0.23176 | 0.23176 | 0.23176 | 0.0 | 2.25 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.017449 | 0.017449 | 0.017449 | 0.0 | 0.17 Other | | 0.4979 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 985373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985373 -486.19418 -486.19418 174.58773 -913.56092 696.29172 741.03239 -486.19418 0 985400 -486.19544 -486.19544 -42.65669 -3.5169901 -87.197627 -37.255452 -486.19544 0 985500 -486.19552 -486.19552 -6.0128725 -2.6385404 -4.7188243 -10.681253 -486.19552 0 985600 -486.19553 -486.19553 -0.093796509 -0.39212916 -0.21380138 0.32454102 -486.19553 0 985700 -486.19553 -486.19553 0.15698566 0.18091373 0.21100846 0.079034801 -486.19553 0 985800 -486.19553 -486.19553 -0.061540172 -0.056816555 -0.071369946 -0.056434014 -486.19553 0 985900 -486.19553 -486.19553 3.3629625e-07 1.8888755e-05 -1.8333448e-05 4.5358239e-07 -486.19553 0 986000 -486.19553 -486.19553 1.3025621e-08 1.8411894e-08 6.7284459e-09 1.3936524e-08 -486.19553 0 986008 -486.19553 -486.19553 2.7859151e-08 -4.6745358e-08 -1.4185177e-08 1.4450799e-07 -486.19553 0 Loop time of 12.7486 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.194176811 -486.195531671 -486.195531671 Force two-norm initial, final = 1.10384 1.25131e-10 Force max component initial, final = 0.72589 1.14811e-10 Final line search alpha, max atom move = 1 1.14811e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 88.81 Neigh | 0.41865 | 0.41865 | 0.41865 | 0.0 | 3.28 Comm | 0.20688 | 0.20688 | 0.20688 | 0.0 | 1.62 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.017687 | 0.017687 | 0.017687 | 0.0 | 0.14 Other | | 0.7835 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 986008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986008 -486.11852 -486.11852 171.47994 -836.44283 612.02894 738.85372 -486.11852 0 986100 -486.11985 -486.11985 -16.600866 -22.252599 -7.5927395 -19.95726 -486.11985 0 986200 -486.11985 -486.11985 1.0309907 1.5064728 1.5054533 0.081045832 -486.11985 0 986300 -486.11985 -486.11985 0.73275899 0.75730218 1.6212063 -0.1802315 -486.11985 0 986400 -486.11985 -486.11985 0.069917524 -0.050371893 0.08488315 0.17524131 -486.11985 0 986500 -486.11985 -486.11985 -0.23286332 -0.36370659 -0.14056987 -0.1943135 -486.11985 0 986600 -486.11985 -486.11985 0.017049359 -0.000942631 -0.028760404 0.080851113 -486.11985 0 986614 -486.11985 -486.11985 -0.019709771 0.0073138142 0.012610735 -0.079053862 -486.11985 0 Loop time of 12.0374 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.118517921 -486.119846826 -486.119846826 Force two-norm initial, final = 1.03111 6.48183e-05 Force max component initial, final = 0.664678 6.28143e-05 Final line search alpha, max atom move = 1 6.28143e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 88.20 Neigh | 0.41813 | 0.41813 | 0.41813 | 0.0 | 3.47 Comm | 0.30916 | 0.30916 | 0.30916 | 0.0 | 2.57 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.18 Other | | 0.6709 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 986614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986614 -486.05055 -486.05055 172.42572 -669.08035 485.28626 701.07124 -486.05055 0 986700 -486.05162 -486.05162 7.4146881 -10.583751 24.974517 7.8532986 -486.05162 0 986800 -486.05162 -486.05162 -0.10527964 -0.58361778 -0.93133405 1.1991129 -486.05162 0 986900 -486.05163 -486.05163 -0.55103787 -0.79572509 -0.34498739 -0.51240113 -486.05163 0 987000 -486.05163 -486.05163 0.090660339 0.37229135 0.1178347 -0.21814504 -486.05163 0 987100 -486.05163 -486.05163 0.013560373 0.033152828 -0.038637224 0.046165516 -486.05163 0 987128 -486.05163 -486.05163 0.0077547198 0.0067603276 0.0067206138 0.009783218 -486.05163 0 Loop time of 10.299 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 = -486.050546522 -486.051625172 -486.051625172 Force two-norm initial, final = 0.880272 1.70085e-05 Force max component initial, final = 0.55716 7.77438e-06 Final line search alpha, max atom move = 1 7.77438e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0949 | 9.0949 | 9.0949 | 0.0 | 88.31 Neigh | 0.35417 | 0.35417 | 0.35417 | 0.0 | 3.44 Comm | 0.22112 | 0.22112 | 0.22112 | 0.0 | 2.15 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.01 Other | | 0.6274 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 987128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987128 -485.99692 -485.99692 113.93943 -522.17044 337.50744 526.48128 -485.99692 0 987200 -485.99756 -485.99756 -3.732673 -5.8187945 -2.7357019 -2.6435227 -485.99756 0 987300 -485.99757 -485.99757 0.79721276 0.67682232 1.033137 0.68167894 -485.99757 0 987400 -485.99757 -485.99757 -0.23222704 -0.030986582 -0.35837843 -0.30731612 -485.99757 0 987500 -485.99757 -485.99757 -0.024820345 -0.051625717 -0.04981093 0.026975614 -485.99757 0 987600 -485.99757 -485.99757 -2.4989996e-05 -5.4697281e-05 -4.2693743e-05 2.2421037e-05 -485.99757 0 987700 -485.99757 -485.99757 -2.2768629e-08 2.2885061e-09 -5.8249578e-08 -1.2344815e-08 -485.99757 0 987727 -485.99757 -485.99757 2.9108881e-08 4.664482e-09 7.9733451e-08 2.9287095e-09 -485.99757 0 Loop time of 11.97 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.996921354 -485.997574397 -485.997574397 Force two-norm initial, final = 0.662942 6.61123e-11 Force max component initial, final = 0.41845 6.33701e-11 Final line search alpha, max atom move = 1 6.33701e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.65 | 10.65 | 10.65 | 0.0 | 88.97 Neigh | 0.37868 | 0.37868 | 0.37868 | 0.0 | 3.16 Comm | 0.30992 | 0.30992 | 0.30992 | 0.0 | 2.59 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.01 Other | | 0.6303 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 987727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987727 -485.96223 -485.96223 69.173692 -333.85552 206.659 334.7176 -485.96223 0 987800 -485.96249 -485.96249 4.3616795 8.1700063 -18.202905 23.117937 -485.96249 0 987900 -485.9625 -485.9625 -1.6541066 -4.1899917 1.7476406 -2.5199688 -485.9625 0 988000 -485.9625 -485.9625 0.64600489 1.7163273 0.57666989 -0.35498255 -485.9625 0 988100 -485.9625 -485.9625 0.012892022 0.00053009255 0.035912476 0.0022334992 -485.9625 0 988137 -485.9625 -485.9625 -0.0019511864 -0.018445182 -0.0077656178 0.020357241 -485.9625 0 Loop time of 8.13239 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.962229854 -485.962496471 -485.962496471 Force two-norm initial, final = 0.420324 2.34648e-05 Force max component initial, final = 0.266055 1.61805e-05 Final line search alpha, max atom move = 1 1.61805e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9568 | 6.9568 | 6.9568 | 0.0 | 85.54 Neigh | 0.26028 | 0.26028 | 0.26028 | 0.0 | 3.20 Comm | 0.25588 | 0.25588 | 0.25588 | 0.0 | 3.15 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.6583 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 988137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988137 -485.94896 -485.94896 23.347245 -123.87254 71.166808 122.74747 -485.94896 0 988200 -485.949 -485.949 11.791325 22.406082 5.6843931 7.2835 -485.949 0 988300 -485.949 -485.949 0.53772328 0.2368529 -0.15158016 1.5278971 -485.949 0 988400 -485.949 -485.949 0.48482374 0.60930858 0.34045106 0.50471158 -485.949 0 988500 -485.949 -485.949 -0.0024248981 -0.31065781 -0.015806803 0.31918992 -485.949 0 988600 -485.949 -485.949 -0.0074465857 -0.0109 -0.005660948 -0.0057788089 -485.949 0 988700 -485.949 -485.949 1.5911425e-05 5.3521171e-05 1.3425555e-05 -1.9212451e-05 -485.949 0 988800 -485.949 -485.949 2.2792509e-07 1.7021598e-07 1.5402827e-08 4.9815646e-07 -485.949 0 988872 -485.949 -485.949 4.5130158e-09 6.2303482e-09 1.166108e-09 6.1425912e-09 -485.949 0 Loop time of 14.209 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 = -485.948960235 -485.949002331 -485.949002331 Force two-norm initial, final = 0.154232 1.41081e-11 Force max component initial, final = 0.0984657 4.95275e-12 Final line search alpha, max atom move = 1 4.95275e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 90.80 Neigh | 0.14308 | 0.14308 | 0.14308 | 0.0 | 1.01 Comm | 0.2753 | 0.2753 | 0.2753 | 0.0 | 1.94 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.15 Other | | 0.8665 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 988872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988872 -485.95825 -485.95825 -17.055905 107.4714 -66.446928 -92.192182 -485.95825 0 988900 -485.95828 -485.95828 8.8747117 9.9206001 8.0169797 8.6865554 -485.95828 0 989000 -485.95828 -485.95828 0.43493594 1.32331 0.93116479 -0.94966698 -485.95828 0 989100 -485.95828 -485.95828 0.17763693 0.20127047 0.099748325 0.23189199 -485.95828 0 989200 -485.95828 -485.95828 -0.0018822378 -2.4563842e-05 -0.0017375562 -0.0038845933 -485.95828 0 989300 -485.95828 -485.95828 1.8845303e-08 8.3646703e-09 3.7208215e-08 1.0963022e-08 -485.95828 0 989400 -485.95828 -485.95828 -5.6243735e-08 -9.3631973e-08 -8.1388878e-09 -6.6960343e-08 -485.95828 0 989418 -485.95828 -485.95828 -2.9046986e-10 -7.1183694e-10 3.8716628e-09 -4.0312355e-09 -485.95828 0 Loop time of 10.5738 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 = -485.958248712 -485.958278195 -485.958278195 Force two-norm initial, final = 0.128093 6.31348e-12 Force max component initial, final = 0.0854297 3.2045e-12 Final line search alpha, max atom move = 1 3.2045e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4313 | 9.4313 | 9.4313 | 0.0 | 89.19 Neigh | 0.12527 | 0.12527 | 0.12527 | 0.0 | 1.18 Comm | 0.23611 | 0.23611 | 0.23611 | 0.0 | 2.23 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.20 Other | | 0.7594 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 989418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989418 -485.98919 -485.98919 -62.934811 314.80246 -200.34734 -303.25956 -485.98919 0 989500 -485.98942 -485.98942 2.9284435 2.2685669 5.4213712 1.0953923 -485.98942 0 989600 -485.98942 -485.98942 -0.092774974 0.33613532 -0.44847241 -0.16598783 -485.98942 0 989700 -485.98942 -485.98942 -0.89236708 -0.078658289 -1.352369 -1.246074 -485.98942 0 989800 -485.98942 -485.98942 0.024321225 0.0018827211 -0.015987269 0.087068223 -485.98942 0 989900 -485.98942 -485.98942 0.00034568451 0.0055678562 -0.0053401425 0.00080933979 -485.98942 0 990000 -485.98942 -485.98942 1.3433229e-05 -3.3078995e-06 -3.9684256e-05 8.3291841e-05 -485.98942 0 990029 -485.98942 -485.98942 -2.6329258e-05 -3.351881e-05 -3.5878188e-05 -9.5907773e-06 -485.98942 0 Loop time of 12.0402 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.989190879 -485.989417682 -485.989417682 Force two-norm initial, final = 0.391404 3.98616e-08 Force max component initial, final = 0.250236 2.85204e-08 Final line search alpha, max atom move = 1 2.85204e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.502 | 10.502 | 10.502 | 0.0 | 87.22 Neigh | 0.19882 | 0.19882 | 0.19882 | 0.0 | 1.65 Comm | 0.3738 | 0.3738 | 0.3738 | 0.0 | 3.10 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.042252 | 0.042252 | 0.042252 | 0.0 | 0.35 Other | | 0.9233 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 990029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990029 -486.03949 -486.03949 -95.682378 500.74654 -315.05146 -472.74221 -486.03949 0 990100 -486.04005 -486.04005 12.04174 5.6648194 -12.007702 42.468103 -486.04005 0 990200 -486.04005 -486.04005 1.7714944 -0.026702773 5.2134242 0.12776186 -486.04005 0 990300 -486.04005 -486.04005 0.72667073 2.1360424 -0.50023423 0.54420404 -486.04005 0 990400 -486.04005 -486.04005 -0.11001853 -0.28877143 -0.11053153 0.069247386 -486.04005 0 990500 -486.04005 -486.04005 0.0051288631 0.0020632267 0.011506574 0.001816789 -486.04005 0 990583 -486.04005 -486.04005 -0.00010950047 -0.00014167345 -0.0001191239 -6.7704065e-05 -486.04005 0 Loop time of 11.093 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.039490612 -486.040054193 -486.040054193 Force two-norm initial, final = 0.616453 1.5743e-07 Force max component initial, final = 0.398028 1.12586e-07 Final line search alpha, max atom move = 1 1.12586e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7609 | 9.7609 | 9.7609 | 0.0 | 87.99 Neigh | 0.42843 | 0.42843 | 0.42843 | 0.0 | 3.86 Comm | 0.32293 | 0.32293 | 0.32293 | 0.0 | 2.91 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.5793 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 990583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990583 -486.10505 -486.10505 -136.17022 650.48146 -444.67885 -614.31325 -486.10505 0 990600 -486.10588 -486.10588 -7.6808189 -50.329294 85.980852 -58.694014 -486.10588 0 990700 -486.10602 -486.10602 5.4627696 -0.30894516 8.3884616 8.3087923 -486.10602 0 990800 -486.10602 -486.10602 1.1405181 1.5347937 0.091602456 1.7951582 -486.10602 0 990900 -486.10602 -486.10602 -1.0094445 -0.5663477 -1.1206801 -1.3413056 -486.10602 0 991000 -486.10602 -486.10602 0.0059095039 0.0061139082 -0.0066036421 0.018218246 -486.10602 0 991100 -486.10602 -486.10602 0.010513076 0.010124101 0.0075976451 0.013817483 -486.10602 0 991200 -486.10602 -486.10602 -5.5533018e-06 0.00024054781 -8.9371492e-05 -0.00016783622 -486.10602 0 991256 -486.10602 -486.10602 -1.9656401e-06 -4.797753e-06 -8.5583213e-06 7.4591539e-06 -486.10602 0 Loop time of 13.2209 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.105051336 -486.106018499 -486.106018499 Force two-norm initial, final = 0.812327 1.65191e-08 Force max component initial, final = 0.517017 6.8028e-09 Final line search alpha, max atom move = 1 6.8028e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 88.34 Neigh | 0.37578 | 0.37578 | 0.37578 | 0.0 | 2.84 Comm | 0.3226 | 0.3226 | 0.3226 | 0.0 | 2.44 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.042332 | 0.042332 | 0.042332 | 0.0 | 0.32 Other | | 0.801 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 991256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991256 -486.17944 -486.17944 -154.26683 796.64575 -567.85628 -691.58995 -486.17944 0 991300 -486.18065 -486.18065 -27.07535 -33.912369 6.9099277 -54.223609 -486.18065 0 991400 -486.18068 -486.18068 -0.72952589 -1.2170264 -1.0115632 0.040011944 -486.18068 0 991500 -486.18069 -486.18069 1.5369447 1.6633977 1.6112341 1.3362023 -486.18069 0 991600 -486.18069 -486.18069 -0.81281324 -0.76632531 -1.0084328 -0.66368165 -486.18069 0 991700 -486.18069 -486.18069 0.021562097 0.069457224 -0.021148728 0.016377796 -486.18069 0 991800 -486.18069 -486.18069 0.0016538368 0.00012607715 0.0032754981 0.001559935 -486.18069 0 991900 -486.18069 -486.18069 2.3797982e-05 7.5845333e-05 3.5174474e-05 -3.9625862e-05 -486.18069 0 992000 -486.18069 -486.18069 -1.3367991e-08 -1.3680011e-07 7.9788261e-08 1.690788e-08 -486.18069 0 992086 -486.18069 -486.18069 2.5916823e-08 4.7842004e-08 1.3827866e-08 1.6080599e-08 -486.18069 0 Loop time of 16.1645 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 = -486.179439708 -486.180685661 -486.180685661 Force two-norm initial, final = 0.971309 4.32023e-11 Force max component initial, final = 0.633134 3.80074e-11 Final line search alpha, max atom move = 1 3.80074e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.272 | 14.272 | 14.272 | 0.0 | 88.29 Neigh | 0.38956 | 0.38956 | 0.38956 | 0.0 | 2.41 Comm | 0.47648 | 0.47648 | 0.47648 | 0.0 | 2.95 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.042629 | 0.042629 | 0.042629 | 0.0 | 0.26 Other | | 0.984 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 992086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992086 -486.2536 -486.2536 -156.33932 874.07591 -643.38083 -699.71303 -486.2536 0 992100 -486.2547 -486.2547 94.937356 -141.3893 172.17247 254.0289 -486.2547 0 992200 -486.25491 -486.25491 -0.45546172 0.41652697 -5.0267423 3.2438302 -486.25491 0 992300 -486.25491 -486.25491 0.016462325 0.32975712 -0.010407963 -0.26996218 -486.25491 0 992400 -486.25491 -486.25491 0.020632247 0.146415 -0.0038861061 -0.080632153 -486.25491 0 992500 -486.25491 -486.25491 0.0041719681 0.0050215214 0.0034869144 0.0040074684 -486.25491 0 992600 -486.25491 -486.25491 2.3322924e-07 2.2351795e-07 1.7465719e-07 3.0151257e-07 -486.25491 0 992700 -486.25491 -486.25491 -8.6102196e-09 -6.730184e-09 -1.7507836e-08 -1.5926385e-09 -486.25491 0 992725 -486.25491 -486.25491 2.7591347e-10 -2.4122388e-09 1.4874568e-09 1.7525224e-09 -486.25491 0 Loop time of 12.6869 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.253601248 -486.254908405 -486.254908405 Force two-norm initial, final = 1.04381 4.73823e-12 Force max component initial, final = 0.694608 1.9161e-12 Final line search alpha, max atom move = 1 1.9161e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.16 | 11.16 | 11.16 | 0.0 | 87.96 Neigh | 0.39799 | 0.39799 | 0.39799 | 0.0 | 3.14 Comm | 0.27241 | 0.27241 | 0.27241 | 0.0 | 2.15 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.855 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 992725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992725 -486.31723 -486.31723 -145.71897 901.90552 -721.45791 -617.6045 -486.31723 0 992800 -486.31827 -486.31827 -28.311814 -18.225346 -41.136415 -25.573682 -486.31827 0 992900 -486.31829 -486.31829 -2.5707948 2.190953 -3.1212685 -6.7820688 -486.31829 0 993000 -486.31829 -486.31829 -3.3439908 -3.5749631 -4.4021079 -2.0549014 -486.31829 0 993100 -486.31829 -486.31829 -0.33414481 -0.71599024 0.78401005 -1.0704542 -486.31829 0 993200 -486.31829 -486.31829 -0.028266165 -0.023970578 -0.037803161 -0.023024756 -486.31829 0 993300 -486.31829 -486.31829 0.00020488835 -3.5367184e-05 0.00021707391 0.00043295833 -486.31829 0 993395 -486.31829 -486.31829 -3.3550852e-06 1.6648656e-05 -1.1446202e-05 -1.5267709e-05 -486.31829 0 Loop time of 13.5629 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.317229212 -486.318288526 -486.318288526 Force two-norm initial, final = 1.05361 2.07689e-08 Force max component initial, final = 0.716655 1.32231e-08 Final line search alpha, max atom move = 1 1.32231e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.749 | 11.749 | 11.749 | 0.0 | 86.63 Neigh | 0.7181 | 0.7181 | 0.7181 | 0.0 | 5.29 Comm | 0.29841 | 0.29841 | 0.29841 | 0.0 | 2.20 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.01 Other | | 0.7955 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 993395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993395 -486.35855 -486.35855 -78.872662 914.7034 -766.30753 -385.01386 -486.35855 0 993400 -486.359 -486.359 -170.91679 -199.92879 -227.45226 -85.369315 -486.359 0 993500 -486.35914 -486.35914 1.2184628 3.40206 0.37282347 -0.11949517 -486.35914 0 993600 -486.35914 -486.35914 2.4924742 1.3875179 3.4177349 2.6721698 -486.35914 0 993700 -486.35914 -486.35914 0.15569526 0.57327712 0.029349919 -0.13554127 -486.35914 0 993800 -486.35914 -486.35914 -0.015249478 -0.091360173 -0.05003482 0.095646561 -486.35914 0 993900 -486.35914 -486.35914 -2.1932556e-06 -1.9613851e-05 1.027191e-05 2.7621739e-06 -486.35914 0 993976 -486.35914 -486.35914 -5.8422258e-08 -5.4466609e-08 4.493317e-08 -1.6573334e-07 -486.35914 0 Loop time of 11.6198 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 = -486.358545221 -486.359142492 -486.359142492 Force two-norm initial, final = 1.00204 6.62584e-10 Force max component initial, final = 0.726764 1.60962e-10 Final line search alpha, max atom move = 1 1.60962e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.219 | 10.219 | 10.219 | 0.0 | 87.95 Neigh | 0.37569 | 0.37569 | 0.37569 | 0.0 | 3.23 Comm | 0.21024 | 0.21024 | 0.21024 | 0.0 | 1.81 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.19 Other | | 0.7925 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 993976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993976 -486.366 -486.366 6.6893085 836.6902 -769.79574 -46.826535 -486.366 0 994000 -486.36624 -486.36624 -0.22189014 2.9103141 -0.074289702 -3.5016948 -486.36624 0 994100 -486.36625 -486.36625 5.368326 10.083488 6.2424137 -0.22092433 -486.36625 0 994200 -486.36625 -486.36625 -0.31348041 0.61531179 -1.2080266 -0.34772637 -486.36625 0 994300 -486.36625 -486.36625 -0.034526775 0.059045938 -0.15705862 -0.0055676397 -486.36625 0 994400 -486.36625 -486.36625 -0.00067389761 -0.0062034083 -0.0035209914 0.0077027068 -486.36625 0 994500 -486.36625 -486.36625 -5.3181718e-05 -9.7413737e-05 -3.6808415e-06 -5.8450575e-05 -486.36625 0 994600 -486.36625 -486.36625 -1.000681e-08 4.2499729e-08 -9.0316321e-08 1.7796163e-08 -486.36625 0 994700 -486.36625 -486.36625 1.4573461e-08 2.9787528e-09 -6.6096108e-10 4.1402591e-08 -486.36625 0 994787 -486.36625 -486.36625 -4.0827634e-11 -3.702758e-10 9.6028985e-10 -7.1249695e-10 -486.36625 0 Loop time of 15.5396 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.366002935 -486.366246011 -486.366246011 Force two-norm initial, final = 0.904675 3.07397e-12 Force max component initial, final = 0.664751 8.37049e-13 Final line search alpha, max atom move = 1 8.37049e-13 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 88.60 Neigh | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.99 Comm | 0.2488 | 0.2488 | 0.2488 | 0.0 | 1.60 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.14 Other | | 1.347 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 994787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994787 -486.33008 -486.33008 79.405299 649.71376 -770.20002 358.70215 -486.33008 0 994800 -486.33048 -486.33048 2.3510857 39.220647 16.956792 -49.124182 -486.33048 0 994900 -486.33054 -486.33054 -0.45700376 -2.7855624 -1.4974123 2.9119635 -486.33054 0 995000 -486.33054 -486.33054 0.16499732 0.40999206 0.84212218 -0.75712229 -486.33054 0 995100 -486.33054 -486.33054 0.33963009 0.5625232 -0.83717694 1.293544 -486.33054 0 995200 -486.33054 -486.33054 0.23246709 0.28316546 0.11424863 0.2999872 -486.33054 0 995300 -486.33054 -486.33054 -0.011196965 -0.016961911 -0.005252089 -0.011376896 -486.33054 0 995400 -486.33054 -486.33054 0.00078183772 0.0003113741 0.0016374098 0.00039672922 -486.33054 0 995500 -486.33054 -486.33054 6.3789954e-08 -3.2554589e-06 4.5668857e-06 -1.120057e-06 -486.33054 0 995600 -486.33054 -486.33054 3.3572923e-08 5.9057842e-08 6.4000593e-08 -2.2339666e-08 -486.33054 0 995607 -486.33054 -486.33054 -1.5728911e-08 -1.8667308e-08 -2.879183e-08 2.7240565e-10 -486.33054 0 Loop time of 15.9053 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 = -486.330075599 -486.330541335 -486.330541335 Force two-norm initial, final = 0.85561 4.27074e-11 Force max component initial, final = 0.611926 2.28834e-11 Final line search alpha, max atom move = 1 2.28834e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.156 | 14.156 | 14.156 | 0.0 | 89.00 Neigh | 0.23385 | 0.23385 | 0.23385 | 0.0 | 1.47 Comm | 0.44794 | 0.44794 | 0.44794 | 0.0 | 2.82 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.14 Other | | 1.045 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 995607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995607 -486.24614 -486.24614 174.38626 458.62341 -739.5953 804.13066 -486.24614 0 995700 -486.24771 -486.24771 -4.7145585 -24.359283 -9.0389959 19.254603 -486.24771 0 995800 -486.24772 -486.24772 -0.66915856 6.0289833 -9.5864058 1.5499469 -486.24772 0 995900 -486.24772 -486.24772 2.6087654 1.9479089 4.3342543 1.544133 -486.24772 0 996000 -486.24772 -486.24772 -0.12296508 -0.34781008 0.26571959 -0.28680475 -486.24772 0 996100 -486.24772 -486.24772 0.029587847 0.15372838 -0.044784821 -0.020180023 -486.24772 0 996200 -486.24772 -486.24772 -0.0034242596 -0.0023053024 -0.005237044 -0.0027304323 -486.24772 0 996300 -486.24772 -486.24772 0.00011797054 0.00014763548 -1.4950985e-05 0.00022122714 -486.24772 0 996400 -486.24772 -486.24772 -1.226491e-08 -2.2302049e-08 1.4585848e-08 -2.9078529e-08 -486.24772 0 996461 -486.24772 -486.24772 2.1762354e-08 6.4002208e-08 -1.1981335e-08 1.3266187e-08 -486.24772 0 Loop time of 16.9242 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.246136254 -486.247724727 -486.247724727 Force two-norm initial, final = 0.967679 5.49341e-11 Force max component initial, final = 0.638913 5.08488e-11 Final line search alpha, max atom move = 1 5.08488e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 87.00 Neigh | 0.56063 | 0.56063 | 0.56063 | 0.0 | 3.31 Comm | 0.44707 | 0.44707 | 0.44707 | 0.0 | 2.64 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 1.19 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 996461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996461 -486.11502 -486.11502 290.83195 233.99635 -660.83526 1299.3348 -486.11502 0 996500 -486.11852 -486.11852 -33.502742 -125.45089 -14.921506 39.86417 -486.11852 0 996600 -486.11871 -486.11871 4.1752412 4.5877543 1.9293775 6.0085919 -486.11871 0 996700 -486.11871 -486.11871 2.1434192 9.0110435 -5.4180227 2.8372367 -486.11871 0 996800 -486.11871 -486.11871 0.59918392 1.0390022 1.9181682 -1.1596185 -486.11871 0 996900 -486.11871 -486.11871 0.015004665 0.012383053 -0.03023512 0.062866062 -486.11871 0 997000 -486.11871 -486.11871 -0.00089328081 9.8390135e-05 0.0010966757 -0.0038749082 -486.11871 0 997100 -486.11871 -486.11871 3.1081297e-05 -0.00025739596 -0.00013498306 0.00048562291 -486.11871 0 997200 -486.11871 -486.11871 -9.616353e-06 0.00012162731 -0.00016093222 1.0455844e-05 -486.11871 0 997300 -486.11871 -486.11871 3.4946535e-08 3.9708863e-08 7.8068124e-08 -1.2937382e-08 -486.11871 0 997344 -486.11871 -486.11871 -4.3475642e-10 -4.736141e-09 1.3191675e-08 -9.7598032e-09 -486.11871 0 Loop time of 17.0578 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.115019474 -486.118713253 -486.118713253 Force two-norm initial, final = 1.2247 2.32973e-11 Force max component initial, final = 1.03247 1.04864e-11 Final line search alpha, max atom move = 1 1.04864e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.156 | 15.156 | 15.156 | 0.0 | 88.85 Neigh | 0.54385 | 0.54385 | 0.54385 | 0.0 | 3.19 Comm | 0.40806 | 0.40806 | 0.40806 | 0.0 | 2.39 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.01 Other | | 0.9472 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 997344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997344 -485.94404 -485.94404 374.39307 -16.149159 -573.2008 1712.5292 -485.94404 0 997400 -485.95005 -485.95005 7.8451087 3.385088 21.791585 -1.6413463 -485.95005 0 997500 -485.95026 -485.95026 3.8708045 0.27930159 6.543404 4.789708 -485.95026 0 997600 -485.95026 -485.95026 0.089481928 1.2913896 -0.41320633 -0.60973753 -485.95026 0 997700 -485.95026 -485.95026 0.11889882 1.2266407 2.617212 -3.4871562 -485.95026 0 997800 -485.95026 -485.95026 -0.0085267001 -0.028644506 0.013407908 -0.010343503 -485.95026 0 997900 -485.95026 -485.95026 -0.0030464473 0.0043440555 -6.7677148e-05 -0.01341572 -485.95026 0 998000 -485.95026 -485.95026 -0.0011546724 -0.0017881135 -0.00035841814 -0.0013174856 -485.95026 0 998005 -485.95026 -485.95026 0.00090446562 0.0007747497 0.00034858352 0.0015900637 -485.95026 0 Loop time of 13.0661 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.944035966 -485.950264519 -485.950264519 Force two-norm initial, final = 1.50847 1.70748e-06 Force max component initial, final = 1.36103 1.26343e-06 Final line search alpha, max atom move = 1 1.26343e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 88.96 Neigh | 0.51429 | 0.51429 | 0.51429 | 0.0 | 3.94 Comm | 0.20121 | 0.20121 | 0.20121 | 0.0 | 1.54 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.7252 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 998005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998005 -485.74424 -485.74424 445.37622 -241.9995 -478.83855 2056.9667 -485.74424 0 998100 -485.75277 -485.75277 -17.042141 -6.9629494 -23.585539 -20.577936 -485.75277 0 998200 -485.75281 -485.75281 3.9845941 5.1728932 4.391532 2.389357 -485.75281 0 998300 -485.75281 -485.75281 -1.3508361 -1.3606945 -1.27617 -1.4156438 -485.75281 0 998400 -485.75281 -485.75281 -0.1612239 -0.13998167 -0.21025559 -0.13343444 -485.75281 0 998500 -485.75281 -485.75281 0.0010543265 0.002375646 0.0025161731 -0.0017288397 -485.75281 0 998600 -485.75281 -485.75281 1.5956726e-05 6.2959784e-05 -0.00031776046 0.00030267086 -485.75281 0 998632 -485.75281 -485.75281 -1.3061186e-05 -0.00010031432 5.4568183e-05 6.5625766e-06 -485.75281 0 Loop time of 12.6337 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.744235482 -485.752809577 -485.752809577 Force two-norm initial, final = 1.77744 9.19987e-08 Force max component initial, final = 1.63513 7.97747e-08 Final line search alpha, max atom move = 1 7.97747e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 85.82 Neigh | 0.59795 | 0.59795 | 0.59795 | 0.0 | 4.73 Comm | 0.27882 | 0.27882 | 0.27882 | 0.0 | 2.21 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.01 Other | | 0.9126 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998632 -485.52783 -485.52783 472.55492 -470.77404 -382.4737 2270.9125 -485.52783 0 998700 -485.53786 -485.53786 0.094634181 -41.969955 29.980521 12.273337 -485.53786 0 998800 -485.53801 -485.53801 0.87091084 9.7719361 -7.7266731 0.56746953 -485.53801 0 998900 -485.53801 -485.53801 1.8589397 3.7967094 3.5434576 -1.7633478 -485.53801 0 999000 -485.53801 -485.53801 -0.43793443 -0.32616005 -0.25649348 -0.73114977 -485.53801 0 999100 -485.53801 -485.53801 -0.031224717 -0.015645347 -0.071909988 -0.0061188172 -485.53801 0 999133 -485.53801 -485.53801 0.00059688459 0.0015336295 0.0003650454 -0.00010802113 -485.53801 0 Loop time of 10.2176 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.527826397 -485.538009708 -485.538009708 Force two-norm initial, final = 1.96433 3.14832e-06 Force max component initial, final = 1.80568 1.22007e-06 Final line search alpha, max atom move = 1 1.22007e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.478 | 8.478 | 8.478 | 0.0 | 82.97 Neigh | 0.77611 | 0.77611 | 0.77611 | 0.0 | 7.60 Comm | 0.24843 | 0.24843 | 0.24843 | 0.0 | 2.43 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.21 Other | | 0.6933 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 999133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999133 -485.30695 -485.30695 506.28238 -570.79956 -292.35099 2381.9977 -485.30695 0 999200 -485.31753 -485.31753 -24.45077 -27.451037 -68.471409 22.570136 -485.31753 0 999300 -485.31771 -485.31771 13.479062 10.901114 18.840042 10.69603 -485.31771 0 999400 -485.31772 -485.31772 1.8948774 1.4714349 1.9028774 2.3103199 -485.31772 0 999500 -485.31772 -485.31772 -0.12646387 -0.70352917 -0.34704463 0.67118218 -485.31772 0 999600 -485.31772 -485.31772 -0.0039474209 -0.070137299 -0.024226425 0.082521462 -485.31772 0 999700 -485.31772 -485.31772 -0.00010463097 -0.012593899 -0.0038627022 0.016142708 -485.31772 0 999800 -485.31772 -485.31772 2.1909318e-05 -6.9204171e-05 -3.0774359e-06 0.00013800956 -485.31772 0 999900 -485.31772 -485.31772 6.0757407e-07 7.5766333e-06 -7.3948905e-06 1.6409794e-06 -485.31772 0 1000000 -485.31772 -485.31772 2.2063909e-08 -3.0596754e-08 -1.1526973e-08 1.0831546e-07 -485.31772 0 1000077 -485.31772 -485.31772 1.8779004e-08 2.7475638e-08 1.0506034e-08 1.835534e-08 -485.31772 0 Loop time of 19.0869 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 = -485.306949574 -485.317722812 -485.317722812 Force two-norm initial, final = 2.0594 2.77819e-11 Force max component initial, final = 1.89457 2.18656e-11 Final line search alpha, max atom move = 1 2.18656e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.574 | 16.574 | 16.574 | 0.0 | 86.84 Neigh | 1.1424 | 1.1424 | 1.1424 | 0.0 | 5.99 Comm | 0.35029 | 0.35029 | 0.35029 | 0.0 | 1.84 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.01 Other | | 1.018 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000077 -485.09228 -485.09228 482.56268 -673.04846 -237.62728 2358.3638 -485.09228 0 1000100 -485.10134 -485.10134 -128.70815 -171.67704 -329.80251 115.35508 -485.10134 0 1000200 -485.10254 -485.10254 3.7645703 -32.810058 12.414603 31.689166 -485.10254 0 1000300 -485.10256 -485.10256 1.8683032 1.7206368 -1.2474258 5.1316988 -485.10256 0 1000400 -485.10256 -485.10256 1.4760036 0.70686275 1.9201715 1.8009766 -485.10256 0 1000500 -485.10256 -485.10256 -0.46048427 0.51476539 0.16519165 -2.0614099 -485.10256 0 1000600 -485.10256 -485.10256 0.019698949 0.044692756 0.10942102 -0.095016925 -485.10256 0 1000700 -485.10256 -485.10256 0.024338241 0.044736871 0.04563031 -0.017352457 -485.10256 0 1000800 -485.10256 -485.10256 -0.0087814707 -0.012027462 -0.012538081 -0.0017788692 -485.10256 0 1000900 -485.10256 -485.10256 1.1663026e-05 3.0669705e-05 2.6034029e-05 -2.1714657e-05 -485.10256 0 1001000 -485.10256 -485.10256 1.1522004e-07 1.3292515e-07 5.1793404e-08 1.6094158e-07 -485.10256 0 1001097 -485.10256 -485.10256 4.1715322e-08 2.683033e-08 6.8129649e-08 3.0185987e-08 -485.10256 0 Loop time of 19.9626 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.092275291 -485.102561525 -485.102561525 Force two-norm initial, final = 2.05435 6.42618e-11 Force max component initial, final = 1.87639 5.4221e-11 Final line search alpha, max atom move = 1 5.4221e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.544 | 17.544 | 17.544 | 0.0 | 87.89 Neigh | 0.71076 | 0.71076 | 0.71076 | 0.0 | 3.56 Comm | 0.40223 | 0.40223 | 0.40223 | 0.0 | 2.01 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0022745 | 0.0022745 | 0.0022745 | 0.0 | 0.01 Other | | 1.302 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1001097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001097 -485.13774 -485.13774 -84.153224 -5.2702361 133.53501 -380.72444 -485.13774 0 1001100 -485.13784 -485.13784 -53.956777 255.56922 -431.24204 13.802485 -485.13784 0 1001200 -485.13801 -485.13801 -25.886773 -27.275137 -41.480582 -8.9045983 -485.13801 0 1001300 -485.13801 -485.13801 -1.3035663 -0.044359957 -2.3278857 -1.5384533 -485.13801 0 1001400 -485.13801 -485.13801 0.00030383252 -0.080606082 0.22473624 -0.14321866 -485.13801 0 1001500 -485.13801 -485.13801 0.0010610637 0.030300739 0.0049733351 -0.032090883 -485.13801 0 1001600 -485.13801 -485.13801 2.4918144e-05 5.088718e-05 3.8027224e-05 -1.4159971e-05 -485.13801 0 1001700 -485.13801 -485.13801 1.1203312e-08 1.0706902e-08 4.0676218e-08 -1.7773184e-08 -485.13801 0 1001798 -485.13801 -485.13801 -4.746911e-09 -7.5307177e-09 -2.6726185e-09 -4.0373969e-09 -485.13801 0 Loop time of 13.6448 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.137737348 -485.138013953 -485.138013953 Force two-norm initial, final = 0.335485 1.07743e-11 Force max component initial, final = 0.303014 5.99326e-12 Final line search alpha, max atom move = 1 5.99326e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 90.61 Neigh | 0.33366 | 0.33366 | 0.33366 | 0.0 | 2.45 Comm | 0.29963 | 0.29963 | 0.29963 | 0.0 | 2.20 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.01 Other | | 0.6455 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1001798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001798 -484.93039 -484.93039 444.06778 -701.0471 -161.62346 2194.8739 -484.93039 0 1001800 -484.93129 -484.93129 473.38989 781.95401 616.98194 21.233728 -484.93129 0 1001900 -484.93914 -484.93914 25.610528 17.957625 36.198413 22.675544 -484.93914 0 1002000 -484.93915 -484.93915 -1.0310261 -0.3625803 -4.0290992 1.2986013 -484.93915 0 1002100 -484.93915 -484.93915 0.51566271 2.8424081 -1.1535749 -0.14184509 -484.93915 0 1002200 -484.93915 -484.93915 0.26218363 0.055168087 0.8355814 -0.10419859 -484.93915 0 1002279 -484.93915 -484.93915 -0.10211524 -0.047058958 -0.082912533 -0.17637422 -484.93915 0 Loop time of 9.72888 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.930392264 -484.939153965 -484.939153965 Force two-norm initial, final = 1.92407 0.000166648 Force max component initial, final = 1.74676 0.000140342 Final line search alpha, max atom move = 1 0.000140342 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0874 | 8.0874 | 8.0874 | 0.0 | 83.13 Neigh | 0.62326 | 0.62326 | 0.62326 | 0.0 | 6.41 Comm | 0.35526 | 0.35526 | 0.35526 | 0.0 | 3.65 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.6617 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1002279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002279 -484.75206 -484.75206 395.50741 -692.98361 -125.65084 2005.1567 -484.75206 0 1002300 -484.75839 -484.75839 -163.63584 -310.118 -69.911474 -110.87806 -484.75839 0 1002400 -484.75922 -484.75922 15.945064 15.09622 27.20951 5.5294611 -484.75922 0 1002500 -484.75923 -484.75923 -1.3311729 -2.5837754 3.2537404 -4.6634837 -484.75923 0 1002600 -484.75923 -484.75923 0.91263746 -0.3840227 1.8700662 1.2518689 -484.75923 0 1002700 -484.75923 -484.75923 0.24032323 0.4437488 -0.28116514 0.55838604 -484.75923 0 1002800 -484.75923 -484.75923 -0.042325147 0.0036985762 -0.17830671 0.04763269 -484.75923 0 1002900 -484.75923 -484.75923 -0.0075621284 -0.0072654066 -0.0079225156 -0.0074984629 -484.75923 0 1003000 -484.75923 -484.75923 0.001889776 0.0010005859 0.0042516429 0.00041709915 -484.75923 0 1003100 -484.75923 -484.75923 -1.8887217e-09 -1.8459402e-07 -1.7408433e-07 3.5301218e-07 -484.75923 0 1003118 -484.75923 -484.75923 -1.3281994e-08 1.0032781e-07 -1.1004563e-07 -3.012816e-08 -484.75923 0 Loop time of 16.7282 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.752056412 -484.759228719 -484.759228719 Force two-norm initial, final = 1.76834 1.27448e-10 Force max component initial, final = 1.59626 8.76235e-11 Final line search alpha, max atom move = 1 8.76235e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.553 | 14.553 | 14.553 | 0.0 | 87.00 Neigh | 0.74228 | 0.74228 | 0.74228 | 0.0 | 4.44 Comm | 0.55347 | 0.55347 | 0.55347 | 0.0 | 3.31 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0018697 | 0.0018697 | 0.0018697 | 0.0 | 0.01 Other | | 0.8772 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1003118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003118 -484.59783 -484.59783 342.89271 -614.33437 -95.937977 1738.9505 -484.59783 0 1003200 -484.60317 -484.60317 -1.1161411 2.4473853 1.190966 -6.9867746 -484.60317 0 1003300 -484.60322 -484.60322 5.4597206 9.6449794 -2.4424136 9.1765959 -484.60322 0 1003400 -484.60322 -484.60322 2.008379 6.0500687 -1.1121997 1.0872681 -484.60322 0 1003500 -484.60322 -484.60322 2.2028181 3.9939653 0.37499973 2.2394892 -484.60322 0 1003600 -484.60322 -484.60322 -0.15062736 -0.080591227 -0.080539606 -0.29075124 -484.60322 0 1003670 -484.60322 -484.60322 0.14890145 0.11526647 0.23118395 0.10025392 -484.60322 0 Loop time of 11.0853 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.597826329 -484.603223677 -484.603223677 Force two-norm initial, final = 1.53659 0.000227484 Force max component initial, final = 1.38473 0.000184127 Final line search alpha, max atom move = 1 0.000184127 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6312 | 9.6312 | 9.6312 | 0.0 | 86.88 Neigh | 0.61687 | 0.61687 | 0.61687 | 0.0 | 5.56 Comm | 0.34714 | 0.34714 | 0.34714 | 0.0 | 3.13 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.4886 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1003670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003670 -484.47092 -484.47092 285.76993 -521.11836 -65.868618 1444.2968 -484.47092 0 1003700 -484.47428 -484.47428 -193.28526 -285.01853 -216.16893 -78.668327 -484.47428 0 1003800 -484.47458 -484.47458 14.030922 11.938975 4.3385392 25.815251 -484.47458 0 1003900 -484.47459 -484.47459 -0.77194111 -3.4110844 0.016198567 1.0790625 -484.47459 0 1004000 -484.47459 -484.47459 -0.96663984 -4.4014174 -0.41302076 1.9145187 -484.47459 0 1004100 -484.47459 -484.47459 -0.25786912 -0.30027575 -0.10078826 -0.37254335 -484.47459 0 1004200 -484.47459 -484.47459 -0.027472353 -0.027543852 -0.044469475 -0.010403731 -484.47459 0 1004300 -484.47459 -484.47459 -0.0053830785 0.011608298 -0.0091407853 -0.018616748 -484.47459 0 1004400 -484.47459 -484.47459 -0.001628904 -0.001227072 -0.0013012687 -0.0023583714 -484.47459 0 1004500 -484.47459 -484.47459 2.2860402e-08 -5.7326334e-07 -7.3061444e-07 1.372459e-06 -484.47459 0 1004600 -484.47459 -484.47459 -4.9876694e-08 -5.8511714e-08 -4.0639041e-08 -5.0479326e-08 -484.47459 0 1004608 -484.47459 -484.47459 -3.3201245e-08 -6.6860664e-08 -1.5176083e-08 -1.7566987e-08 -484.47459 0 Loop time of 18.5148 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.470921879 -484.474589572 -484.474589572 Force two-norm initial, final = 1.27773 5.71395e-11 Force max component initial, final = 1.15039 5.32736e-11 Final line search alpha, max atom move = 1 5.32736e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.105 | 16.105 | 16.105 | 0.0 | 86.99 Neigh | 0.66413 | 0.66413 | 0.66413 | 0.0 | 3.59 Comm | 0.4288 | 0.4288 | 0.4288 | 0.0 | 2.32 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.12 Other | | 1.294 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1004608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004608 -484.37377 -484.37377 225.41544 -408.04798 -42.591806 1126.8861 -484.37377 0 1004700 -484.37595 -484.37595 -3.8438206 -2.1004856 -9.8439846 0.41300847 -484.37595 0 1004800 -484.37596 -484.37596 -0.088591221 -2.6281987 -0.50496358 2.8673886 -484.37596 0 1004900 -484.37596 -484.37596 -0.57964915 0.23101872 0.47862533 -2.4485915 -484.37596 0 1005000 -484.37596 -484.37596 -0.003949827 0.0050919448 0.002626313 -0.019567739 -484.37596 0 1005100 -484.37596 -484.37596 -0.00012340647 -0.00024141378 -0.00016258255 3.3776921e-05 -484.37596 0 1005200 -484.37596 -484.37596 -8.9704614e-07 9.9210369e-06 3.7171693e-06 -1.6329345e-05 -484.37596 0 1005300 -484.37596 -484.37596 2.5170361e-08 -1.0577226e-08 5.8764572e-09 8.0211853e-08 -484.37596 0 1005338 -484.37596 -484.37596 -4.1057809e-09 5.8759272e-08 -7.028606e-08 -7.9055479e-10 -484.37596 0 Loop time of 14.4415 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.37377454 -484.375959885 -484.375959885 Force two-norm initial, final = 0.995805 8.18864e-11 Force max component initial, final = 0.897759 5.60019e-11 Final line search alpha, max atom move = 1 5.60019e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.993 | 12.993 | 12.993 | 0.0 | 89.97 Neigh | 0.48594 | 0.48594 | 0.48594 | 0.0 | 3.36 Comm | 0.37329 | 0.37329 | 0.37329 | 0.0 | 2.58 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.01 Other | | 0.5875 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1005338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005338 -484.30802 -484.30802 172.76365 -258.36433 -14.845743 791.50102 -484.30802 0 1005400 -484.30905 -484.30905 -1.8172819 -7.1175686 7.7131611 -6.0474383 -484.30905 0 1005500 -484.30906 -484.30906 -2.297801 -3.5378046 -3.5804187 0.22482011 -484.30906 0 1005600 -484.30907 -484.30907 -0.49887783 -1.4955199 -0.81806864 0.81695507 -484.30907 0 1005700 -484.30907 -484.30907 -0.0019368243 -0.0057060127 0.0041834915 -0.0042879516 -484.30907 0 1005789 -484.30907 -484.30907 1.3457005e-05 -0.00013719086 0.00041193107 -0.0002343692 -484.30907 0 Loop time of 9.00612 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.308022364 -484.309065724 -484.309065724 Force two-norm initial, final = 0.690779 1.01509e-06 Force max component initial, final = 0.630674 3.28261e-07 Final line search alpha, max atom move = 1 3.28261e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0369 | 8.0369 | 8.0369 | 0.0 | 89.24 Neigh | 0.33815 | 0.33815 | 0.33815 | 0.0 | 3.75 Comm | 0.17107 | 0.17107 | 0.17107 | 0.0 | 1.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.19 Other | | 0.4424 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1005789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005789 -484.27459 -484.27459 73.075848 -142.84123 -19.586317 381.65509 -484.27459 0 1005800 -484.27481 -484.27481 -43.008289 -53.030592 -10.99418 -65.000096 -484.27481 0 1005900 -484.27486 -484.27486 -3.9803734 -2.5102534 -5.3860262 -4.0448406 -484.27486 0 1006000 -484.27487 -484.27487 -5.9916756 -6.6299466 -3.356171 -7.9889092 -484.27487 0 1006100 -484.27487 -484.27487 0.25926328 -1.0621049 0.63583332 1.2040614 -484.27487 0 1006200 -484.27487 -484.27487 -0.12640601 -0.48993609 -0.14551241 0.25623047 -484.27487 0 1006279 -484.27487 -484.27487 -0.0019939923 -0.0013162676 -0.0011210576 -0.0035446518 -484.27487 0 Loop time of 9.55563 on 1 procs for 490 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.274585814 -484.274868204 -484.274868204 Force two-norm initial, final = 0.340349 4.24867e-06 Force max component initial, final = 0.304144 2.82471e-06 Final line search alpha, max atom move = 1 2.82471e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.436 | 8.436 | 8.436 | 0.0 | 88.28 Neigh | 0.15256 | 0.15256 | 0.15256 | 0.0 | 1.60 Comm | 0.30652 | 0.30652 | 0.30652 | 0.0 | 3.21 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.01 Other | | 0.6593 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1006279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006279 -484.27351 -484.27351 14.786474 8.5089353 -2.3881733 38.238659 -484.27351 0 1006300 -484.27353 -484.27353 -2.5402847 2.7516143 -6.6586455 -3.7138229 -484.27353 0 1006400 -484.27354 -484.27354 0.57944079 3.1300099 -1.7002186 0.30853106 -484.27354 0 1006500 -484.27354 -484.27354 1.5051808 0.27220044 4.2849298 -0.041587747 -484.27354 0 1006600 -484.27354 -484.27354 -0.26208305 0.20784025 -0.18339296 -0.81069644 -484.27354 0 1006700 -484.27354 -484.27354 -0.18813517 -0.052206622 -0.37345832 -0.13874057 -484.27354 0 1006725 -484.27354 -484.27354 -0.00049861834 -0.012180388 0.0056510626 0.0050334699 -484.27354 0 Loop time of 8.60297 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.273513269 -484.273536958 -484.273536958 Force two-norm initial, final = 0.0413893 2.56422e-05 Force max component initial, final = 0.0304745 9.70727e-06 Final line search alpha, max atom move = 1 9.70727e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8335 | 7.8335 | 7.8335 | 0.0 | 91.06 Neigh | 0.13197 | 0.13197 | 0.13197 | 0.0 | 1.53 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 1.56 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.01 Other | | 0.5024 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1006725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006725 -484.3048 -484.3048 -83.068908 125.69109 0.56052274 -375.45834 -484.3048 0 1006800 -484.30503 -484.30503 6.9647499 0.63447843 14.229422 6.0303498 -484.30503 0 1006900 -484.30504 -484.30504 -0.45188746 -0.93185932 4.2694119 -4.6932149 -484.30504 0 1007000 -484.30504 -484.30504 0.1030256 -0.48932681 1.6167952 -0.81839155 -484.30504 0 1007100 -484.30504 -484.30504 -0.92877203 -0.85564561 -0.80269373 -1.1279767 -484.30504 0 1007200 -484.30504 -484.30504 -0.070739192 -0.25544199 -0.076948202 0.12017262 -484.30504 0 1007300 -484.30504 -484.30504 -0.00017126397 -0.00038984596 2.3074009e-05 -0.00014701997 -484.30504 0 1007400 -484.30504 -484.30504 -3.9790493e-06 2.1926564e-06 -1.0089082e-05 -4.0407222e-06 -484.30504 0 1007477 -484.30504 -484.30504 1.0948386e-07 2.8693735e-08 3.0318312e-09 2.9672601e-07 -484.30504 0 Loop time of 14.8858 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.304800485 -484.305043103 -484.305043103 Force two-norm initial, final = 0.328392 2.79226e-10 Force max component initial, final = 0.299226 2.36483e-10 Final line search alpha, max atom move = 1 2.36483e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 87.64 Neigh | 0.47071 | 0.47071 | 0.47071 | 0.0 | 3.16 Comm | 0.46041 | 0.46041 | 0.46041 | 0.0 | 3.09 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.15 Other | | 0.8867 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1007477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007477 -484.36794 -484.36794 -141.6648 264.94585 19.061267 -709.00151 -484.36794 0 1007500 -484.36871 -484.36871 -65.600537 -189.81713 -69.785021 62.800543 -484.36871 0 1007600 -484.36884 -484.36884 6.5134674 21.409921 1.1588938 -3.0284128 -484.36884 0 1007700 -484.36885 -484.36885 -2.1625685 -2.3366885 -3.9912586 -0.1597584 -484.36885 0 1007800 -484.36885 -484.36885 -0.063070311 -0.33187756 0.0088174269 0.1338492 -484.36885 0 1007900 -484.36885 -484.36885 -0.00034890146 -0.0014539299 -0.0018802746 0.0022875001 -484.36885 0 1008000 -484.36885 -484.36885 -2.1776154e-05 -0.00014852426 -0.00015928511 0.00024248091 -484.36885 0 1008100 -484.36885 -484.36885 -4.7654144e-07 -4.1239909e-07 -1.4149632e-07 -8.757289e-07 -484.36885 0 1008200 -484.36885 -484.36885 1.3574286e-08 1.6232873e-07 -8.2728094e-08 -3.8877776e-08 -484.36885 0 1008300 -484.36885 -484.36885 -1.743985e-08 -1.1981083e-08 -2.3087365e-08 -1.7251104e-08 -484.36885 0 1008353 -484.36885 -484.36885 3.6180737e-09 9.6807891e-09 2.1458417e-09 -9.724098e-10 -484.36885 0 Loop time of 17.313 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.367941721 -484.368846941 -484.368846941 Force two-norm initial, final = 0.628843 1.05049e-11 Force max component initial, final = 0.565012 7.71336e-12 Final line search alpha, max atom move = 1 7.71336e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.218 | 15.218 | 15.218 | 0.0 | 87.90 Neigh | 0.50591 | 0.50591 | 0.50591 | 0.0 | 2.92 Comm | 0.48674 | 0.48674 | 0.48674 | 0.0 | 2.81 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 1.1 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1008353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008353 -484.46226 -484.46226 -209.77692 383.69868 38.669109 -1051.6985 -484.46226 0 1008400 -484.46412 -484.46412 -11.088437 33.033088 -144.4946 78.1962 -484.46412 0 1008500 -484.46425 -484.46425 -2.2719638 7.1401374 -16.49356 2.5375313 -484.46425 0 1008600 -484.46425 -484.46425 0.20892876 0.11727701 0.17033287 0.33917641 -484.46425 0 1008700 -484.46425 -484.46425 0.05980171 0.032140783 0.095740011 0.051524336 -484.46425 0 1008800 -484.46425 -484.46425 4.7071122e-06 8.282323e-06 3.964437e-08 5.7993694e-06 -484.46425 0 1008900 -484.46425 -484.46425 -5.7369619e-08 5.8501349e-08 -1.2825775e-07 -1.0235246e-07 -484.46425 0 1008947 -484.46425 -484.46425 -1.376583e-07 -1.7061697e-07 -6.9368282e-08 -1.7298965e-07 -484.46425 0 Loop time of 11.7824 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.462256109 -484.464250189 -484.464250189 Force two-norm initial, final = 0.930033 2.02294e-10 Force max component initial, final = 0.838019 1.37851e-10 Final line search alpha, max atom move = 1 1.37851e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.548 | 10.548 | 10.548 | 0.0 | 89.52 Neigh | 0.27583 | 0.27583 | 0.27583 | 0.0 | 2.34 Comm | 0.19787 | 0.19787 | 0.19787 | 0.0 | 1.68 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.18 Other | | 0.7387 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1008947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008947 -484.58645 -484.58645 -293.72774 464.84569 41.78905 -1387.818 -484.58645 0 1009000 -484.58969 -484.58969 -62.024776 -199.7784 23.388746 -9.684672 -484.58969 0 1009100 -484.5899 -484.5899 18.16051 -2.1293873 43.306838 13.304081 -484.5899 0 1009200 -484.58991 -484.58991 0.051806182 -1.5623734 0.94025807 0.77753385 -484.58991 0 1009300 -484.58991 -484.58991 0.079352688 -0.26554525 0.24443938 0.25916393 -484.58991 0 1009400 -484.58991 -484.58991 0.00063663333 0.0021307704 -7.7292207e-05 -0.00014357818 -484.58991 0 1009500 -484.58991 -484.58991 2.1401795e-07 1.3137607e-06 -5.9901575e-07 -7.2691101e-08 -484.58991 0 1009600 -484.58991 -484.58991 1.0802251e-07 -1.532802e-08 1.767388e-07 1.6265675e-07 -484.58991 0 1009700 -484.58991 -484.58991 -2.8079267e-09 -2.0698675e-09 -8.7031973e-09 2.3492848e-09 -484.58991 0 1009720 -484.58991 -484.58991 -4.9239964e-09 -2.5790986e-09 -1.9171266e-09 -1.0275764e-08 -484.58991 0 Loop time of 15.7813 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.58644633 -484.589906024 -484.589906024 Force two-norm initial, final = 1.21538 9.30544e-12 Force max component initial, final = 1.10567 8.18727e-12 Final line search alpha, max atom move = 1 8.18727e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 85.55 Neigh | 0.87595 | 0.87595 | 0.87595 | 0.0 | 5.55 Comm | 0.49612 | 0.49612 | 0.49612 | 0.0 | 3.14 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 0.907 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 112 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 : 1009720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009720 -484.73834 -484.73834 -330.1158 571.18774 73.659668 -1635.1948 -484.73834 0 1009800 -484.74326 -484.74326 -25.884355 93.286444 -76.738472 -94.201037 -484.74326 0 1009900 -484.74339 -484.74339 -0.19914411 -1.0464458 -0.64087906 1.0898925 -484.74339 0 1010000 -484.74339 -484.74339 -0.098622062 0.31920668 -0.027266079 -0.58780679 -484.74339 0 1010100 -484.74339 -484.74339 -0.35401189 1.3688626 -2.2898481 -0.14105021 -484.74339 0 1010200 -484.74339 -484.74339 -0.018212007 -0.022438074 -0.0888216 0.056623652 -484.74339 0 1010300 -484.74339 -484.74339 -0.014593724 0.0097662012 0.094187796 -0.14773517 -484.74339 0 1010400 -484.74339 -484.74339 -0.027258436 -0.22049565 0.041033533 0.09768681 -484.74339 0 1010500 -484.74339 -484.74339 -0.0033267887 0.029233541 -0.0013291461 -0.037884761 -484.74339 0 1010600 -484.74339 -484.74339 -8.2125826e-05 -4.2880271e-05 -6.7460354e-05 -0.00013603685 -484.74339 0 1010700 -484.74339 -484.74339 -2.0229963e-08 -2.536882e-08 -5.4838754e-08 1.9517684e-08 -484.74339 0 1010701 -484.74339 -484.74339 -3.1316582e-07 -1.0333053e-06 1.0589138e-07 -1.2083537e-08 -484.74339 0 Loop time of 19.3907 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.738336355 -484.743388708 -484.743388708 Force two-norm initial, final = 1.44086 8.39561e-10 Force max component initial, final = 1.30246 8.22694e-10 Final line search alpha, max atom move = 1 8.22694e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 87.88 Neigh | 0.68821 | 0.68821 | 0.68821 | 0.0 | 3.55 Comm | 0.57251 | 0.57251 | 0.57251 | 0.0 | 2.95 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.01 Other | | 1.087 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 76 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 : 1010701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010701 -484.91467 -484.91467 -370.22718 650.00721 110.53016 -1871.2189 -484.91467 0 1010800 -484.92124 -484.92124 -12.906411 -27.449553 11.751192 -23.020873 -484.92124 0 1010900 -484.92137 -484.92137 -3.2934462 -1.3895032 -8.1803596 -0.3104756 -484.92137 0 1011000 -484.92137 -484.92137 -2.4631695 -3.1556081 -3.699695 -0.53420546 -484.92137 0 1011100 -484.92137 -484.92137 -0.28679331 -0.35187194 -0.37989137 -0.1286166 -484.92137 0 1011200 -484.92137 -484.92137 0.045232417 0.2483311 0.12165585 -0.2342897 -484.92137 0 1011281 -484.92137 -484.92137 -0.0040974778 -0.0050927193 -0.0057107948 -0.0014889192 -484.92137 0 Loop time of 12.0226 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.914666239 -484.921372068 -484.921372068 Force two-norm initial, final = 1.64893 8.29346e-06 Force max component initial, final = 1.49008 4.54663e-06 Final line search alpha, max atom move = 1 4.54663e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.265 | 10.265 | 10.265 | 0.0 | 85.38 Neigh | 0.78897 | 0.78897 | 0.78897 | 0.0 | 6.56 Comm | 0.32549 | 0.32549 | 0.32549 | 0.0 | 2.71 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.6416 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011281 -485.11102 -485.11102 -424.28254 630.20656 140.07879 -2043.133 -485.11102 0 1011300 -485.11784 -485.11784 -247.53949 -351.49475 -290.98854 -100.13517 -485.11784 0 1011400 -485.1192 -485.1192 6.1229966 11.043888 7.0386313 0.28647061 -485.1192 0 1011500 -485.11923 -485.11923 6.8015932 5.0150171 11.218091 4.1716711 -485.11923 0 1011600 -485.11923 -485.11923 -0.88621506 2.2061723 -0.96286785 -3.9019496 -485.11923 0 1011700 -485.11923 -485.11923 -0.00087723037 -0.0034509356 0.0015726927 -0.00075344825 -485.11923 0 1011800 -485.11923 -485.11923 -4.1008477e-08 -2.4037774e-05 2.126026e-05 2.6544886e-06 -485.11923 0 1011900 -485.11923 -485.11923 4.6277989e-09 -1.3938565e-06 1.7556715e-06 -3.4793155e-07 -485.11923 0 1012000 -485.11923 -485.11923 -8.8249204e-09 -6.4928759e-09 -3.1128758e-08 1.1146872e-08 -485.11923 0 1012023 -485.11923 -485.11923 9.0989975e-10 -1.1205471e-08 -2.4670948e-09 1.6402265e-08 -485.11923 0 Loop time of 14.9751 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.111022083 -485.119230243 -485.119230243 Force two-norm initial, final = 1.78337 1.60426e-11 Force max component initial, final = 1.62652 1.30598e-11 Final line search alpha, max atom move = 1 1.30598e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 86.11 Neigh | 0.62283 | 0.62283 | 0.62283 | 0.0 | 4.16 Comm | 0.45866 | 0.45866 | 0.45866 | 0.0 | 3.06 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.01 Other | | 0.9972 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1012023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012023 -485.321 -485.321 -451.37293 609.32881 192.14669 -2155.5943 -485.321 0 1012100 -485.32999 -485.32999 -18.523705 29.839646 -91.437414 6.0266541 -485.32999 0 1012200 -485.33031 -485.33031 6.1265422 4.3174356 4.9572023 9.1049888 -485.33031 0 1012300 -485.33031 -485.33031 -0.35362774 -0.70885694 -0.2653778 -0.086648486 -485.33031 0 1012400 -485.33031 -485.33031 0.023912454 -0.097304349 0.25070586 -0.081664154 -485.33031 0 1012500 -485.33031 -485.33031 -0.015582095 -0.036174101 -0.0023951812 -0.0081770042 -485.33031 0 1012600 -485.33031 -485.33031 6.5811807e-05 0.00044046468 0.00062905426 -0.00087208352 -485.33031 0 1012700 -485.33031 -485.33031 8.7196383e-05 0.00010591534 0.00017032627 -1.4652458e-05 -485.33031 0 1012800 -485.33031 -485.33031 1.2887527e-07 -6.593042e-07 -3.9249095e-07 1.438421e-06 -485.33031 0 1012900 -485.33031 -485.33031 -4.2720435e-08 -8.1741969e-08 -1.764395e-08 -2.8775387e-08 -485.33031 0 1013000 -485.33031 -485.33031 -2.1170382e-08 -6.2657942e-08 2.7442974e-08 -2.8296179e-08 -485.33031 0 1013100 -485.33031 -485.33031 1.9730316e-08 2.3423474e-08 2.7273632e-08 8.4938405e-09 -485.33031 0 1013113 -485.33031 -485.33031 -1.3842081e-08 -1.5485198e-08 -1.981378e-08 -6.2272638e-09 -485.33031 0 Loop time of 21.5958 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.320998894 -485.330309404 -485.330309404 Force two-norm initial, final = 1.87198 2.18458e-11 Force max component initial, final = 1.71552 1.57644e-11 Final line search alpha, max atom move = 1 1.57644e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 87.95 Neigh | 0.68148 | 0.68148 | 0.68148 | 0.0 | 3.16 Comm | 0.63179 | 0.63179 | 0.63179 | 0.0 | 2.93 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.01 Other | | 1.287 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1013113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013113 -485.5364 -485.5364 -444.8165 549.07778 254.29927 -2137.8265 -485.5364 0 1013200 -485.54581 -485.54581 23.71428 17.984254 16.78311 36.375478 -485.54581 0 1013300 -485.54597 -485.54597 2.3837594 -0.41437176 6.5857333 0.97991659 -485.54597 0 1013400 -485.54597 -485.54597 -0.57856873 0.80135449 -1.6198822 -0.91717853 -485.54597 0 1013500 -485.54597 -485.54597 -0.00022809497 0.0020011758 -0.0037963045 0.0011108438 -485.54597 0 1013600 -485.54597 -485.54597 -1.4515457e-06 1.4271998e-05 -2.9455094e-05 1.0828459e-05 -485.54597 0 1013660 -485.54597 -485.54597 -2.4520604e-08 -2.3670935e-08 -5.6414413e-08 6.5235374e-09 -485.54597 0 Loop time of 11.3705 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.5363993 -485.545974601 -485.545974601 Force two-norm initial, final = 1.85349 1.17862e-10 Force max component initial, final = 1.70083 4.48699e-11 Final line search alpha, max atom move = 1 4.48699e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5988 | 9.5988 | 9.5988 | 0.0 | 84.42 Neigh | 0.91598 | 0.91598 | 0.91598 | 0.0 | 8.06 Comm | 0.2446 | 0.2446 | 0.2446 | 0.0 | 2.15 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.01 Other | | 0.6097 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 103 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 : 1013660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013660 -485.74663 -485.74663 -433.51312 436.05709 319.74314 -2056.3396 -485.74663 0 1013700 -485.75491 -485.75491 25.099495 -25.293509 70.789224 29.802771 -485.75491 0 1013800 -485.75567 -485.75567 -14.951801 -6.0444524 -17.804506 -21.006446 -485.75567 0 1013900 -485.75571 -485.75571 1.853276 2.3086426 4.264928 -1.0137426 -485.75571 0 1014000 -485.75571 -485.75571 0.79011171 -1.2747968 1.2145223 2.4306096 -485.75571 0 1014100 -485.75571 -485.75571 0.061337544 -0.020392878 -0.0043478497 0.20875336 -485.75571 0 1014200 -485.75571 -485.75571 0.079594394 0.14201875 0.041919738 0.05484469 -485.75571 0 1014300 -485.75571 -485.75571 0.0051100414 0.011918509 -0.01840275 0.021814365 -485.75571 0 1014400 -485.75571 -485.75571 -0.0046205612 -0.00072260475 -0.00017740153 -0.012961677 -485.75571 0 1014500 -485.75571 -485.75571 0.012149758 0.012420987 0.017481528 0.0065467597 -485.75571 0 1014600 -485.75571 -485.75571 -0.001236087 -0.0022642044 -0.002743551 0.0012994944 -485.75571 0 1014700 -485.75571 -485.75571 -0.00012701801 4.9655981e-06 -2.089238e-05 -0.00036512725 -485.75571 0 1014800 -485.75571 -485.75571 -7.2635184e-09 -4.931649e-07 2.2361958e-06 -1.7648214e-06 -485.75571 0 1014900 -485.75571 -485.75571 1.9954754e-09 -1.7139431e-08 1.3885895e-08 9.2399626e-09 -485.75571 0 1014965 -485.75571 -485.75571 -5.5796293e-09 -1.0341983e-08 -1.4358118e-08 7.9612136e-09 -485.75571 0 Loop time of 25.8099 on 1 procs for 1305 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.746631725 -485.755707405 -485.755707405 Force two-norm initial, final = 1.77494 1.64336e-11 Force max component initial, final = 1.63549 1.14161e-11 Final line search alpha, max atom move = 1 1.14161e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.846 | 22.846 | 22.846 | 0.0 | 88.52 Neigh | 0.55114 | 0.55114 | 0.55114 | 0.0 | 2.14 Comm | 0.75958 | 0.75958 | 0.75958 | 0.0 | 2.94 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.023263 | 0.023263 | 0.023263 | 0.0 | 0.09 Other | | 1.63 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014965 -485.93985 -485.93985 -394.72684 263.12539 408.86295 -1856.1689 -485.93985 0 1015000 -485.94686 -485.94686 -28.654942 -72.293054 5.420977 -19.09275 -485.94686 0 1015100 -485.9474 -485.9474 18.541645 13.85858 19.252563 22.513793 -485.9474 0 1015200 -485.94741 -485.94741 -0.78490543 -1.1073901 1.0980458 -2.345372 -485.94741 0 1015300 -485.94741 -485.94741 -0.81461081 -2.2356813 -1.8736238 1.6654727 -485.94741 0 1015400 -485.94741 -485.94741 0.0083947644 0.13900055 0.16756834 -0.2813846 -485.94741 0 1015500 -485.94741 -485.94741 -0.15427265 -0.31960092 -0.13922427 -0.0039927411 -485.94741 0 1015585 -485.94741 -485.94741 0.010099603 -0.00069900901 0.05123619 -0.020238373 -485.94741 0 Loop time of 12.6883 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.939846917 -485.947410606 -485.947410606 Force two-norm initial, final = 1.60293 6.10656e-05 Force max component initial, final = 1.47585 4.0725e-05 Final line search alpha, max atom move = 1 4.0725e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 86.42 Neigh | 0.66105 | 0.66105 | 0.66105 | 0.0 | 5.21 Comm | 0.20435 | 0.20435 | 0.20435 | 0.0 | 1.61 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.17 Other | | 0.8352 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1015585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015585 -486.10334 -486.10334 -344.17269 34.148653 497.18821 -1563.8549 -486.10334 0 1015600 -486.10777 -486.10777 -72.124045 -151.9178 -262.71534 198.26101 -486.10777 0 1015700 -486.10878 -486.10878 -2.810117 28.073551 -14.44285 -22.061052 -486.10878 0 1015800 -486.10879 -486.10879 3.0299237 5.7635421 1.3574911 1.9687378 -486.10879 0 1015900 -486.10879 -486.10879 2.8152281 0.04054511 5.14995 3.2551892 -486.10879 0 1016000 -486.10879 -486.10879 0.69848517 -0.62000597 1.0719331 1.6435284 -486.10879 0 1016100 -486.10879 -486.10879 -0.084515123 -0.095593618 -0.073688572 -0.08426318 -486.10879 0 1016200 -486.10879 -486.10879 -0.00091331555 -0.014852888 0.010508157 0.0016047838 -486.10879 0 1016300 -486.10879 -486.10879 -1.3881625e-05 -6.5841829e-06 6.2284651e-05 -9.7345344e-05 -486.10879 0 1016400 -486.10879 -486.10879 8.1505015e-09 -7.8380932e-09 1.303233e-08 1.9257268e-08 -486.10879 0 1016482 -486.10879 -486.10879 -8.9403351e-09 -8.2401406e-09 -1.204396e-09 -1.7376469e-08 -486.10879 0 Loop time of 17.9015 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.103341918 -486.108786984 -486.108786984 Force two-norm initial, final = 1.3693 1.64623e-11 Force max component initial, final = 1.24312 1.38155e-11 Final line search alpha, max atom move = 1 1.38155e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.713 | 15.713 | 15.713 | 0.0 | 87.78 Neigh | 0.62331 | 0.62331 | 0.62331 | 0.0 | 3.48 Comm | 0.33118 | 0.33118 | 0.33118 | 0.0 | 1.85 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.01 Other | | 1.231 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1016482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016482 -486.22681 -486.22681 -263.28531 -203.72102 586.03536 -1172.1703 -486.22681 0 1016500 -486.2293 -486.2293 116.56067 152.7139 137.26128 59.706848 -486.2293 0 1016600 -486.22992 -486.22992 -18.634607 -44.443707 -16.431993 4.9718786 -486.22992 0 1016700 -486.22994 -486.22994 -2.1200848 -15.088515 4.997096 3.731165 -486.22994 0 1016800 -486.22994 -486.22994 2.6066447 1.8513535 1.4020162 4.5665642 -486.22994 0 1016900 -486.22994 -486.22994 0.048123323 0.25282703 -0.046127912 -0.062329154 -486.22994 0 1017000 -486.22994 -486.22994 0.0089260299 0.0046030166 -0.0092496606 0.031424734 -486.22994 0 1017100 -486.22994 -486.22994 0.0001532762 0.00084551487 -0.0015002453 0.001114559 -486.22994 0 1017200 -486.22994 -486.22994 -5.5498055e-05 -5.6521045e-05 -5.5388883e-05 -5.4584238e-05 -486.22994 0 1017300 -486.22994 -486.22994 1.0285699e-08 5.9592804e-09 1.163213e-08 1.3265687e-08 -486.22994 0 1017318 -486.22994 -486.22994 -9.0293666e-09 -8.9385667e-09 -1.2659941e-08 -5.489592e-09 -486.22994 0 Loop time of 16.7648 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.226811659 -486.229942998 -486.229942998 Force two-norm initial, final = 1.09969 1.78505e-11 Force max component initial, final = 0.93157 1.00578e-11 Final line search alpha, max atom move = 1 1.00578e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 86.48 Neigh | 0.8263 | 0.8263 | 0.8263 | 0.0 | 4.93 Comm | 0.51048 | 0.51048 | 0.51048 | 0.0 | 3.04 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.01 Other | | 0.9281 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 88 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 : 1017318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017318 -486.30338 -486.30338 -157.64924 -408.31807 656.401 -721.03064 -486.30338 0 1017400 -486.30465 -486.30465 17.211498 14.031629 32.756653 4.8462126 -486.30465 0 1017500 -486.30466 -486.30466 -2.8538171 0.72968158 -1.9635907 -7.3275422 -486.30466 0 1017600 -486.30466 -486.30466 0.270791 -0.6875371 -0.83087463 2.3307847 -486.30466 0 1017700 -486.30466 -486.30466 0.012493064 0.031299119 0.011315421 -0.0051353473 -486.30466 0 1017800 -486.30466 -486.30466 -0.0024025686 0.0031660242 -0.0035433944 -0.0068303355 -486.30466 0 Loop time of 9.7755 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.303375717 -486.304662488 -486.304662488 Force two-norm initial, final = 0.862473 6.77366e-06 Force max component initial, final = 0.572944 5.42807e-06 Final line search alpha, max atom move = 1 5.42807e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4522 | 8.4522 | 8.4522 | 0.0 | 86.46 Neigh | 0.50254 | 0.50254 | 0.50254 | 0.0 | 5.14 Comm | 0.20286 | 0.20286 | 0.20286 | 0.0 | 2.08 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.22 Other | | 0.5962 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1017800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017800 -486.3322 -486.3322 -59.12493 -623.11816 703.99788 -258.2545 -486.3322 0 1017900 -486.33252 -486.33252 -0.43434586 -0.8721396 -3.1042476 2.6733496 -486.33252 0 1018000 -486.33252 -486.33252 0.5156855 -4.1694171 3.0046107 2.7118628 -486.33252 0 1018100 -486.33252 -486.33252 0.75862751 0.97686443 0.95526518 0.34375292 -486.33252 0 1018200 -486.33252 -486.33252 -0.013019899 -0.020196932 0.01064285 -0.029505616 -486.33252 0 1018300 -486.33252 -486.33252 -0.0001417872 -0.00015375302 -7.3648358e-06 -0.00026424374 -486.33252 0 1018400 -486.33252 -486.33252 -9.7469643e-06 -1.5451984e-05 -4.4259208e-06 -9.3629886e-06 -486.33252 0 1018500 -486.33252 -486.33252 -5.0763423e-08 3.9738355e-07 -7.5941584e-07 2.0974202e-07 -486.33252 0 1018600 -486.33252 -486.33252 -3.1286303e-08 -2.4820724e-08 -4.5545821e-08 -2.3492365e-08 -486.33252 0 1018644 -486.33252 -486.33252 3.6788698e-09 8.4619323e-09 1.0561811e-08 -7.987134e-09 -486.33252 0 Loop time of 16.4996 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.332198834 -486.332523884 -486.332523884 Force two-norm initial, final = 0.778556 1.32318e-11 Force max component initial, final = 0.559359 8.38916e-12 Final line search alpha, max atom move = 1 8.38916e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.725 | 14.725 | 14.725 | 0.0 | 89.24 Neigh | 0.23566 | 0.23566 | 0.23566 | 0.0 | 1.43 Comm | 0.42375 | 0.42375 | 0.42375 | 0.0 | 2.57 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 0.01 Other | | 1.113 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1018644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018644 -486.31773 -486.31773 12.387107 -831.04384 728.48846 139.7167 -486.31773 0 1018700 -486.318 -486.318 2.0437364 2.7002647 1.6345706 1.7963738 -486.318 0 1018800 -486.318 -486.318 -1.2666578 -1.1997506 -1.7721598 -0.8280631 -486.318 0 1018900 -486.318 -486.318 -0.97362059 -1.3108353 -0.54056909 -1.0694574 -486.318 0 1019000 -486.318 -486.318 -0.32907541 -1.0041485 -2.5113616 2.5282839 -486.318 0 1019100 -486.318 -486.318 0.15195294 0.40933837 0.016337039 0.030183414 -486.318 0 1019200 -486.318 -486.318 0.0069151817 0.0029748438 0.0089665119 0.0088041893 -486.318 0 1019279 -486.318 -486.318 -0.001370843 -0.00095209456 -0.00024252047 -0.002917914 -486.318 0 Loop time of 12.4404 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.317728025 -486.318001564 -486.318001564 Force two-norm initial, final = 0.886422 2.45201e-06 Force max component initial, final = 0.660281 2.31826e-06 Final line search alpha, max atom move = 1 2.31826e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.171 | 11.171 | 11.171 | 0.0 | 89.80 Neigh | 0.22349 | 0.22349 | 0.22349 | 0.0 | 1.80 Comm | 0.28081 | 0.28081 | 0.28081 | 0.0 | 2.26 Output | 0.012196 | 0.012196 | 0.012196 | 0.0 | 0.10 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.01 Other | | 0.7511 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1019279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019279 -486.26928 -486.26928 99.978084 -918.52416 748.6048 469.85361 -486.26928 0 1019300 -486.26995 -486.26995 -89.782333 -150.89876 4.7760681 -123.22431 -486.26995 0 1019400 -486.27001 -486.27001 -1.8891872 -3.0038195 -0.29000745 -2.3737346 -486.27001 0 1019500 -486.27001 -486.27001 -0.016156725 0.0038384223 -0.17135352 0.11904492 -486.27001 0 1019600 -486.27001 -486.27001 -0.00033579422 0.0044703533 0.0023213053 -0.0077990412 -486.27001 0 1019700 -486.27001 -486.27001 3.4326738e-05 3.9300355e-05 2.558698e-05 3.8092879e-05 -486.27001 0 1019800 -486.27001 -486.27001 -2.2469228e-08 -1.764106e-07 2.6803173e-08 8.2199741e-08 -486.27001 0 1019844 -486.27001 -486.27001 -4.9934389e-09 -1.7935228e-08 -1.4917068e-09 4.4466182e-09 -486.27001 0 Loop time of 11.0718 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.269278863 -486.270013847 -486.270013847 Force two-norm initial, final = 1.02114 1.589e-11 Force max component initial, final = 0.729791 1.42562e-11 Final line search alpha, max atom move = 1 1.42562e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6536 | 9.6536 | 9.6536 | 0.0 | 87.19 Neigh | 0.30428 | 0.30428 | 0.30428 | 0.0 | 2.75 Comm | 0.3241 | 0.3241 | 0.3241 | 0.0 | 2.93 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.01 Other | | 0.7883 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1019844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019844 -486.19873 -486.19873 160.39126 -936.23709 729.28628 688.12461 -486.19873 0 1019900 -486.19996 -486.19996 -8.5269263 -44.309439 -15.85117 34.57983 -486.19996 0 1020000 -486.2 -486.2 -0.059029671 0.38899329 -1.0081172 0.44203493 -486.2 0 1020100 -486.2 -486.2 -0.27123257 -0.50121265 -0.38845692 0.075971867 -486.2 0 1020200 -486.2 -486.2 -0.002510744 0.0031799708 -0.0044566113 -0.0062555915 -486.2 0 1020300 -486.2 -486.2 -0.044344915 -0.022878581 -0.077017118 -0.033139045 -486.2 0 1020328 -486.2 -486.2 0.0076816092 -0.01408162 0.036125534 0.0010009137 -486.2 0 Loop time of 9.76837 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.198733106 -486.199996954 -486.199996954 Force two-norm initial, final = 1.1061 3.58129e-05 Force max component initial, final = 0.743907 2.86989e-05 Final line search alpha, max atom move = 1 2.86989e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5128 | 8.5128 | 8.5128 | 0.0 | 87.15 Neigh | 0.40141 | 0.40141 | 0.40141 | 0.0 | 4.11 Comm | 0.24728 | 0.24728 | 0.24728 | 0.0 | 2.53 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.01 Other | | 0.6056 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1020328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020328 -486.1182 -486.1182 171.43795 -912.84308 638.89743 788.2595 -486.1182 0 1020400 -486.1197 -486.1197 2.5603525 -5.278599 20.121486 -7.1618294 -486.1197 0 1020500 -486.11973 -486.11973 -0.42412085 -0.62234083 -0.41638361 -0.23363813 -486.11973 0 1020600 -486.11973 -486.11973 0.4387114 0.083107242 0.42390989 0.80911707 -486.11973 0 1020700 -486.11973 -486.11973 -0.089758582 0.28264892 -0.15023398 -0.40169069 -486.11973 0 1020800 -486.11973 -486.11973 0.0051133803 0.013881673 -0.016498209 0.017956677 -486.11973 0 1020900 -486.11973 -486.11973 -2.3810297e-05 6.4619932e-05 -7.475716e-06 -0.00012857511 -486.11973 0 1021000 -486.11973 -486.11973 1.5873526e-09 -2.2556461e-07 -2.9851064e-07 5.288373e-07 -486.11973 0 1021100 -486.11973 -486.11973 -2.0932378e-08 -2.0902069e-08 -2.4461595e-08 -1.7433471e-08 -486.11973 0 1021187 -486.11973 -486.11973 -3.3250154e-09 -2.6928862e-09 -5.0217889e-09 -2.2603712e-09 -486.11973 0 Loop time of 16.9919 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.118204692 -486.11972964 -486.11972964 Force two-norm initial, final = 1.10552 7.43515e-12 Force max component initial, final = 0.725388 3.98998e-12 Final line search alpha, max atom move = 1 3.98998e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.129 | 15.129 | 15.129 | 0.0 | 89.04 Neigh | 0.45799 | 0.45799 | 0.45799 | 0.0 | 2.70 Comm | 0.42328 | 0.42328 | 0.42328 | 0.0 | 2.49 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.022284 | 0.022284 | 0.022284 | 0.0 | 0.13 Other | | 0.9588 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1021187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021187 -486.03807 -486.03807 185.1346 -806.63251 552.01207 810.02424 -486.03807 0 1021200 -486.03931 -486.03931 -35.598299 35.572197 -47.738209 -94.628886 -486.03931 0 1021300 -486.03955 -486.03955 -3.5163814 -3.1235478 -2.2268657 -5.1987307 -486.03955 0 1021400 -486.03956 -486.03956 0.13669113 -0.12165811 0.91905392 -0.38732241 -486.03956 0 1021500 -486.03956 -486.03956 0.060847686 0.044205045 0.079378583 0.058959429 -486.03956 0 1021600 -486.03956 -486.03956 0.00023985803 0.00027706177 0.00027883542 0.00016367689 -486.03956 0 1021700 -486.03956 -486.03956 -9.1392962e-08 -1.0915821e-07 -4.6258427e-08 -1.1876224e-07 -486.03956 0 1021705 -486.03956 -486.03956 -3.5931141e-09 -5.275094e-09 1.3288244e-10 -5.6371308e-09 -486.03956 0 Loop time of 10.4797 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 = -486.038069084 -486.039555471 -486.039555471 Force two-norm initial, final = 1.0313 1.65709e-11 Force max component initial, final = 0.643746 4.47952e-12 Final line search alpha, max atom move = 1 4.47952e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1995 | 9.1995 | 9.1995 | 0.0 | 87.78 Neigh | 0.42317 | 0.42317 | 0.42317 | 0.0 | 4.04 Comm | 0.23458 | 0.23458 | 0.23458 | 0.0 | 2.24 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.621 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1021705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021705 -485.96709 -485.96709 167.03165 -665.57139 443.37989 723.28646 -485.96709 0 1021800 -485.96824 -485.96824 5.2867826 4.9764766 4.784332 6.0995393 -485.96824 0 1021900 -485.96824 -485.96824 -1.2397896 -1.9662989 -0.77487577 -0.97819415 -485.96824 0 1022000 -485.96824 -485.96824 -1.0391374 -0.68902458 -1.1345586 -1.293829 -485.96824 0 1022100 -485.96824 -485.96824 -0.059586839 -0.053408333 -0.03666023 -0.088691955 -485.96824 0 1022200 -485.96824 -485.96824 -0.041822073 0.041200783 -0.060486873 -0.10618013 -485.96824 0 1022300 -485.96824 -485.96824 -0.0013892367 -0.00061165777 -0.0014174193 -0.0021386331 -485.96824 0 1022400 -485.96824 -485.96824 -0.001075821 -0.0016550803 -6.5473024e-05 -0.0015069097 -485.96824 0 1022500 -485.96824 -485.96824 -1.0176922e-07 -2.3733783e-07 -3.4503967e-07 2.7706983e-07 -485.96824 0 1022600 -485.96824 -485.96824 -2.4959481e-09 2.3284644e-09 -1.8231195e-10 -9.6339967e-09 -485.96824 0 1022665 -485.96824 -485.96824 1.1375894e-09 2.6739192e-09 -3.8419976e-09 4.5808466e-09 -485.96824 0 Loop time of 18.9267 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.96709472 -485.968243703 -485.968243703 Force two-norm initial, final = 0.877816 7.6273e-12 Force max component initial, final = 0.574874 3.64059e-12 Final line search alpha, max atom move = 1 3.64059e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17 | 17 | 17 | 0.0 | 89.82 Neigh | 0.45014 | 0.45014 | 0.45014 | 0.0 | 2.38 Comm | 0.3956 | 0.3956 | 0.3956 | 0.0 | 2.09 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.01 Other | | 1.079 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1022665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022665 -485.91159 -485.91159 130.58897 -491.38318 331.15348 551.99661 -485.91159 0 1022700 -485.91224 -485.91224 7.2404619 7.1923714 8.4909929 6.0380213 -485.91224 0 1022800 -485.91227 -485.91227 0.12504057 -0.81818732 2.6683118 -1.4750028 -485.91227 0 1022900 -485.91227 -485.91227 0.033402499 0.087728683 0.051485225 -0.039006412 -485.91227 0 1023000 -485.91227 -485.91227 -0.0084270605 -1.8606743e-05 0.0076569977 -0.032919573 -485.91227 0 1023100 -485.91227 -485.91227 -0.0005049976 -0.00045909966 -0.00049800994 -0.00055788319 -485.91227 0 1023200 -485.91227 -485.91227 -1.3793075e-06 -1.4947091e-06 -2.3470197e-06 -2.9619357e-07 -485.91227 0 1023239 -485.91227 -485.91227 -2.2304497e-08 1.0661709e-08 -4.8059866e-08 -2.9515332e-08 -485.91227 0 Loop time of 11.2412 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.911586635 -485.912273249 -485.912273249 Force two-norm initial, final = 0.660599 4.69301e-11 Force max component initial, final = 0.438774 3.82009e-11 Final line search alpha, max atom move = 1 3.82009e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9384 | 9.9384 | 9.9384 | 0.0 | 88.41 Neigh | 0.2208 | 0.2208 | 0.2208 | 0.0 | 1.96 Comm | 0.35849 | 0.35849 | 0.35849 | 0.0 | 3.19 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.01 Other | | 0.7219 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1023239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023239 -485.87614 -485.87614 70.835173 -321.46832 175.9379 358.03595 -485.87614 0 1023300 -485.87642 -485.87642 -2.6237483 -20.668997 24.392538 -11.594786 -485.87642 0 1023400 -485.87642 -485.87642 1.6392404 4.0314801 -0.17352448 1.0597655 -485.87642 0 1023500 -485.87643 -485.87643 0.95627198 0.24029023 1.5976362 1.0308895 -485.87643 0 1023600 -485.87643 -485.87643 0.04391139 0.12071245 -0.061105475 0.072127191 -485.87643 0 1023700 -485.87643 -485.87643 -0.00034605126 -0.00098840544 -0.00078247481 0.00073272647 -485.87643 0 1023800 -485.87643 -485.87643 -6.4616884e-06 -0.00012536676 8.2828247e-05 2.3153452e-05 -485.87643 0 1023900 -485.87643 -485.87643 -1.5414376e-06 -9.3638031e-07 -3.409363e-06 -2.7856955e-07 -485.87643 0 1023931 -485.87643 -485.87643 -4.8907602e-08 -5.1364576e-10 -2.4318854e-08 -1.2189031e-07 -485.87643 0 Loop time of 13.5356 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 = -485.876140945 -485.876425104 -485.876425104 Force two-norm initial, final = 0.418236 1.1528e-10 Force max component initial, final = 0.28462 9.68919e-11 Final line search alpha, max atom move = 1 9.68919e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 88.47 Neigh | 0.27968 | 0.27968 | 0.27968 | 0.0 | 2.07 Comm | 0.45823 | 0.45823 | 0.45823 | 0.0 | 3.39 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.01 Other | | 0.8203 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1023931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023931 -485.8631 -485.8631 34.76546 -105.13475 73.497125 135.934 -485.8631 0 1024000 -485.86315 -485.86315 0.94215484 -2.1277983 7.8359063 -2.8816435 -485.86315 0 1024100 -485.86315 -485.86315 0.5726351 0.80018924 0.2830852 0.63463086 -485.86315 0 1024200 -485.86315 -485.86315 0.0035579871 -0.038213633 0.047756302 0.0011312927 -485.86315 0 1024229 -485.86315 -485.86315 0.0046130371 -0.016332921 0.031769424 -0.001597392 -485.86315 0 Loop time of 5.71942 on 1 procs for 298 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.863100524 -485.863145522 -485.863145522 Force two-norm initial, final = 0.153251 4.23686e-05 Force max component initial, final = 0.108065 2.52561e-05 Final line search alpha, max atom move = 1 2.52561e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1486 | 5.1486 | 5.1486 | 0.0 | 90.02 Neigh | 0.005476 | 0.005476 | 0.005476 | 0.0 | 0.10 Comm | 0.16626 | 0.16626 | 0.16626 | 0.0 | 2.91 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.017037 | 0.017037 | 0.017037 | 0.0 | 0.30 Other | | 0.3819 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024229 -485.87328 -485.87328 -11.024276 112.07401 -49.629686 -95.517155 -485.87328 0 1024300 -485.87332 -485.87332 4.4251176 7.0964474 -3.4593953 9.6383006 -485.87332 0 1024400 -485.87332 -485.87332 -0.49019257 0.88561977 0.2355379 -2.5917354 -485.87332 0 1024500 -485.87332 -485.87332 0.0011049672 1.2666153 -1.2692809 0.0059804491 -485.87332 0 1024600 -485.87332 -485.87332 0.0017319187 -0.00098092414 0.0017607419 0.0044159384 -485.87332 0 1024700 -485.87332 -485.87332 5.1384601e-05 0.00014689325 2.3094105e-05 -1.5833554e-05 -485.87332 0 1024800 -485.87332 -485.87332 4.9483012e-05 3.9922713e-05 5.8294919e-05 5.0231403e-05 -485.87332 0 1024893 -485.87332 -485.87332 4.7207975e-08 7.6887942e-07 -1.9647222e-07 -4.3078328e-07 -485.87332 0 Loop time of 12.8126 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.873283778 -485.873316844 -485.873316844 Force two-norm initial, final = 0.127866 7.43288e-10 Force max component initial, final = 0.0890991 6.11234e-10 Final line search alpha, max atom move = 1 6.11234e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.678 | 11.678 | 11.678 | 0.0 | 91.15 Neigh | 0.044776 | 0.044776 | 0.044776 | 0.0 | 0.35 Comm | 0.22508 | 0.22508 | 0.22508 | 0.0 | 1.76 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.17 Other | | 0.8421 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1024893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024893 -485.90584 -485.90584 -50.286819 312.37258 -164.61806 -298.61498 -485.90584 0 1024900 -485.906 -485.906 25.913369 20.95277 34.067536 22.719802 -485.906 0 1025000 -485.90608 -485.90608 -1.803199 -0.24654384 -3.4577307 -1.7053224 -485.90608 0 1025100 -485.90608 -485.90608 0.30797212 -1.7952167 1.4419081 1.2772249 -485.90608 0 1025200 -485.90608 -485.90608 0.28822327 0.24591143 0.022685192 0.59607318 -485.90608 0 1025247 -485.90608 -485.90608 -0.00024334698 -0.0011388321 0.00022706024 0.00018173094 -485.90608 0 Loop time of 7.14928 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.905838024 -485.906076997 -485.906076997 Force two-norm initial, final = 0.378135 1.34423e-05 Force max component initial, final = 0.248335 3.18811e-06 Final line search alpha, max atom move = 1 3.18811e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2758 | 6.2758 | 6.2758 | 0.0 | 87.78 Neigh | 0.29908 | 0.29908 | 0.29908 | 0.0 | 4.18 Comm | 0.20799 | 0.20799 | 0.20799 | 0.0 | 2.91 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Other | | 0.3654 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1025247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025247 -485.95864 -485.95864 -113.63635 483.36666 -320.30903 -503.96667 -485.95864 0 1025300 -485.95923 -485.95923 -9.8721767 -9.1389447 -12.997832 -7.479753 -485.95923 0 1025400 -485.95926 -485.95926 -1.5336381 0.90016139 0.88251816 -6.3835938 -485.95926 0 1025500 -485.95926 -485.95926 0.20062938 0.33000643 0.0079897996 0.26389192 -485.95926 0 1025600 -485.95926 -485.95926 0.00016796594 -0.012450625 0.0037164835 0.0092380395 -485.95926 0 1025610 -485.95926 -485.95926 -9.8364383e-05 -0.00037993886 -0.00471844 0.0048032857 -485.95926 0 Loop time of 7.29017 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.958638993 -485.959259742 -485.959259742 Force two-norm initial, final = 0.626692 5.43654e-06 Force max component initial, final = 0.400638 3.81868e-06 Final line search alpha, max atom move = 1 3.81868e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2572 | 6.2572 | 6.2572 | 0.0 | 85.83 Neigh | 0.23963 | 0.23963 | 0.23963 | 0.0 | 3.29 Comm | 0.31466 | 0.31466 | 0.31466 | 0.0 | 4.32 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.01 Other | | 0.4777 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1025610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025610 -486.02758 -486.02758 -155.64105 624.44566 -426.20535 -665.16347 -486.02758 0 1025700 -486.02863 -486.02863 -9.6232412 -21.183164 11.255814 -18.942374 -486.02863 0 1025800 -486.02865 -486.02865 2.069594 0.74699115 0.5099702 4.9518207 -486.02865 0 1025900 -486.02865 -486.02865 1.22696 -1.700862 3.3541221 2.0276198 -486.02865 0 1026000 -486.02865 -486.02865 -0.16882129 -0.18096203 -0.18584981 -0.13965203 -486.02865 0 1026100 -486.02865 -486.02865 -0.00039480784 0.0023558179 0.0029308238 -0.0064710652 -486.02865 0 1026200 -486.02865 -486.02865 -5.5072745e-05 0.00053068512 -0.00043127952 -0.00026462383 -486.02865 0 1026229 -486.02865 -486.02865 4.9880762e-06 1.3807594e-06 4.6598607e-06 8.9236086e-06 -486.02865 0 Loop time of 12.4249 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.027582367 -486.028647842 -486.028647842 Force two-norm initial, final = 0.820735 2.07122e-08 Force max component initial, final = 0.528748 7.09404e-09 Final line search alpha, max atom move = 1 7.09404e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 86.77 Neigh | 0.49933 | 0.49933 | 0.49933 | 0.0 | 4.02 Comm | 0.37024 | 0.37024 | 0.37024 | 0.0 | 2.98 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.7732 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1026229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026229 -486.10645 -486.10645 -171.68665 772.09043 -525.23782 -761.91257 -486.10645 0 1026300 -486.10779 -486.10779 -15.817238 -9.3479635 -62.00091 23.897159 -486.10779 0 1026400 -486.10785 -486.10785 -2.1034366 -1.7295654 0.59350056 -5.1742449 -486.10785 0 1026500 -486.10785 -486.10785 -1.2502684 0.076166007 -0.72132291 -3.1056482 -486.10785 0 1026600 -486.10785 -486.10785 0.0019597624 0.10030843 -0.18903757 0.094608424 -486.10785 0 1026700 -486.10785 -486.10785 -0.041317334 -0.00054155219 -0.091624935 -0.031785514 -486.10785 0 1026800 -486.10785 -486.10785 -0.0050694321 -0.0074734687 -0.0082219309 0.00048710334 -486.10785 0 1026900 -486.10785 -486.10785 -0.00028227723 5.2597508e-05 -0.00089513588 -4.2933297e-06 -486.10785 0 1026945 -486.10785 -486.10785 0.00044576636 0.00050300065 0.0013741993 -0.00053990093 -486.10785 0 Loop time of 14.3255 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106446984 -486.107849876 -486.107849876 Force two-norm initial, final = 0.979601 1.42606e-06 Force max component initial, final = 0.613689 1.09237e-06 Final line search alpha, max atom move = 1 1.09237e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.277 | 12.277 | 12.277 | 0.0 | 85.70 Neigh | 0.70163 | 0.70163 | 0.70163 | 0.0 | 4.90 Comm | 0.23927 | 0.23927 | 0.23927 | 0.0 | 1.67 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.01 Other | | 1.106 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1026945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026945 -486.18659 -486.18659 -176.87788 861.64498 -609.20653 -783.0721 -486.18659 0 1027000 -486.18806 -486.18806 -8.1941615 -4.638606 -18.037379 -1.9064996 -486.18806 0 1027100 -486.18809 -486.18809 -0.47092303 -5.674887 4.3002154 -0.038097468 -486.18809 0 1027200 -486.1881 -486.1881 0.15725406 1.0383668 -1.1689808 0.60237622 -486.1881 0 1027300 -486.1881 -486.1881 1.4556366 1.1915278 1.5558545 1.6195274 -486.1881 0 1027400 -486.1881 -486.1881 -0.0001544619 -0.0088832776 -0.0035632913 0.011983183 -486.1881 0 1027500 -486.1881 -486.1881 2.2695843e-05 -0.00029565254 0.0004390476 -7.5307532e-05 -486.1881 0 1027509 -486.1881 -486.1881 -4.8190905e-06 2.6576371e-05 -5.6005232e-05 1.497159e-05 -486.1881 0 Loop time of 11.2941 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.186592854 -486.188095406 -486.188095406 Force two-norm initial, final = 1.06478 1.67963e-07 Force max component initial, final = 0.684801 4.45166e-08 Final line search alpha, max atom move = 1 4.45166e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6025 | 9.6025 | 9.6025 | 0.0 | 85.02 Neigh | 0.58442 | 0.58442 | 0.58442 | 0.0 | 5.17 Comm | 0.24279 | 0.24279 | 0.24279 | 0.0 | 2.15 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.01 Other | | 0.8629 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027509 -486.25767 -486.25767 -164.73576 889.19165 -688.75365 -694.64529 -486.25767 0 1027600 -486.25893 -486.25893 -21.61841 -22.646261 -25.405395 -16.803573 -486.25893 0 1027700 -486.25894 -486.25894 1.5987923 -0.35184037 5.3124352 -0.1642178 -486.25894 0 1027800 -486.25894 -486.25894 1.1936483 0.050074827 1.6591692 1.8717008 -486.25894 0 1027900 -486.25894 -486.25894 0.18825903 0.045623202 0.36612794 0.15302594 -486.25894 0 1028000 -486.25894 -486.25894 -0.017036039 -0.009397403 -0.01644413 -0.025266584 -486.25894 0 1028100 -486.25894 -486.25894 7.8627553e-05 0.00014449576 0.00010322002 -1.1833115e-05 -486.25894 0 1028200 -486.25894 -486.25894 -1.1181502e-06 -5.7769356e-05 -4.6543631e-05 0.00010095854 -486.25894 0 1028300 -486.25894 -486.25894 1.0244221e-09 -5.7768845e-09 -3.2059477e-12 8.8533568e-09 -486.25894 0 1028400 -486.25894 -486.25894 -4.1905075e-09 -1.6242577e-08 1.4069115e-08 -1.0398061e-08 -486.25894 0 1028411 -486.25894 -486.25894 -9.5462902e-10 4.4645305e-11 -1.1675806e-09 -1.7409517e-09 -486.25894 0 Loop time of 17.6351 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.257673626 -486.258942944 -486.258942944 Force two-norm initial, final = 1.06661 7.06425e-12 Force max component initial, final = 0.706621 2.52376e-12 Final line search alpha, max atom move = 1 2.52376e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.457 | 15.457 | 15.457 | 0.0 | 87.65 Neigh | 0.4433 | 0.4433 | 0.4433 | 0.0 | 2.51 Comm | 0.60722 | 0.60722 | 0.60722 | 0.0 | 3.44 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.01 Other | | 1.125 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 1028411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028411 -486.30829 -486.30829 -97.813717 899.50183 -735.56981 -457.37317 -486.30829 0 1028500 -486.30904 -486.30904 10.017164 -2.4973271 24.717411 7.8314072 -486.30904 0 1028600 -486.30904 -486.30904 0.29022166 0.6800343 0.34545315 -0.15482247 -486.30904 0 1028700 -486.30905 -486.30905 -0.0077118209 0.20897052 -0.13434313 -0.097762851 -486.30905 0 1028800 -486.30905 -486.30905 -3.9685304e-06 -2.4021294e-05 1.4523134e-05 -2.4074306e-06 -486.30905 0 1028895 -486.30905 -486.30905 1.5394226e-09 -2.3610853e-08 -1.1440188e-08 3.9669308e-08 -486.30905 0 Loop time of 9.72232 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.30828778 -486.309045341 -486.309045341 Force two-norm initial, final = 1.0009 4.62197e-11 Force max component initial, final = 0.714743 3.15233e-11 Final line search alpha, max atom move = 1 3.15233e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5602 | 8.5602 | 8.5602 | 0.0 | 88.05 Neigh | 0.37768 | 0.37768 | 0.37768 | 0.0 | 3.88 Comm | 0.16183 | 0.16183 | 0.16183 | 0.0 | 1.66 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.01 Other | | 0.6213 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1028895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028895 -486.3264 -486.3264 -18.765613 825.08426 -731.16427 -150.21683 -486.3264 0 1028900 -486.32666 -486.32666 1.6007622 22.378177 -18.665692 1.0898019 -486.32666 0 1029000 -486.32668 -486.32668 -3.1703516 -6.5320378 -7.7132215 4.7342046 -486.32668 0 1029100 -486.32669 -486.32669 1.8894172 3.7214823 3.5630688 -1.6162994 -486.32669 0 1029200 -486.32669 -486.32669 0.55541017 -0.81583375 1.1308226 1.3512417 -486.32669 0 1029300 -486.32669 -486.32669 0.26796028 0.39079625 0.18277831 0.23030628 -486.32669 0 1029400 -486.32669 -486.32669 0.0097484914 0.0066474248 0.019107414 0.003490635 -486.32669 0 1029494 -486.32669 -486.32669 0.0023785252 0.0074696723 -0.0025830354 0.0022489388 -486.32669 0 Loop time of 11.5399 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.326402646 -486.326685914 -486.326685914 Force two-norm initial, final = 0.885638 1.11958e-05 Force max component initial, final = 0.65557 5.93294e-06 Final line search alpha, max atom move = 1 5.93294e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 89.56 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 1.11 Comm | 0.29425 | 0.29425 | 0.29425 | 0.0 | 2.55 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.01 Other | | 0.7806 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1029494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029494 -486.30222 -486.30222 51.443431 652.7656 -725.91661 227.4813 -486.30222 0 1029500 -486.30247 -486.30247 -0.37288464 16.144973 -1.8059999 -15.457627 -486.30247 0 1029600 -486.30252 -486.30252 -2.2409669 -0.81066755 -0.18438752 -5.7278458 -486.30252 0 1029700 -486.30252 -486.30252 0.13028356 1.0909519 1.0099277 -1.710029 -486.30252 0 1029800 -486.30252 -486.30252 -0.93108683 -0.97785273 0.043646582 -1.8590543 -486.30252 0 1029900 -486.30252 -486.30252 -0.12864096 -0.035453794 -0.18292273 -0.16754634 -486.30252 0 1030000 -486.30252 -486.30252 -1.7911423e-05 2.9571084e-05 0.00011671398 -0.00020001934 -486.30252 0 1030100 -486.30252 -486.30252 -1.1773966e-06 -1.0903899e-06 -2.1681292e-07 -2.224987e-06 -486.30252 0 1030200 -486.30252 -486.30252 -4.6110519e-10 -1.1759938e-09 -4.4255796e-09 4.2182579e-09 -486.30252 0 1030211 -486.30252 -486.30252 1.4435553e-08 1.1820659e-08 1.6188827e-08 1.5297173e-08 -486.30252 0 Loop time of 13.7784 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 = -486.302220671 -486.302524694 -486.302524694 Force two-norm initial, final = 0.799651 2.34026e-11 Force max component initial, final = 0.57677 1.28668e-11 Final line search alpha, max atom move = 1 1.28668e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.298 | 12.298 | 12.298 | 0.0 | 89.26 Neigh | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.79 Comm | 0.49868 | 0.49868 | 0.49868 | 0.0 | 3.62 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.15 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.16 Other | | 0.8303 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1030211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030211 -486.23028 -486.23028 153.73037 441.55302 -669.99687 689.63498 -486.23028 0 1030300 -486.23146 -486.23146 2.6152524 -0.29611908 3.2547698 4.8871066 -486.23146 0 1030400 -486.23147 -486.23147 1.9705445 3.5417466 1.0763287 1.2935583 -486.23147 0 1030500 -486.23147 -486.23147 0.64113281 2.2463883 -0.95272507 0.62973517 -486.23147 0 1030600 -486.23147 -486.23147 0.03961459 0.15290795 -0.11871309 0.084648912 -486.23147 0 1030700 -486.23147 -486.23147 0.02708725 -0.0087143778 -0.39316345 0.48313958 -486.23147 0 1030800 -486.23147 -486.23147 -0.0084648751 -0.012901296 -0.0030327944 -0.0094605348 -486.23147 0 1030856 -486.23147 -486.23147 -0.00050390215 -0.00035777352 -0.00062632667 -0.00052760625 -486.23147 0 Loop time of 12.6803 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.230278009 -486.231467467 -486.231467467 Force two-norm initial, final = 0.862452 8.97425e-07 Force max component initial, final = 0.547958 4.97824e-07 Final line search alpha, max atom move = 1 4.97824e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.397 | 11.397 | 11.397 | 0.0 | 89.88 Neigh | 0.37493 | 0.37493 | 0.37493 | 0.0 | 2.96 Comm | 0.25243 | 0.25243 | 0.25243 | 0.0 | 1.99 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.01 Other | | 0.6545 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1030856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030856 -486.11059 -486.11059 274.91112 246.31603 -606.64517 1185.0625 -486.11059 0 1030900 -486.11355 -486.11355 -10.407669 -3.1780468 -0.17053339 -27.874426 -486.11355 0 1031000 -486.1137 -486.1137 -3.4933464 4.5303662 -8.8019048 -6.2085005 -486.1137 0 1031100 -486.1137 -486.1137 -2.8331966 0.81937128 -3.7157746 -5.6031864 -486.1137 0 1031200 -486.11371 -486.11371 -1.7125602 -3.0722628 -0.60729701 -1.4581207 -486.11371 0 1031300 -486.11371 -486.11371 -0.46336086 -0.25624091 -1.3403531 0.20651145 -486.11371 0 1031400 -486.11371 -486.11371 -0.25644847 -0.44140089 -0.15328592 -0.17465861 -486.11371 0 1031500 -486.11371 -486.11371 -0.061716062 -0.082248371 -0.023164802 -0.079735013 -486.11371 0 1031600 -486.11371 -486.11371 -0.0026491973 -0.00049246545 -0.0042346038 -0.0032205227 -486.11371 0 1031700 -486.11371 -486.11371 2.5824007e-06 2.1129796e-06 2.7647469e-06 2.8694755e-06 -486.11371 0 1031786 -486.11371 -486.11371 -2.5193658e-08 1.3172062e-07 -1.3702754e-07 -7.027405e-08 -486.11371 0 Loop time of 18.2206 on 1 procs for 930 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.110591306 -486.113705849 -486.113705849 Force two-norm initial, final = 1.12266 3.82752e-10 Force max component initial, final = 0.941686 1.08926e-10 Final line search alpha, max atom move = 1 1.08926e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.953 | 15.953 | 15.953 | 0.0 | 87.56 Neigh | 0.54212 | 0.54212 | 0.54212 | 0.0 | 2.98 Comm | 0.54976 | 0.54976 | 0.54976 | 0.0 | 3.02 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.11 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.01 Other | | 1.153 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031786 -485.95005 -485.95005 343.21137 -30.804774 -539.40118 1599.8401 -485.95005 0 1031800 -485.95459 -485.95459 -41.374196 -113.30219 0.08212346 -10.902517 -485.95459 0 1031900 -485.95552 -485.95552 -20.403639 -1.8547046 -27.676514 -31.6797 -485.95552 0 1032000 -485.95553 -485.95553 -0.6158749 0.59325179 -1.2202508 -1.2206257 -485.95553 0 1032100 -485.95553 -485.95553 0.021249299 -0.058392377 -0.018175997 0.14031627 -485.95553 0 1032200 -485.95553 -485.95553 -0.0052380597 -0.067299991 0.051392253 0.0001935586 -485.95553 0 1032300 -485.95553 -485.95553 -4.3355677e-06 -1.1039853e-05 2.0303024e-05 -2.2269873e-05 -485.95553 0 1032400 -485.95553 -485.95553 -4.7561853e-07 -5.7052859e-07 -4.853689e-07 -3.7095811e-07 -485.95553 0 1032443 -485.95553 -485.95553 4.9267922e-08 2.1302478e-07 5.5718579e-08 -1.2093959e-07 -485.95553 0 Loop time of 12.9944 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.950052464 -485.955531828 -485.955531828 Force two-norm initial, final = 1.41072 2.25261e-10 Force max component initial, final = 1.27148 1.69347e-10 Final line search alpha, max atom move = 1 1.69347e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.634 | 11.634 | 11.634 | 0.0 | 89.53 Neigh | 0.48395 | 0.48395 | 0.48395 | 0.0 | 3.72 Comm | 0.20894 | 0.20894 | 0.20894 | 0.0 | 1.61 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.01 Other | | 0.6657 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032443 -485.75906 -485.75906 416.8167 -265.08041 -440.54309 1956.0736 -485.75906 0 1032500 -485.76667 -485.76667 11.515952 32.313187 -21.425508 23.660176 -485.76667 0 1032600 -485.7669 -485.7669 3.2014923 3.1906131 2.0468447 4.367019 -485.7669 0 1032700 -485.7669 -485.7669 0.23969415 -0.3759884 1.541613 -0.44654213 -485.7669 0 1032800 -485.7669 -485.7669 0.022716997 0.4400578 -0.2589925 -0.11291431 -485.7669 0 1032900 -485.7669 -485.7669 -0.040890623 0.026374574 -0.28076107 0.13171463 -485.7669 0 1032998 -485.7669 -485.7669 -0.050179822 -0.049128687 -0.044396299 -0.05701448 -485.7669 0 Loop time of 11.0073 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 = -485.759057697 -485.766904635 -485.766904635 Force two-norm initial, final = 1.69146 9.66447e-05 Force max component initial, final = 1.55492 4.53117e-05 Final line search alpha, max atom move = 1 4.53117e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6985 | 9.6985 | 9.6985 | 0.0 | 88.11 Neigh | 0.30264 | 0.30264 | 0.30264 | 0.0 | 2.75 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 2.20 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.20 Other | | 0.7426 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 61 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 : 1032998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032998 -485.54985 -485.54985 451.04831 -465.80018 -355.42613 2174.3713 -485.54985 0 1033000 -485.55073 -485.55073 487.0163 756.19303 719.04462 -14.188758 -485.55073 0 1033100 -485.55927 -485.55927 -29.607323 -39.452923 -39.307961 -10.061084 -485.55927 0 1033200 -485.5593 -485.5593 0.97334628 1.2105105 -6.0465625 7.7560908 -485.5593 0 1033300 -485.5593 -485.5593 -2.0722495 -2.3777379 -0.50177161 -3.3372389 -485.5593 0 1033400 -485.5593 -485.5593 -0.52077924 0.080730257 0.9006301 -2.5436981 -485.5593 0 1033500 -485.5593 -485.5593 0.0096744674 -0.016124464 -0.074211235 0.1193591 -485.5593 0 1033600 -485.5593 -485.5593 0.039080093 0.063828634 0.038238038 0.015173607 -485.5593 0 1033645 -485.5593 -485.5593 0.015231933 0.031056571 0.021368373 -0.0067291441 -485.5593 0 Loop time of 12.9624 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.549849206 -485.559297378 -485.559297378 Force two-norm initial, final = 1.88315 3.19866e-05 Force max component initial, final = 1.72888 2.4706e-05 Final line search alpha, max atom move = 1 2.4706e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.127 | 11.127 | 11.127 | 0.0 | 85.84 Neigh | 0.71097 | 0.71097 | 0.71097 | 0.0 | 5.48 Comm | 0.26384 | 0.26384 | 0.26384 | 0.0 | 2.04 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Other | | 0.8586 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033645 -485.33442 -485.33442 484.41266 -576.3853 -279.1333 2308.7566 -485.33442 0 1033700 -485.34435 -485.34435 -36.939299 31.40217 -163.62541 21.405344 -485.34435 0 1033800 -485.3446 -485.3446 4.4642093 4.6324234 -4.9479858 13.70819 -485.3446 0 1033900 -485.3446 -485.3446 -1.4675201 -1.4618797 -2.4869382 -0.45374254 -485.3446 0 1034000 -485.3446 -485.3446 1.9046077 1.7564109 1.8427186 2.1146935 -485.3446 0 1034100 -485.3446 -485.3446 0.0084662688 0.012177389 -0.040521433 0.05374285 -485.3446 0 1034200 -485.3446 -485.3446 0.035110086 0.064534231 0.027472119 0.013323908 -485.3446 0 1034300 -485.3446 -485.3446 0.025522445 0.024682456 0.042674199 0.009210682 -485.3446 0 1034400 -485.3446 -485.3446 2.5628846e-05 -0.00055913283 -0.00057558984 0.0012116092 -485.3446 0 1034500 -485.3446 -485.3446 -6.6424955e-09 1.0789474e-08 1.1158274e-07 -1.422997e-07 -485.3446 0 1034558 -485.3446 -485.3446 1.6705682e-08 4.2734965e-08 -3.9142649e-08 4.6524729e-08 -485.3446 0 Loop time of 17.9265 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.334416143 -485.344601147 -485.344601147 Force two-norm initial, final = 2.00035 6.13535e-11 Force max component initial, final = 1.83626 3.69953e-11 Final line search alpha, max atom move = 1 3.69953e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.692 | 15.692 | 15.692 | 0.0 | 87.54 Neigh | 0.60007 | 0.60007 | 0.60007 | 0.0 | 3.35 Comm | 0.34478 | 0.34478 | 0.34478 | 0.0 | 1.92 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.01 Other | | 1.287 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1034558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034558 -485.1238 -485.1238 463.9804 -679.92867 -218.42986 2290.2997 -485.1238 0 1034600 -485.13304 -485.13304 34.236921 -59.566414 -79.981346 242.25852 -485.13304 0 1034700 -485.13364 -485.13364 1.0709361 -6.342889 1.7726321 7.7830653 -485.13364 0 1034800 -485.13365 -485.13365 -1.3122569 -5.6633199 0.42690594 1.2996432 -485.13365 0 1034900 -485.13365 -485.13365 -1.1433108 -3.0381586 -1.0886059 0.69683217 -485.13365 0 1035000 -485.13365 -485.13365 0.01280368 0.037879127 0.03132055 -0.030788638 -485.13365 0 1035100 -485.13365 -485.13365 0.012836103 0.019780391 0.028881389 -0.01015347 -485.13365 0 1035200 -485.13365 -485.13365 0.00038319642 0.00069082999 0.00041868034 4.0078911e-05 -485.13365 0 1035220 -485.13365 -485.13365 0.00012261891 0.00014159893 7.6293275e-05 0.00014996453 -485.13365 0 Loop time of 13.2323 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.123799461 -485.133652386 -485.133652386 Force two-norm initial, final = 2.00081 2.46673e-07 Force max component initial, final = 1.82215 1.19288e-07 Final line search alpha, max atom move = 1 1.19288e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 86.14 Neigh | 0.60597 | 0.60597 | 0.60597 | 0.0 | 4.58 Comm | 0.42782 | 0.42782 | 0.42782 | 0.0 | 3.23 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.042314 | 0.042314 | 0.042314 | 0.0 | 0.32 Other | | 0.7573 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035220 -485.17722 -485.17722 -118.69275 0.12553428 149.40154 -505.60532 -485.17722 0 1035300 -485.17765 -485.17765 -4.0482876 -10.145518 13.241952 -15.241297 -485.17765 0 1035400 -485.17766 -485.17766 -0.87785602 -1.2597155 0.37007446 -1.743927 -485.17766 0 1035500 -485.17766 -485.17766 -1.0249943 -0.63932764 -1.0906848 -1.3449705 -485.17766 0 1035600 -485.17766 -485.17766 0.10971916 -0.086061661 -0.08131069 0.49652984 -485.17766 0 1035700 -485.17766 -485.17766 -0.0034919413 -0.0032439551 -0.0043026471 -0.0029292217 -485.17766 0 1035800 -485.17766 -485.17766 -0.00040965064 -0.0001811314 -0.00059834377 -0.00044947674 -485.17766 0 1035900 -485.17766 -485.17766 -1.39794e-05 2.682815e-05 1.0318213e-05 -7.9084563e-05 -485.17766 0 1035953 -485.17766 -485.17766 -6.3359418e-08 -1.139369e-07 5.7087183e-08 -1.3322854e-07 -485.17766 0 Loop time of 14.415 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.177217148 -485.177661709 -485.177661709 Force two-norm initial, final = 0.436561 1.00705e-09 Force max component initial, final = 0.402382 2.7139e-10 Final line search alpha, max atom move = 1 2.7139e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.815 | 12.815 | 12.815 | 0.0 | 88.90 Neigh | 0.51867 | 0.51867 | 0.51867 | 0.0 | 3.60 Comm | 0.42267 | 0.42267 | 0.42267 | 0.0 | 2.93 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.017942 | 0.017942 | 0.017942 | 0.0 | 0.12 Other | | 0.6405 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1035953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035953 -484.97436 -484.97436 442.10506 -714.18986 -122.49239 2162.9974 -484.97436 0 1036000 -484.98244 -484.98244 -248.54058 -219.75627 -349.73628 -176.12918 -484.98244 0 1036100 -484.98283 -484.98283 2.4117816 3.1277491 2.948191 1.1594048 -484.98283 0 1036200 -484.98283 -484.98283 3.7464584 2.2582617 5.1869615 3.794152 -484.98283 0 1036300 -484.98283 -484.98283 -0.33174221 -0.33851772 -0.57299736 -0.083711558 -484.98283 0 1036400 -484.98283 -484.98283 -0.0085350242 -0.00018121146 -0.028494243 0.0030703817 -484.98283 0 1036500 -484.98283 -484.98283 0.00048166795 0.0049074402 -0.0018134428 -0.0016489935 -484.98283 0 1036512 -484.98283 -484.98283 9.2372667e-05 -0.00046074366 0.0016987647 -0.00096090304 -484.98283 0 Loop time of 11.142 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.974355129 -484.982831551 -484.982831551 Force two-norm initial, final = 1.89862 1.60733e-06 Force max component initial, final = 1.72127 1.35216e-06 Final line search alpha, max atom move = 1 1.35216e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6399 | 9.6399 | 9.6399 | 0.0 | 86.52 Neigh | 0.40925 | 0.40925 | 0.40925 | 0.0 | 3.67 Comm | 0.35305 | 0.35305 | 0.35305 | 0.0 | 3.17 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.01 Other | | 0.7382 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1036512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036512 -484.79922 -484.79922 382.73477 -711.27064 -103.32289 1962.7979 -484.79922 0 1036600 -484.80611 -484.80611 -0.83746791 -5.6099957 -7.328834 10.426426 -484.80611 0 1036700 -484.80613 -484.80613 2.6239824 2.8742992 2.1269478 2.8707003 -484.80613 0 1036800 -484.80613 -484.80613 0.19776141 0.25890501 0.17879088 0.15558835 -484.80613 0 1036900 -484.80613 -484.80613 -0.075657743 -0.069264292 -0.051221496 -0.10648744 -484.80613 0 1037000 -484.80613 -484.80613 -0.00012651708 -0.0002847469 -0.00015868227 6.3877949e-05 -484.80613 0 1037038 -484.80613 -484.80613 -1.6491307e-06 -8.1092207e-06 -1.2842076e-05 1.6003904e-05 -484.80613 0 Loop time of 10.599 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 = -484.799224574 -484.80613416 -484.80613416 Force two-norm initial, final = 1.73859 1.78039e-08 Force max component initial, final = 1.56243 1.27376e-08 Final line search alpha, max atom move = 1 1.27376e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8853 | 8.8853 | 8.8853 | 0.0 | 83.83 Neigh | 0.74677 | 0.74677 | 0.74677 | 0.0 | 7.05 Comm | 0.33453 | 0.33453 | 0.33453 | 0.0 | 3.16 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.631 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1037038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037038 -484.6473 -484.6473 348.43813 -618.08823 -63.770853 1727.1735 -484.6473 0 1037100 -484.65244 -484.65244 16.767195 22.884774 29.906495 -2.4896844 -484.65244 0 1037200 -484.65255 -484.65255 0.35064651 0.23076896 -0.94773661 1.7689072 -484.65255 0 1037300 -484.65256 -484.65256 -0.075068111 0.040181888 0.57282521 -0.83821143 -484.65256 0 1037400 -484.65256 -484.65256 0.10110713 -0.73885119 0.47565742 0.56651515 -484.65256 0 1037500 -484.65256 -484.65256 0.01854148 0.021452416 0.013619441 0.020552583 -484.65256 0 1037600 -484.65256 -484.65256 -0.00037998785 -0.0039713629 -0.00010580019 0.0029371996 -484.65256 0 1037638 -484.65256 -484.65256 7.7539929e-05 -9.6692259e-05 -8.1132424e-05 0.00041044447 -484.65256 0 Loop time of 12.153 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 = -484.647304925 -484.652556219 -484.652556219 Force two-norm initial, final = 1.52597 4.02024e-07 Force max component initial, final = 1.37524 3.26774e-07 Final line search alpha, max atom move = 1 3.26774e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 86.04 Neigh | 0.64555 | 0.64555 | 0.64555 | 0.0 | 5.31 Comm | 0.30507 | 0.30507 | 0.30507 | 0.0 | 2.51 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.01 Other | | 0.744 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1037638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037638 -484.52222 -484.52222 288.58598 -524.27711 -42.228882 1432.2639 -484.52222 0 1037700 -484.52571 -484.52571 -7.2906884 -15.049888 -26.121892 19.299714 -484.52571 0 1037800 -484.52579 -484.52579 -3.6084818 -1.1740941 0.59165239 -10.243004 -484.52579 0 1037900 -484.52579 -484.52579 -1.0288627 -1.510609 -0.044906675 -1.5310724 -484.52579 0 1038000 -484.52579 -484.52579 0.83779271 0.5689415 1.5987257 0.34571097 -484.52579 0 1038100 -484.52579 -484.52579 0.026996937 0.054269873 0.0096371133 0.017083824 -484.52579 0 1038200 -484.52579 -484.52579 0.00020092655 0.00088894731 -0.0010712557 0.00078508804 -484.52579 0 1038300 -484.52579 -484.52579 0.00021088586 4.7787748e-05 0.00093112051 -0.00034625069 -484.52579 0 1038400 -484.52579 -484.52579 2.5198287e-08 7.2879761e-08 3.5020884e-08 -3.2305784e-08 -484.52579 0 1038500 -484.52579 -484.52579 -7.4644492e-08 -4.6449912e-08 -9.7440769e-08 -8.0042795e-08 -484.52579 0 1038543 -484.52579 -484.52579 5.0797759e-08 3.3586098e-08 1.9568494e-08 9.9238686e-08 -484.52579 0 Loop time of 17.8288 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 = -484.522216982 -484.525793115 -484.525793115 Force two-norm initial, final = 1.26775 8.61154e-11 Force max component initial, final = 1.1407 7.90302e-11 Final line search alpha, max atom move = 1 7.90302e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.848 | 15.848 | 15.848 | 0.0 | 88.89 Neigh | 0.50847 | 0.50847 | 0.50847 | 0.0 | 2.85 Comm | 0.46154 | 0.46154 | 0.46154 | 0.0 | 2.59 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.01 Other | | 1.009 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1038543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038543 -484.42644 -484.42644 229.76324 -404.5951 -28.541926 1122.4267 -484.42644 0 1038600 -484.42852 -484.42852 11.645581 9.9093735 9.9676301 15.05974 -484.42852 0 1038700 -484.42857 -484.42857 -2.3946651 -1.29488 -2.0018992 -3.8872159 -484.42857 0 1038800 -484.42857 -484.42857 -0.27152957 -1.1921576 -1.3055589 1.6831278 -484.42857 0 1038900 -484.42857 -484.42857 0.16179247 0.25655196 0.2240431 0.0047823635 -484.42857 0 1039000 -484.42857 -484.42857 -0.0074515142 0.0098302776 0.0064576555 -0.038642476 -484.42857 0 1039100 -484.42857 -484.42857 -0.00018948075 0.00076578765 -0.0002373635 -0.0010968664 -484.42857 0 1039200 -484.42857 -484.42857 -1.4962335e-05 5.5806981e-05 -8.527096e-05 -1.5423024e-05 -484.42857 0 1039300 -484.42857 -484.42857 -5.5995122e-08 5.2619468e-07 -6.4952172e-07 -4.4658326e-08 -484.42857 0 1039400 -484.42857 -484.42857 3.8880105e-09 1.7212919e-09 3.9899421e-09 5.9527975e-09 -484.42857 0 1039477 -484.42857 -484.42857 -8.9250818e-09 -2.0625312e-09 -9.7156464e-09 -1.4997068e-08 -484.42857 0 Loop time of 18.2833 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.426439066 -484.428573808 -484.428573808 Force two-norm initial, final = 0.990208 1.47593e-11 Force max component initial, final = 0.894124 1.19459e-11 Final line search alpha, max atom move = 1 1.19459e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.287 | 16.287 | 16.287 | 0.0 | 89.08 Neigh | 0.44094 | 0.44094 | 0.44094 | 0.0 | 2.41 Comm | 0.56051 | 0.56051 | 0.56051 | 0.0 | 3.07 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.21 Other | | 0.9559 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1039477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039477 -484.36174 -484.36174 157.85682 -273.87627 -12.206087 759.65281 -484.36174 0 1039500 -484.36264 -484.36264 -14.487608 -20.487624 -27.052287 4.0770878 -484.36264 0 1039600 -484.36273 -484.36273 2.6199818 9.1829801 -3.1842163 1.8611814 -484.36273 0 1039700 -484.36274 -484.36274 0.38329812 1.0178421 2.4238447 -2.2917924 -484.36274 0 1039800 -484.36274 -484.36274 -0.16470158 -0.12864194 -0.16773099 -0.19773182 -484.36274 0 1039900 -484.36274 -484.36274 0.048721249 0.046809632 0.025716443 0.073637673 -484.36274 0 1039974 -484.36274 -484.36274 0.0061070034 0.01157413 0.0069553782 -0.00020849762 -484.36274 0 Loop time of 9.77644 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.36174349 -484.362735564 -484.362735564 Force two-norm initial, final = 0.67026 1.35844e-05 Force max component initial, final = 0.60524 9.22324e-06 Final line search alpha, max atom move = 1 9.22324e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5244 | 8.5244 | 8.5244 | 0.0 | 87.19 Neigh | 0.3474 | 0.3474 | 0.3474 | 0.0 | 3.55 Comm | 0.25483 | 0.25483 | 0.25483 | 0.0 | 2.61 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.01 Other | | 0.6485 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1039974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039974 -484.32919 -484.32919 82.970816 -138.7068 3.7836197 383.83563 -484.32919 0 1040000 -484.32944 -484.32944 -11.880355 -7.7745752 -20.444789 -7.4217015 -484.32944 0 1040100 -484.32946 -484.32946 0.99482316 1.6082294 0.40524319 0.97099687 -484.32946 0 1040200 -484.32946 -484.32946 0.041601461 0.019804214 -0.018575083 0.12357525 -484.32946 0 1040300 -484.32946 -484.32946 -0.20941617 -0.10694335 -0.25466289 -0.26664228 -484.32946 0 1040400 -484.32946 -484.32946 -1.3988622e-05 -5.6173558e-06 -4.8015707e-05 1.1667197e-05 -484.32946 0 1040500 -484.32946 -484.32946 4.8594897e-09 2.5788003e-08 -6.5808954e-09 -4.6286384e-09 -484.32946 0 1040600 -484.32946 -484.32946 -6.7479728e-09 -2.7234399e-08 3.5071256e-08 -2.8080775e-08 -484.32946 0 1040640 -484.32946 -484.32946 1.1706251e-09 2.3061175e-09 -1.1594222e-09 2.36518e-09 -484.32946 0 Loop time of 12.9254 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 = -484.329187427 -484.32946008 -484.32946008 Force two-norm initial, final = 0.339723 5.53405e-12 Force max component initial, final = 0.305852 1.88462e-12 Final line search alpha, max atom move = 1 1.88462e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.623 | 11.623 | 11.623 | 0.0 | 89.93 Neigh | 0.24546 | 0.24546 | 0.24546 | 0.0 | 1.90 Comm | 0.19422 | 0.19422 | 0.19422 | 0.0 | 1.50 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.16 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.01 Other | | 0.8401 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1040640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040640 -484.32887 -484.32887 0.77771296 4.1371402 -8.9888393 7.184838 -484.32887 0 1040700 -484.32889 -484.32889 -1.072718 -1.0635553 -0.86423795 -1.2903608 -484.32889 0 1040800 -484.32889 -484.32889 0.055167314 0.054294724 -0.77507316 0.88628037 -484.32889 0 1040900 -484.32889 -484.32889 1.4505967 1.8760696 1.1381911 1.3375296 -484.32889 0 1041000 -484.32889 -484.32889 -0.010311598 0.022973 -0.043621833 -0.010285962 -484.32889 0 1041100 -484.32889 -484.32889 -0.0012420797 0.0023712995 0.00089162394 -0.0069891626 -484.32889 0 1041200 -484.32889 -484.32889 -0.00040874137 0.00018632703 -0.0014905085 7.7957327e-05 -484.32889 0 1041300 -484.32889 -484.32889 -5.0349291e-05 -5.7025752e-05 -5.4467894e-05 -3.9554226e-05 -484.32889 0 1041336 -484.32889 -484.32889 -2.5076304e-06 -6.6918065e-06 -2.80924e-05 2.7261315e-05 -484.32889 0 Loop time of 13.3399 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.32886993 -484.328888669 -484.328888669 Force two-norm initial, final = 0.0276117 4.66494e-08 Force max component initial, final = 0.00993136 2.23863e-08 Final line search alpha, max atom move = 1 2.23863e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.158 | 12.158 | 12.158 | 0.0 | 91.14 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 0.19 Comm | 0.28804 | 0.28804 | 0.28804 | 0.0 | 2.16 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 0.8659 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041336 -484.36069 -484.36069 -71.948019 137.62529 3.9684517 -357.4378 -484.36069 0 1041400 -484.36092 -484.36092 -16.88443 -18.571747 -49.613662 17.532119 -484.36092 0 1041500 -484.36093 -484.36093 0.28161965 0.34190156 0.19478322 0.30817416 -484.36093 0 1041600 -484.36093 -484.36093 0.014690071 0.08782037 0.056595821 -0.10034598 -484.36093 0 1041700 -484.36093 -484.36093 -0.00018723803 -0.0042199812 0.0010042288 0.0026540383 -484.36093 0 1041800 -484.36093 -484.36093 -5.0208165e-07 -9.3120173e-07 -6.6743218e-07 9.2388964e-08 -484.36093 0 1041900 -484.36093 -484.36093 -1.2406061e-07 -2.0172069e-07 -1.1201832e-07 -5.8442838e-08 -484.36093 0 1042000 -484.36093 -484.36093 -1.3896143e-09 -6.250812e-09 2.0312256e-09 5.0743385e-11 -484.36093 0 1042016 -484.36093 -484.36093 1.2551541e-09 -1.7416518e-09 3.1093329e-09 2.3977812e-09 -484.36093 0 Loop time of 13.4093 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.360685543 -484.360926252 -484.360926252 Force two-norm initial, final = 0.318692 4.84921e-12 Force max component initial, final = 0.284835 2.47767e-12 Final line search alpha, max atom move = 1 2.47767e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.014 | 12.014 | 12.014 | 0.0 | 89.59 Neigh | 0.28103 | 0.28103 | 0.28103 | 0.0 | 2.10 Comm | 0.33495 | 0.33495 | 0.33495 | 0.0 | 2.50 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.16 Other | | 0.7574 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1042016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042016 -484.42409 -484.42409 -137.86623 279.29215 15.091208 -707.98204 -484.42409 0 1042100 -484.42497 -484.42497 1.1505935 -7.2791909 11.911405 -1.1804341 -484.42497 0 1042200 -484.425 -484.425 -4.5358794 -8.4316303 -5.1969727 0.020964941 -484.425 0 1042300 -484.425 -484.425 2.9520677 4.926793 1.3663515 2.5630586 -484.425 0 1042400 -484.425 -484.425 -0.014085571 -0.18098092 0.23668436 -0.097960147 -484.425 0 1042430 -484.425 -484.425 -0.035187138 -0.048762523 -0.013883064 -0.042915827 -484.425 0 Loop time of 8.48877 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 = -484.424092586 -484.425000472 -484.425000472 Force two-norm initial, final = 0.631957 5.68321e-05 Force max component initial, final = 0.564145 3.88487e-05 Final line search alpha, max atom move = 1 3.88487e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2067 | 7.2067 | 7.2067 | 0.0 | 84.90 Neigh | 0.52268 | 0.52268 | 0.52268 | 0.0 | 6.16 Comm | 0.29954 | 0.29954 | 0.29954 | 0.0 | 3.53 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.01 Other | | 0.4587 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1042430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042430 -484.51837 -484.51837 -213.32176 382.33807 25.26671 -1047.5701 -484.51837 0 1042500 -484.5203 -484.5203 14.166729 10.545191 28.355845 3.5991505 -484.5203 0 1042600 -484.52036 -484.52036 -3.0298463 -1.677224 -11.122617 3.7103019 -484.52036 0 1042700 -484.52036 -484.52036 0.68418176 1.8464637 -0.020957333 0.22703888 -484.52036 0 1042800 -484.52036 -484.52036 -0.99019838 1.2482558 -2.8214205 -1.3974304 -484.52036 0 1042900 -484.52036 -484.52036 -0.011993436 0.062195746 -0.11735014 0.019174083 -484.52036 0 1043000 -484.52036 -484.52036 4.1820946e-06 0.00022321576 0.00067778472 -0.00088845419 -484.52036 0 1043100 -484.52036 -484.52036 1.199115e-06 1.7195679e-06 2.4881902e-08 1.8528954e-06 -484.52036 0 1043200 -484.52036 -484.52036 -6.7771822e-09 2.4814433e-07 7.8006742e-08 -3.4648262e-07 -484.52036 0 1043282 -484.52036 -484.52036 6.4781474e-09 2.0534476e-09 1.1743748e-08 5.6372467e-09 -484.52036 0 Loop time of 17.1134 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.518371881 -484.520361664 -484.520361664 Force two-norm initial, final = 0.92623 1.12954e-11 Force max component initial, final = 0.834652 9.35574e-12 Final line search alpha, max atom move = 1 9.35574e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.988 | 14.988 | 14.988 | 0.0 | 87.58 Neigh | 0.76056 | 0.76056 | 0.76056 | 0.0 | 4.44 Comm | 0.38149 | 0.38149 | 0.38149 | 0.0 | 2.23 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.11 Other | | 0.9646 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 87 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 : 1043282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043282 -484.64198 -484.64198 -279.40465 478.74321 36.747487 -1353.7047 -484.64198 0 1043300 -484.64477 -484.64477 45.162316 141.01521 -163.08154 157.55328 -484.64477 0 1043400 -484.64534 -484.64534 15.814576 44.725195 -21.153523 23.872057 -484.64534 0 1043500 -484.64538 -484.64538 0.36970893 -2.7503073 1.6553997 2.2040344 -484.64538 0 1043600 -484.64538 -484.64538 -2.0482912 -2.8559823 -0.11538126 -3.1735101 -484.64538 0 1043700 -484.64538 -484.64538 -0.11942314 -0.075708461 -0.11532499 -0.16723597 -484.64538 0 1043800 -484.64538 -484.64538 -0.010393417 -0.013202944 -0.0050433267 -0.012933979 -484.64538 0 1043900 -484.64538 -484.64538 0.0016279949 0.0088521802 -0.0042498426 0.00028164705 -484.64538 0 1044000 -484.64538 -484.64538 9.00395e-05 -6.4058796e-05 0.00012071609 0.00021346121 -484.64538 0 1044041 -484.64538 -484.64538 -3.7518307e-05 0.00084342005 0.00016208261 -0.0011180576 -484.64538 0 Loop time of 15.3794 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.641982157 -484.64538371 -484.64538371 Force two-norm initial, final = 1.19323 1.18897e-06 Force max component initial, final = 1.07839 8.90737e-07 Final line search alpha, max atom move = 1 8.90737e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.126 | 13.126 | 13.126 | 0.0 | 85.35 Neigh | 0.7682 | 0.7682 | 0.7682 | 0.0 | 5.00 Comm | 0.39526 | 0.39526 | 0.39526 | 0.0 | 2.57 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.01 Other | | 1.088 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044041 -484.79263 -484.79263 -330.6218 578.18378 53.246453 -1623.2956 -484.79263 0 1044100 -484.79734 -484.79734 -105.37704 -35.441575 -234.18497 -46.504582 -484.79734 0 1044200 -484.79758 -484.79758 1.2367614 -0.91052014 3.4609272 1.1598771 -484.79758 0 1044300 -484.79759 -484.79759 1.7326153 4.1142935 2.246331 -1.1627786 -484.79759 0 1044400 -484.79759 -484.79759 -0.17947459 -0.22226005 -0.239797 -0.076366719 -484.79759 0 1044500 -484.79759 -484.79759 0.00035504677 -0.013622823 0.0067489209 0.0079390427 -484.79759 0 1044533 -484.79759 -484.79759 -0.0028651516 -0.0015135927 -0.00089621055 -0.0061856516 -484.79759 0 Loop time of 10.1679 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.792633065 -484.797586419 -484.797586419 Force two-norm initial, final = 1.4323 5.369e-06 Force max component initial, final = 1.29287 4.92709e-06 Final line search alpha, max atom move = 1 4.92709e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3214 | 8.3214 | 8.3214 | 0.0 | 81.84 Neigh | 0.68981 | 0.68981 | 0.68981 | 0.0 | 6.78 Comm | 0.46692 | 0.46692 | 0.46692 | 0.0 | 4.59 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.21 Other | | 0.668 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 80 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 : 1044533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044533 -484.96675 -484.96675 -376.61395 653.11646 80.800213 -1863.7585 -484.96675 0 1044600 -484.97305 -484.97305 68.079447 188.28641 70.912049 -54.960114 -484.97305 0 1044700 -484.97335 -484.97335 1.6532701 -1.7844184 4.381458 2.3627706 -484.97335 0 1044800 -484.97336 -484.97336 -0.20773479 -0.84568622 -0.50875976 0.7312416 -484.97336 0 1044900 -484.97336 -484.97336 0.7146964 -0.15350353 1.2876012 1.0099915 -484.97336 0 1045000 -484.97336 -484.97336 0.12468116 -0.0094981914 0.10578504 0.27775665 -484.97336 0 1045100 -484.97336 -484.97336 0.0018791156 -0.0045142929 0.029657294 -0.019505654 -484.97336 0 1045200 -484.97336 -484.97336 0.01406209 0.013711625 0.020813751 0.0076608922 -484.97336 0 1045300 -484.97336 -484.97336 0.011358681 0.01171553 0.014904741 0.0074557713 -484.97336 0 1045354 -484.97336 -484.97336 -1.8158498e-08 -5.6160932e-07 4.9837967e-07 8.7541552e-09 -484.97336 0 Loop time of 16.6397 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.96675379 -484.973356984 -484.973356984 Force two-norm initial, final = 1.64152 2.74293e-09 Force max component initial, final = 1.48402 6.49662e-10 Final line search alpha, max atom move = 1 6.49662e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 85.56 Neigh | 0.81367 | 0.81367 | 0.81367 | 0.0 | 4.89 Comm | 0.43346 | 0.43346 | 0.43346 | 0.0 | 2.60 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.022186 | 0.022186 | 0.022186 | 0.0 | 0.13 Other | | 1.133 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 104 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 : 1045354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045354 -485.15994 -485.15994 -408.46064 652.03179 118.35543 -1995.7691 -485.15994 0 1045400 -485.16721 -485.16721 60.514168 228.14855 -17.149896 -29.456148 -485.16721 0 1045500 -485.16783 -485.16783 20.032998 36.052635 -11.440179 35.486537 -485.16783 0 1045600 -485.16785 -485.16785 3.1513132 4.7895216 -5.3656647 10.030083 -485.16785 0 1045700 -485.16785 -485.16785 -0.11878163 -0.19388223 -0.14795529 -0.014507373 -485.16785 0 1045800 -485.16785 -485.16785 -6.3022992e-05 0.0063599687 -0.0030213258 -0.0035277119 -485.16785 0 1045900 -485.16785 -485.16785 6.1169631e-08 2.019011e-09 1.3553007e-07 4.5959814e-08 -485.16785 0 1046000 -485.16785 -485.16785 1.3858928e-07 6.2697546e-08 3.990732e-07 -4.6002921e-08 -485.16785 0 1046100 -485.16785 -485.16785 -5.6070341e-09 -1.218367e-08 7.3488697e-09 -1.1986302e-08 -485.16785 0 1046115 -485.16785 -485.16785 3.2883184e-09 1.5189303e-08 1.4638165e-08 -1.9962512e-08 -485.16785 0 Loop time of 15.6049 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.159944369 -485.167849756 -485.167849756 Force two-norm initial, final = 1.75014 2.32789e-11 Force max component initial, final = 1.58869 1.58933e-11 Final line search alpha, max atom move = 1 1.58933e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.393 | 13.393 | 13.393 | 0.0 | 85.82 Neigh | 0.93996 | 0.93996 | 0.93996 | 0.0 | 6.02 Comm | 0.41002 | 0.41002 | 0.41002 | 0.0 | 2.63 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0016847 | 0.0016847 | 0.0016847 | 0.0 | 0.01 Other | | 0.86 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 116 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 : 1046115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046115 -485.36507 -485.36507 -448.66042 599.39366 161.25139 -2106.6263 -485.36507 0 1046200 -485.37373 -485.37373 32.560152 1.8177971 90.657109 5.2055514 -485.37373 0 1046300 -485.37397 -485.37397 -2.035641 -4.006013 -1.5276737 -0.57323635 -485.37397 0 1046400 -485.37397 -485.37397 -0.60494976 1.3801575 -0.23140067 -2.9636061 -485.37397 0 1046500 -485.37397 -485.37397 -1.325352 -1.4106975 -1.4683013 -1.0970572 -485.37397 0 1046600 -485.37397 -485.37397 0.0045114935 0.0080703326 0.0083975253 -0.0029333775 -485.37397 0 1046700 -485.37397 -485.37397 0.011206747 0.013329836 0.010251619 0.010038786 -485.37397 0 1046800 -485.37397 -485.37397 0.00012072224 9.6160045e-05 0.00029580827 -2.9801588e-05 -485.37397 0 1046900 -485.37397 -485.37397 -8.2790542e-09 2.8387193e-08 -7.7111879e-09 -4.5513168e-08 -485.37397 0 1046976 -485.37397 -485.37397 -9.9473931e-09 -1.911128e-08 1.1612213e-10 -1.0847022e-08 -485.37397 0 Loop time of 17.579 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.365068003 -485.373971915 -485.373971915 Force two-norm initial, final = 1.82849 1.9291e-11 Force max component initial, final = 1.67644 1.52002e-11 Final line search alpha, max atom move = 1 1.52002e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.135 | 15.135 | 15.135 | 0.0 | 86.10 Neigh | 0.91447 | 0.91447 | 0.91447 | 0.0 | 5.20 Comm | 0.45031 | 0.45031 | 0.45031 | 0.0 | 2.56 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.01 Other | | 1.077 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 116 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 : 1046976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046976 -485.57353 -485.57353 -437.67556 537.94176 219.6776 -2070.646 -485.57353 0 1047000 -485.58148 -485.58148 -113.4211 -307.79988 22.305538 -54.768961 -485.58148 0 1047100 -485.58252 -485.58252 6.6971192 4.5342512 5.3045173 10.252589 -485.58252 0 1047200 -485.58252 -485.58252 -4.8073836 -6.5043405 -0.64578511 -7.2720251 -485.58252 0 1047300 -485.58252 -485.58252 -0.01440764 -0.16551106 0.042558229 0.079729909 -485.58252 0 1047400 -485.58252 -485.58252 -0.0059220946 0.010605035 -0.030129605 0.001758286 -485.58252 0 1047500 -485.58252 -485.58252 -0.00052247954 -0.0001383364 -0.00057656399 -0.00085253823 -485.58252 0 1047600 -485.58252 -485.58252 -3.7797124e-06 8.8415494e-06 1.2313068e-05 -3.2493755e-05 -485.58252 0 1047700 -485.58252 -485.58252 -4.6107866e-08 -8.3005279e-07 5.7183056e-07 1.1989863e-07 -485.58252 0 1047793 -485.58252 -485.58252 5.6765636e-08 -1.9291427e-09 1.0377801e-07 6.8448043e-08 -485.58252 0 Loop time of 16.3093 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.573531688 -485.582522894 -485.582522894 Force two-norm initial, final = 1.79412 1.01023e-10 Force max component initial, final = 1.64729 8.25375e-11 Final line search alpha, max atom move = 1 8.25375e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 88.15 Neigh | 0.55592 | 0.55592 | 0.55592 | 0.0 | 3.41 Comm | 0.43409 | 0.43409 | 0.43409 | 0.0 | 2.66 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.14 Other | | 0.9206 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1047793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047793 -485.77444 -485.77444 -409.6833 437.30335 289.24351 -1955.5968 -485.77444 0 1047800 -485.77983 -485.77983 299.1969 252.49627 42.501943 602.5925 -485.77983 0 1047900 -485.7827 -485.7827 -110.77797 12.863186 -130.76702 -214.43007 -485.7827 0 1048000 -485.78275 -485.78275 -0.27841071 -3.3521245 3.5581217 -1.0412293 -485.78275 0 1048100 -485.78275 -485.78275 1.6281455 0.56291557 1.7124513 2.6090697 -485.78275 0 1048200 -485.78275 -485.78275 -0.16566254 -0.43844627 0.11826877 -0.17681011 -485.78275 0 1048300 -485.78275 -485.78275 -0.19306759 -0.063939498 -0.32414441 -0.19111886 -485.78275 0 1048400 -485.78275 -485.78275 0.073501503 0.085704811 0.029253381 0.10554632 -485.78275 0 1048500 -485.78275 -485.78275 0.0051484671 0.0059871936 0.005301433 0.0041567745 -485.78275 0 1048600 -485.78275 -485.78275 3.0923376e-07 -8.4971315e-07 1.5113988e-06 2.6601563e-07 -485.78275 0 1048700 -485.78275 -485.78275 6.2549322e-10 3.3948028e-10 -5.480498e-10 2.0850492e-09 -485.78275 0 1048738 -485.78275 -485.78275 2.2347214e-09 -1.027874e-09 9.2386802e-09 -1.5066421e-09 -485.78275 0 Loop time of 18.8204 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.774442215 -485.782751175 -485.782751175 Force two-norm initial, final = 1.69074 7.89777e-12 Force max component initial, final = 1.5553 7.34547e-12 Final line search alpha, max atom move = 1 7.34547e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 87.11 Neigh | 0.63193 | 0.63193 | 0.63193 | 0.0 | 3.36 Comm | 0.57142 | 0.57142 | 0.57142 | 0.0 | 3.04 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 0.01 Other | | 1.22 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1048738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048738 -485.95581 -485.95581 -374.6554 264.85867 360.16304 -1748.9879 -485.95581 0 1048800 -485.96214 -485.96214 -31.072168 -127.25404 -125.61683 159.65436 -485.96214 0 1048900 -485.96252 -485.96252 -0.79379151 -1.3765656 -3.7790862 2.7742773 -485.96252 0 1049000 -485.96252 -485.96252 -5.1588986 -4.5100296 -8.4548036 -2.5118627 -485.96252 0 1049100 -485.96252 -485.96252 -1.464548 -2.8785189 -0.57529379 -0.93983131 -485.96252 0 1049200 -485.96252 -485.96252 -0.11607536 -0.22615601 -0.16704649 0.044976431 -485.96252 0 1049300 -485.96252 -485.96252 0.019164233 0.010666328 0.024328174 0.022498197 -485.96252 0 1049400 -485.96252 -485.96252 -0.0057492058 -0.0054601248 0.010299136 -0.022086629 -485.96252 0 1049500 -485.96252 -485.96252 4.2345972e-06 1.4987512e-06 1.0879683e-06 1.0117072e-05 -485.96252 0 1049600 -485.96252 -485.96252 1.003645e-07 2.5994243e-07 1.5647428e-07 -1.1532321e-07 -485.96252 0 1049700 -485.96252 -485.96252 1.9358894e-08 1.0063621e-08 3.696803e-08 1.104503e-08 -485.96252 0 1049752 -485.96252 -485.96252 -9.0259552e-09 -5.3600265e-09 -1.8318277e-08 -3.3995621e-09 -485.96252 0 Loop time of 21.3178 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.955805472 -485.962524806 -485.962524806 Force two-norm initial, final = 1.50805 1.65415e-11 Force max component initial, final = 1.3906 1.45603e-11 Final line search alpha, max atom move = 1 1.45603e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.9 | 17.9 | 17.9 | 0.0 | 83.97 Neigh | 1.5799 | 1.5799 | 1.5799 | 0.0 | 7.41 Comm | 0.66777 | 0.66777 | 0.66777 | 0.0 | 3.13 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.022678 | 0.022678 | 0.022678 | 0.0 | 0.11 Other | | 1.147 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 206 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049752 -486.10529 -486.10529 -320.46563 29.494216 448.40044 -1439.2916 -486.10529 0 1049800 -486.10962 -486.10962 -25.452035 -86.324445 81.97553 -72.007191 -486.10962 0 1049900 -486.10986 -486.10986 -3.1094025 5.9736111 -10.186968 -5.1148505 -486.10986 0 1050000 -486.10987 -486.10987 4.1568994 4.6588741 -0.17360594 7.98543 -486.10987 0 1050100 -486.10987 -486.10987 -1.2554194 -6.0431104 0.47109182 1.8057602 -486.10987 0 1050200 -486.10987 -486.10987 0.42169934 0.85343458 -0.50683675 0.9185002 -486.10987 0 1050300 -486.10987 -486.10987 0.010620953 0.0054203856 0.031104889 -0.0046624173 -486.10987 0 1050400 -486.10987 -486.10987 -0.01895539 -0.0089137071 -0.036223689 -0.011728774 -486.10987 0 1050423 -486.10987 -486.10987 -0.00046842585 -0.00093009493 -0.0021647346 0.001689552 -486.10987 0 Loop time of 13.6491 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.105291746 -486.10987114 -486.10987114 Force two-norm initial, final = 1.25753 2.73709e-06 Force max component initial, final = 1.14408 1.72019e-06 Final line search alpha, max atom move = 1 1.72019e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.913 | 11.913 | 11.913 | 0.0 | 87.28 Neigh | 0.6865 | 0.6865 | 0.6865 | 0.0 | 5.03 Comm | 0.33021 | 0.33021 | 0.33021 | 0.0 | 2.42 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.16 Other | | 0.697 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1050423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050423 -486.21289 -486.21289 -240.12061 -211.51425 518.14279 -1026.9904 -486.21289 0 1050500 -486.21525 -486.21525 -10.876269 -38.888677 1.8668219 4.3930469 -486.21525 0 1050600 -486.21529 -486.21529 0.49941862 2.2988861 -1.0761165 0.27548626 -486.21529 0 1050700 -486.21529 -486.21529 -0.24703291 -0.18287199 0.13754043 -0.69576718 -486.21529 0 1050800 -486.21529 -486.21529 -0.016836593 0.010110632 -0.071219891 0.010599481 -486.21529 0 1050900 -486.21529 -486.21529 0.0016198599 0.0013180145 0.014799663 -0.011258098 -486.21529 0 1051000 -486.21529 -486.21529 0.00017393666 4.0863878e-05 0.00014692448 0.00033402162 -486.21529 0 1051100 -486.21529 -486.21529 1.2567268e-06 1.2048514e-06 1.6038099e-06 9.6151925e-07 -486.21529 0 1051200 -486.21529 -486.21529 1.4165927e-08 -4.1515439e-09 3.4181988e-08 1.2467335e-08 -486.21529 0 1051300 -486.21529 -486.21529 -3.4560265e-09 -9.9900171e-09 -1.8755469e-08 1.8377407e-08 -486.21529 0 1051400 -486.21529 -486.21529 -1.0324968e-08 -6.1286325e-09 -2.5531867e-08 6.8559631e-10 -486.21529 0 1051487 -486.21529 -486.21529 -5.0957197e-12 -8.6065183e-10 2.364144e-09 -1.5187793e-09 -486.21529 0 Loop time of 20.9925 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.212893627 -486.215292085 -486.215292085 Force two-norm initial, final = 0.96928 3.59889e-12 Force max component initial, final = 0.81619 1.87827e-12 Final line search alpha, max atom move = 1 1.87827e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.569 | 18.569 | 18.569 | 0.0 | 88.46 Neigh | 0.5819 | 0.5819 | 0.5819 | 0.0 | 2.77 Comm | 0.60889 | 0.60889 | 0.60889 | 0.0 | 2.90 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0023108 | 0.0023108 | 0.0023108 | 0.0 | 0.01 Other | | 1.23 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1051487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051487 -486.27287 -486.27287 -116.90916 -402.02122 603.464 -552.17027 -486.27287 0 1051500 -486.27352 -486.27352 24.515152 30.365551 37.50814 5.6717644 -486.27352 0 1051600 -486.27368 -486.27368 -3.5313176 3.4238957 -6.8609939 -7.1568546 -486.27368 0 1051700 -486.27368 -486.27368 1.1827975 0.55993902 -0.0030285781 2.9914821 -486.27368 0 1051800 -486.27368 -486.27368 -0.21411846 0.010805469 1.4515246 -2.1046854 -486.27368 0 1051900 -486.27368 -486.27368 0.51243777 0.62531065 1.0339285 -0.12192589 -486.27368 0 1052000 -486.27368 -486.27368 -0.0027918623 -0.017991525 -0.0056187204 0.015234658 -486.27368 0 1052100 -486.27368 -486.27368 -0.0017267982 0.011828336 -0.0070571131 -0.0099516171 -486.27368 0 1052200 -486.27368 -486.27368 -1.356398e-06 -3.0923637e-05 3.6222845e-05 -9.3684019e-06 -486.27368 0 1052300 -486.27368 -486.27368 -2.5486351e-07 -4.923264e-07 -9.8988666e-08 -1.7327545e-07 -486.27368 0 1052400 -486.27368 -486.27368 1.4553624e-09 3.5767747e-09 4.1798099e-10 3.7133148e-10 -486.27368 0 1052405 -486.27368 -486.27368 -4.1712506e-09 -7.0843731e-09 -4.975939e-09 -4.5343971e-10 -486.27368 0 Loop time of 18.1889 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.272867459 -486.273682246 -486.273682246 Force two-norm initial, final = 0.740449 7.88967e-12 Force max component initial, final = 0.47953 5.6299e-12 Final line search alpha, max atom move = 1 5.6299e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.16 | 16.16 | 16.16 | 0.0 | 88.85 Neigh | 0.54312 | 0.54312 | 0.54312 | 0.0 | 2.99 Comm | 0.44913 | 0.44913 | 0.44913 | 0.0 | 2.47 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.01 Other | | 1.034 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1052405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052405 -486.28563 -486.28563 -23.338545 -627.93478 664.78899 -106.86984 -486.28563 0 1052500 -486.28583 -486.28583 0.71936966 3.9694896 -4.821451 3.0100704 -486.28583 0 1052600 -486.28583 -486.28583 -0.028249912 0.47385171 -0.17820659 -0.38039486 -486.28583 0 1052700 -486.28583 -486.28583 0.0058233349 -0.027376764 0.038326968 0.0065198007 -486.28583 0 1052800 -486.28583 -486.28583 -4.0722949e-06 -0.00012709057 -5.5492033e-05 0.00017036572 -486.28583 0 1052811 -486.28583 -486.28583 0.0024487341 0.0023771208 0.0025430541 0.0024260274 -486.28583 0 Loop time of 8.02974 on 1 procs for 406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.28563428 -486.285828765 -486.285828765 Force two-norm initial, final = 0.732875 3.79891e-06 Force max component initial, final = 0.528222 2.02006e-06 Final line search alpha, max atom move = 1 2.02006e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0996 | 7.0996 | 7.0996 | 0.0 | 88.42 Neigh | 0.22346 | 0.22346 | 0.22346 | 0.0 | 2.78 Comm | 0.19394 | 0.19394 | 0.19394 | 0.0 | 2.42 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.5116 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1052811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052811 -486.25679 -486.25679 57.56111 -808.0533 693.76901 286.96761 -486.25679 0 1052900 -486.25718 -486.25718 -5.9104963 -11.21325 -5.1393445 -1.3788946 -486.25718 0 1053000 -486.25718 -486.25718 -0.72087936 -1.6480538 1.3594255 -1.8740097 -486.25718 0 1053100 -486.25719 -486.25719 0.020144757 0.058718465 -0.25856813 0.26028394 -486.25719 0 1053200 -486.25719 -486.25719 -0.065432557 -0.5461932 0.15892889 0.19096663 -486.25719 0 1053300 -486.25719 -486.25719 -0.0003562044 -0.0011178734 -0.0015207504 0.0015700106 -486.25719 0 1053374 -486.25719 -486.25719 -3.9379857e-05 -0.0001948209 -3.2767845e-05 0.00010944918 -486.25719 0 Loop time of 11.0715 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.256789597 -486.257185211 -486.257185211 Force two-norm initial, final = 0.880369 1.86969e-07 Force max component initial, final = 0.642047 1.54854e-07 Final line search alpha, max atom move = 1 1.54854e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8123 | 9.8123 | 9.8123 | 0.0 | 88.63 Neigh | 0.17791 | 0.17791 | 0.17791 | 0.0 | 1.61 Comm | 0.25928 | 0.25928 | 0.25928 | 0.0 | 2.34 Output | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.19 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.01 Other | | 0.8002 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1053374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053374 -486.19623 -486.19623 129.09694 -897.81318 692.243 592.86099 -486.19623 0 1053400 -486.19716 -486.19716 -32.009618 -30.443921 -43.544964 -22.03997 -486.19716 0 1053500 -486.19722 -486.19722 -0.1838609 -1.3919212 0.21703473 0.62330376 -486.19722 0 1053600 -486.19723 -486.19723 0.19127495 0.25129744 0.28450682 0.038020584 -486.19723 0 1053700 -486.19723 -486.19723 0.038500697 -0.027030586 0.01700299 0.12552969 -486.19723 0 1053800 -486.19723 -486.19723 -0.00040199611 -0.0047362264 -0.0045310773 0.0080613153 -486.19723 0 1053809 -486.19723 -486.19723 5.9089519e-05 0.00020764318 0.00014926766 -0.00017964228 -486.19723 0 Loop time of 8.84901 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 = -486.196231212 -486.197225149 -486.197225149 Force two-norm initial, final = 1.02954 1.71134e-06 Force max component initial, final = 0.713389 4.39581e-07 Final line search alpha, max atom move = 1 4.39581e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6879 | 7.6879 | 7.6879 | 0.0 | 86.88 Neigh | 0.45171 | 0.45171 | 0.45171 | 0.0 | 5.10 Comm | 0.21519 | 0.21519 | 0.21519 | 0.0 | 2.43 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.4931 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1053809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053809 -486.11619 -486.11619 184.45874 -913.09945 658.26894 808.20672 -486.11619 0 1053900 -486.11775 -486.11775 6.3117838 1.2452767 12.961975 4.7280995 -486.11775 0 1054000 -486.11776 -486.11776 -1.3757256 -0.66561778 -4.2285822 0.76702323 -486.11776 0 1054097 -486.11776 -486.11776 -0.010779964 -0.11327631 0.023886799 0.057049617 -486.11776 0 Loop time of 5.87621 on 1 procs for 288 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.116191602 -486.117760776 -486.117760776 Force two-norm initial, final = 1.12194 0.000155972 Force max component initial, final = 0.725588 9.00559e-05 Final line search alpha, max atom move = 1 9.00559e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1185 | 5.1185 | 5.1185 | 0.0 | 87.11 Neigh | 0.346 | 0.346 | 0.346 | 0.0 | 5.89 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 2.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.016974 | 0.016974 | 0.016974 | 0.0 | 0.29 Other | | 0.274 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1054097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054097 -486.02849 -486.02849 187.17942 -891.4456 584.66911 868.31476 -486.02849 0 1054100 -486.0289 -486.0289 -163.09919 -192.38903 -663.04185 366.1333 -486.0289 0 1054200 -486.03026 -486.03026 1.1928095 1.3781117 2.2648099 -0.06449301 -486.03026 0 1054300 -486.03026 -486.03026 -0.21701025 -0.97595802 0.47166909 -0.14674182 -486.03026 0 1054400 -486.03026 -486.03026 -0.045218121 -0.057419357 -0.033416441 -0.044818565 -486.03026 0 1054500 -486.03026 -486.03026 0.02624368 0.039176745 0.048168113 -0.0086138187 -486.03026 0 1054600 -486.03026 -486.03026 2.0103123e-05 2.3944499e-05 1.6020897e-05 2.0343974e-05 -486.03026 0 1054684 -486.03026 -486.03026 -1.7786454e-08 6.7590139e-08 -2.043894e-07 8.34399e-08 -486.03026 0 Loop time of 11.6649 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.028487665 -486.030257813 -486.030257813 Force two-norm initial, final = 1.11767 1.89858e-10 Force max component initial, final = 0.708455 1.62415e-10 Final line search alpha, max atom move = 1 1.62415e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 88.43 Neigh | 0.35662 | 0.35662 | 0.35662 | 0.0 | 3.06 Comm | 0.20555 | 0.20555 | 0.20555 | 0.0 | 1.76 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.7864 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1054684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054684 -485.94336 -485.94336 196.0882 -785.29719 504.48458 869.07722 -485.94336 0 1054700 -485.94485 -485.94485 23.273609 20.953768 47.991368 0.87569058 -485.94485 0 1054800 -485.94503 -485.94503 -1.6875637 -4.4001057 -0.21677764 -0.44580789 -485.94503 0 1054900 -485.94503 -485.94503 0.6974276 0.28806413 0.77916256 1.0250561 -485.94503 0 1055000 -485.94503 -485.94503 -0.080008469 -0.028591946 0.56684197 -0.77827543 -485.94503 0 1055100 -485.94503 -485.94503 0.031173604 0.021599141 0.021394908 0.050526763 -485.94503 0 1055200 -485.94503 -485.94503 -0.010588778 -0.0010902941 -0.034354958 0.0036789191 -485.94503 0 1055300 -485.94503 -485.94503 -0.018804968 0.0068189826 -0.057120338 -0.0061135477 -485.94503 0 1055400 -485.94503 -485.94503 5.3107444e-05 0.00025954818 -0.00019761083 9.7384982e-05 -485.94503 0 1055500 -485.94503 -485.94503 8.0667894e-07 6.3879088e-07 1.1614864e-06 6.1975952e-07 -485.94503 0 1055600 -485.94503 -485.94503 -1.718492e-09 -1.6261158e-08 -9.5013283e-09 2.060701e-08 -485.94503 0 1055625 -485.94503 -485.94503 -1.3214536e-08 -4.2190892e-08 -1.4074433e-08 1.6621717e-08 -485.94503 0 Loop time of 18.4218 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.943363767 -485.945027407 -485.945027407 Force two-norm initial, final = 1.03922 4.54815e-11 Force max component initial, final = 0.690752 3.35472e-11 Final line search alpha, max atom move = 1 3.35472e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.493 | 16.493 | 16.493 | 0.0 | 89.53 Neigh | 0.26947 | 0.26947 | 0.26947 | 0.0 | 1.46 Comm | 0.3928 | 0.3928 | 0.3928 | 0.0 | 2.13 Output | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.11 Modify | 0.038812 | 0.038812 | 0.038812 | 0.0 | 0.21 Other | | 1.206 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1055625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055625 -485.86905 -485.86905 182.76376 -645.21682 414.30943 779.19866 -485.86905 0 1055700 -485.87031 -485.87031 4.0094213 1.8016077 9.8633262 0.36332997 -485.87031 0 1055800 -485.87033 -485.87033 5.3248532 -1.530318 4.8188669 12.686011 -485.87033 0 1055900 -485.87033 -485.87033 -0.00080081363 -0.11255064 0.19555748 -0.085409281 -485.87033 0 1056000 -485.87033 -485.87033 -0.0041442669 0.0016329187 0.0020058172 -0.016071537 -485.87033 0 1056100 -485.87033 -485.87033 -1.0730556e-05 -1.0068498e-05 -1.1022618e-05 -1.1100553e-05 -485.87033 0 1056200 -485.87033 -485.87033 -1.4094467e-07 -5.2882096e-07 2.4064764e-07 -1.3466068e-07 -485.87033 0 1056300 -485.87033 -485.87033 3.3010483e-09 -2.3855701e-09 9.5760661e-10 1.1331108e-08 -485.87033 0 1056400 -485.87033 -485.87033 -3.8472439e-09 -9.8117581e-09 -6.5410507e-09 4.811077e-09 -485.87033 0 1056417 -485.87033 -485.87033 2.8802701e-09 2.1252937e-09 3.6660859e-09 2.8494308e-09 -485.87033 0 Loop time of 15.6207 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.869053017 -485.870327672 -485.870327672 Force two-norm initial, final = 0.891901 5.14569e-12 Force max component initial, final = 0.619388 2.91409e-12 Final line search alpha, max atom move = 1 2.91409e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 88.21 Neigh | 0.38268 | 0.38268 | 0.38268 | 0.0 | 2.45 Comm | 0.48831 | 0.48831 | 0.48831 | 0.0 | 3.13 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.01 Other | | 0.9688 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1056417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056417 -485.81166 -485.81166 122.74937 -491.01113 288.89891 570.36033 -485.81166 0 1056500 -485.81238 -485.81238 -7.4282797 -14.778096 4.5250128 -12.031756 -485.81238 0 1056600 -485.81238 -485.81238 2.6512422 -0.31300039 6.6743172 1.5924099 -485.81238 0 1056700 -485.81238 -485.81238 -0.034704789 0.47792738 -0.14977865 -0.4322631 -485.81238 0 1056770 -485.81238 -485.81238 -0.026903918 -0.1363779 0.022219425 0.033446717 -485.81238 0 Loop time of 7.03962 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.811656284 -485.812380002 -485.812380002 Force two-norm initial, final = 0.659123 0.00011449 Force max component initial, final = 0.453433 0.000108446 Final line search alpha, max atom move = 1 0.000108446 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9875 | 5.9875 | 5.9875 | 0.0 | 85.05 Neigh | 0.36909 | 0.36909 | 0.36909 | 0.0 | 5.24 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 2.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.02121 | 0.02121 | 0.02121 | 0.0 | 0.30 Other | | 0.5161 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1056770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056770 -485.77536 -485.77536 89.040069 -290.22409 177.58535 379.75894 -485.77536 0 1056800 -485.77564 -485.77564 -12.537092 -7.8457934 19.159396 -48.924879 -485.77564 0 1056900 -485.77567 -485.77567 1.5227842 5.6544551 4.4842742 -5.5703767 -485.77567 0 1057000 -485.77567 -485.77567 0.063050188 0.55655137 -0.15208004 -0.21532076 -485.77567 0 1057100 -485.77567 -485.77567 0.1468652 0.19945354 0.094429995 0.14671205 -485.77567 0 1057200 -485.77567 -485.77567 -0.0016365142 -0.0018826619 -0.0020325758 -0.00099430487 -485.77567 0 1057225 -485.77567 -485.77567 -2.5799716e-06 1.6573828e-06 -5.2918111e-06 -4.1054867e-06 -485.77567 0 Loop time of 8.87685 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 = -485.775359341 -485.775669345 -485.775669345 Force two-norm initial, final = 0.417215 2.97527e-08 Force max component initial, final = 0.301929 6.23556e-09 Final line search alpha, max atom move = 1 6.23556e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0259 | 8.0259 | 8.0259 | 0.0 | 90.41 Neigh | 0.17272 | 0.17272 | 0.17272 | 0.0 | 1.95 Comm | 0.13592 | 0.13592 | 0.13592 | 0.0 | 1.53 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.541 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057225 -485.76257 -485.76257 21.699176 -105.83443 44.068567 126.86339 -485.76257 0 1057300 -485.76261 -485.76261 9.8969549 14.428213 4.0884049 11.174247 -485.76261 0 1057400 -485.76261 -485.76261 -2.2398519 -2.9429857 -2.2381383 -1.5384317 -485.76261 0 1057500 -485.76261 -485.76261 -0.77651973 -1.0380173 -0.68384671 -0.60769515 -485.76261 0 1057600 -485.76261 -485.76261 0.034405496 -0.0072818569 -0.19234207 0.30284041 -485.76261 0 1057700 -485.76261 -485.76261 -0.00016279627 -0.00014970134 -0.00016153994 -0.00017714753 -485.76261 0 1057800 -485.76261 -485.76261 -4.2183852e-06 3.835574e-08 2.0254753e-06 -1.4718986e-05 -485.76261 0 1057900 -485.76261 -485.76261 1.380977e-08 3.035329e-09 1.3711761e-08 2.4682218e-08 -485.76261 0 1057979 -485.76261 -485.76261 2.993376e-08 8.7127418e-08 6.5246405e-09 -3.8507775e-09 -485.76261 0 Loop time of 14.4442 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.762567711 -485.762609531 -485.762609531 Force two-norm initial, final = 0.141011 6.98912e-11 Force max component initial, final = 0.100869 6.92782e-11 Final line search alpha, max atom move = 1 6.92782e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 90.68 Neigh | 0.1385 | 0.1385 | 0.1385 | 0.0 | 0.96 Comm | 0.21021 | 0.21021 | 0.21021 | 0.0 | 1.46 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 0.9956 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1057979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057979 -485.7738 -485.7738 -9.6441189 116.71058 -40.017934 -105.625 -485.7738 0 1058000 -485.77384 -485.77384 -6.290331 -41.612518 5.4366128 17.304912 -485.77384 0 1058100 -485.77384 -485.77384 -0.23411967 2.2394328 -3.6779696 0.73617778 -485.77384 0 1058200 -485.77384 -485.77384 1.7278599 2.385181 3.0658087 -0.26740995 -485.77384 0 1058300 -485.77384 -485.77384 -0.24373149 -1.0324482 -0.25413942 0.55539318 -485.77384 0 1058400 -485.77384 -485.77384 -0.060941407 -0.15359479 -0.055431151 0.026201717 -485.77384 0 1058500 -485.77384 -485.77384 0.00016084265 5.0550362e-05 0.00013581404 0.00029616357 -485.77384 0 1058600 -485.77384 -485.77384 0.00023184789 0.0001773228 0.000356786 0.00016143485 -485.77384 0 1058700 -485.77384 -485.77384 1.5539985e-08 2.5002116e-08 9.635549e-09 1.1982291e-08 -485.77384 0 1058763 -485.77384 -485.77384 4.5396344e-08 7.0678095e-08 9.3335248e-08 -2.782431e-08 -485.77384 0 Loop time of 15.0808 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.773803789 -485.773841241 -485.773841241 Force two-norm initial, final = 0.133873 9.9103e-11 Force max component initial, final = 0.0927979 7.42126e-11 Final line search alpha, max atom move = 1 7.42126e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.454 | 13.454 | 13.454 | 0.0 | 89.21 Neigh | 0.14011 | 0.14011 | 0.14011 | 0.0 | 0.93 Comm | 0.39717 | 0.39717 | 0.39717 | 0.0 | 2.63 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.01 Other | | 1.087 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1058763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058763 -485.80826 -485.80826 -58.922149 309.46454 -163.581 -322.64999 -485.80826 0 1058800 -485.8085 -485.8085 2.9989759 -3.8899083 6.0162468 6.8705891 -485.8085 0 1058900 -485.80852 -485.80852 1.5760596 2.9068909 -0.18238508 2.0036729 -485.80852 0 1059000 -485.80852 -485.80852 -0.1243504 -0.46945988 0.24705548 -0.1506468 -485.80852 0 1059100 -485.80852 -485.80852 -0.016751302 -0.037546364 -0.0065841172 -0.0061234243 -485.80852 0 1059200 -485.80852 -485.80852 0.00012912105 8.0964403e-05 0.00011477092 0.00019162782 -485.80852 0 1059300 -485.80852 -485.80852 -1.9494048e-09 -1.4559026e-08 3.7858845e-08 -2.9148033e-08 -485.80852 0 1059321 -485.80852 -485.80852 -3.0934202e-08 -2.6726525e-08 -1.7295122e-08 -4.878096e-08 -485.80852 0 Loop time of 10.9252 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.808261686 -485.808523619 -485.808523619 Force two-norm initial, final = 0.389892 7.30664e-11 Force max component initial, final = 0.256541 3.87876e-11 Final line search alpha, max atom move = 1 3.87876e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6845 | 9.6845 | 9.6845 | 0.0 | 88.64 Neigh | 0.28193 | 0.28193 | 0.28193 | 0.0 | 2.58 Comm | 0.29607 | 0.29607 | 0.29607 | 0.0 | 2.71 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.6612 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1059321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059321 -485.86376 -485.86376 -127.7013 454.35485 -280.99735 -556.4614 -485.86376 0 1059400 -485.86444 -485.86444 -5.8274281 -12.587689 -4.3136426 -0.58095234 -485.86444 0 1059500 -485.86446 -485.86446 -0.24175397 0.15708704 -0.10188909 -0.78045986 -485.86446 0 1059600 -485.86446 -485.86446 0.37299686 -0.094562569 0.43986515 0.77368799 -485.86446 0 1059700 -485.86446 -485.86446 0.26763309 0.37036767 0.14074198 0.29178961 -485.86446 0 1059800 -485.86446 -485.86446 0.00053819981 -0.00010071835 -0.00027021184 0.0019855296 -485.86446 0 1059813 -485.86446 -485.86446 -0.00014912949 -0.00021002744 -0.00021171397 -2.5647058e-05 -485.86446 0 Loop time of 9.91322 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.86375771 -485.864456162 -485.864456162 Force two-norm initial, final = 0.631135 9.13251e-07 Force max component initial, final = 0.442429 1.91178e-07 Final line search alpha, max atom move = 1 1.91178e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3562 | 8.3562 | 8.3562 | 0.0 | 84.29 Neigh | 0.50783 | 0.50783 | 0.50783 | 0.0 | 5.12 Comm | 0.3835 | 0.3835 | 0.3835 | 0.0 | 3.87 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.18 Other | | 0.6481 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1059813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059813 -485.93643 -485.93643 -155.19574 630.14531 -392.67258 -703.05996 -485.93643 0 1059900 -485.93759 -485.93759 1.6778187 -5.2075165 4.5940447 5.646928 -485.93759 0 1060000 -485.9376 -485.9376 -0.87420442 0.76954462 -1.9980731 -1.3940847 -485.9376 0 1060100 -485.9376 -485.9376 0.041354131 0.18271154 0.2478443 -0.30649344 -485.9376 0 1060200 -485.9376 -485.9376 1.6811088e-05 -0.00024408185 -0.00022899342 0.00052350854 -485.9376 0 1060300 -485.9376 -485.9376 4.936554e-08 1.7589721e-07 -5.1413687e-08 2.3613094e-08 -485.9376 0 1060400 -485.9376 -485.9376 -2.1087622e-08 -2.1319697e-08 -2.3946407e-08 -1.7996762e-08 -485.9376 0 1060443 -485.9376 -485.9376 -5.6810083e-09 -1.0439693e-08 -7.4175495e-09 8.1421743e-10 -485.9376 0 Loop time of 12.5384 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 = -485.936430495 -485.937600874 -485.937600874 Force two-norm initial, final = 0.835245 1.36669e-11 Force max component initial, final = 0.558942 8.29705e-12 Final line search alpha, max atom move = 1 8.29705e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.889 | 10.889 | 10.889 | 0.0 | 86.85 Neigh | 0.53545 | 0.53545 | 0.53545 | 0.0 | 4.27 Comm | 0.37361 | 0.37361 | 0.37361 | 0.0 | 2.98 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 0.7385 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1060443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060443 -486.02036 -486.02036 -190.23797 752.90144 -497.93606 -825.67929 -486.02036 0 1060500 -486.02189 -486.02189 3.88868 -6.0027273 10.297496 7.3712713 -486.02189 0 1060600 -486.02195 -486.02195 -2.1926052 -9.998678 4.7550791 -1.3342166 -486.02195 0 1060700 -486.02195 -486.02195 0.94715271 1.1080354 1.9896323 -0.25620956 -486.02195 0 1060800 -486.02195 -486.02195 -0.38908249 -0.49952082 0.053075513 -0.72080217 -486.02195 0 1060900 -486.02195 -486.02195 -0.019756108 -0.011173142 -0.0050302613 -0.043064921 -486.02195 0 1061000 -486.02195 -486.02195 -9.6705698e-06 7.9181493e-05 -6.5368951e-05 -4.2824251e-05 -486.02195 0 1061100 -486.02195 -486.02195 1.0672458e-07 4.7970612e-07 4.9794055e-07 -6.5747292e-07 -486.02195 0 1061200 -486.02195 -486.02195 1.6203547e-08 1.0172117e-08 3.0874828e-08 7.5636953e-09 -486.02195 0 1061298 -486.02195 -486.02195 -6.4837399e-10 3.9364299e-10 -6.6040224e-11 -2.2727247e-09 -486.02195 0 Loop time of 16.8659 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.020362779 -486.021952492 -486.021952492 Force two-norm initial, final = 0.997017 3.26903e-12 Force max component initial, final = 0.656364 1.80685e-12 Final line search alpha, max atom move = 1 1.80685e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.634 | 14.634 | 14.634 | 0.0 | 86.77 Neigh | 0.62736 | 0.62736 | 0.62736 | 0.0 | 3.72 Comm | 0.35504 | 0.35504 | 0.35504 | 0.0 | 2.11 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.022309 | 0.022309 | 0.022309 | 0.0 | 0.13 Other | | 1.227 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1061298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061298 -486.10741 -486.10741 -187.11812 840.22258 -559.82251 -841.75444 -486.10741 0 1061300 -486.1077 -486.1077 -156.87318 -240.81579 -132.26767 -97.536094 -486.1077 0 1061400 -486.10912 -486.10912 -15.967522 4.5385329 -29.604554 -22.836545 -486.10912 0 1061500 -486.10913 -486.10913 0.32062058 0.54195685 0.19583479 0.22407009 -486.10913 0 1061600 -486.10913 -486.10913 0.14655424 0.14498581 0.091679354 0.20299757 -486.10913 0 1061700 -486.10913 -486.10913 -0.0013532434 -0.01382554 0.062928823 -0.053163014 -486.10913 0 1061800 -486.10913 -486.10913 0.0032241312 0.0039389749 0.0051223346 0.00061108405 -486.10913 0 1061900 -486.10913 -486.10913 -2.4554241e-05 0.00011128174 -0.00073561845 0.00055067399 -486.10913 0 1062000 -486.10913 -486.10913 -1.6704716e-06 -5.4165889e-07 -2.6132201e-06 -1.856536e-06 -486.10913 0 1062100 -486.10913 -486.10913 -3.8600312e-09 -2.348679e-08 2.0041547e-08 -8.1348505e-09 -486.10913 0 1062182 -486.10913 -486.10913 5.0544468e-09 7.9955134e-09 1.524127e-08 -8.0734433e-09 -486.10913 0 Loop time of 17.4702 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.107412097 -486.109130653 -486.109130653 Force two-norm initial, final = 1.06902 1.56253e-11 Force max component initial, final = 0.669066 1.21157e-11 Final line search alpha, max atom move = 1 1.21157e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.223 | 15.223 | 15.223 | 0.0 | 87.14 Neigh | 0.53714 | 0.53714 | 0.53714 | 0.0 | 3.07 Comm | 0.54526 | 0.54526 | 0.54526 | 0.0 | 3.12 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.01 Other | | 1.162 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1062182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062182 -486.1873 -486.1873 -182.85055 866.46202 -623.94815 -791.06552 -486.1873 0 1062200 -486.18864 -486.18864 3.3065952 -6.180714 -21.8235 37.923999 -486.18864 0 1062300 -486.18883 -486.18883 1.5923776 2.6831968 -0.58601741 2.6799533 -486.18883 0 1062400 -486.18884 -486.18884 1.7733849 2.8736378 -0.84378759 3.2903045 -486.18884 0 1062500 -486.18884 -486.18884 -0.0081025691 0.038455689 0.025901461 -0.088664857 -486.18884 0 1062600 -486.18884 -486.18884 -9.8119052e-05 -0.0013188836 -0.0001259088 0.0011504352 -486.18884 0 1062659 -486.18884 -486.18884 9.4666758e-07 9.2916397e-07 9.3856527e-07 9.7227352e-07 -486.18884 0 Loop time of 9.66853 on 1 procs for 477 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 = -486.187302351 -486.18883571 -486.18883571 Force two-norm initial, final = 1.07635 1.45298e-09 Force max component initial, final = 0.688625 7.72799e-10 Final line search alpha, max atom move = 1 7.72799e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3871 | 8.3871 | 8.3871 | 0.0 | 86.75 Neigh | 0.44179 | 0.44179 | 0.44179 | 0.0 | 4.57 Comm | 0.1739 | 0.1739 | 0.1739 | 0.0 | 1.80 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.01 Other | | 0.6645 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1062659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062659 -486.24869 -486.24869 -115.47019 879.11129 -662.45671 -563.06515 -486.24869 0 1062700 -486.2496 -486.2496 -95.125618 -93.343477 -93.298232 -98.735145 -486.2496 0 1062800 -486.24965 -486.24965 -1.5496814 -4.4673473 1.8166017 -1.9982985 -486.24965 0 1062900 -486.24965 -486.24965 -0.95487752 -0.32012668 -0.80301338 -1.7414925 -486.24965 0 1063000 -486.24965 -486.24965 -0.42721117 -0.76200014 -0.50025322 -0.019380148 -486.24965 0 1063100 -486.24965 -486.24965 0.0026300988 0.0056528195 -0.018613926 0.020851403 -486.24965 0 1063149 -486.24965 -486.24965 -0.00011156082 -0.0006035084 0.0026507558 -0.0023819298 -486.24965 0 Loop time of 9.82089 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.248688106 -486.24964977 -486.24964977 Force two-norm initial, final = 0.995314 1.12255e-05 Force max component initial, final = 0.698604 2.10692e-06 Final line search alpha, max atom move = 1 2.10692e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4077 | 8.4077 | 8.4077 | 0.0 | 85.61 Neigh | 0.52452 | 0.52452 | 0.52452 | 0.0 | 5.34 Comm | 0.29292 | 0.29292 | 0.29292 | 0.0 | 2.98 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.18 Other | | 0.5781 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1063149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063149 -486.27943 -486.27943 -72.80058 780.16889 -683.68363 -314.887 -486.27943 0 1063200 -486.27983 -486.27983 -0.018466736 -15.230862 -0.14090412 15.316366 -486.27983 0 1063300 -486.27984 -486.27984 1.0863919 0.66987 0.28868522 2.3006205 -486.27984 0 1063400 -486.27984 -486.27984 0.074143232 0.042874665 0.09549882 0.084056211 -486.27984 0 1063430 -486.27984 -486.27984 0.044887802 0.10440731 -0.048545542 0.078801643 -486.27984 0 Loop time of 5.59042 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.279425153 -486.279838778 -486.279838778 Force two-norm initial, final = 0.865591 0.000173185 Force max component initial, final = 0.619936 8.29332e-05 Final line search alpha, max atom move = 1 8.29332e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9113 | 4.9113 | 4.9113 | 0.0 | 87.85 Neigh | 0.18609 | 0.18609 | 0.18609 | 0.0 | 3.33 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 1.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.037274 | 0.037274 | 0.037274 | 0.0 | 0.67 Other | | 0.3533 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1063430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063430 -486.26927 -486.26927 19.08111 642.08702 -677.93561 93.091921 -486.26927 0 1063500 -486.26946 -486.26946 -13.759621 -10.065276 -19.740135 -11.473452 -486.26946 0 1063600 -486.26946 -486.26946 -0.0017808589 0.88732033 0.69375731 -1.5864202 -486.26946 0 1063700 -486.26946 -486.26946 -0.21063034 -0.1197909 -0.2014971 -0.31060301 -486.26946 0 1063800 -486.26946 -486.26946 0.0039481881 -0.024209398 -0.054500441 0.090554403 -486.26946 0 1063874 -486.26946 -486.26946 0.0009784355 0.002948279 -0.0028504554 0.0028374829 -486.26946 0 Loop time of 8.53728 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 = -486.269270654 -486.269464692 -486.269464692 Force two-norm initial, final = 0.746814 4.33457e-06 Force max component initial, final = 0.538678 2.34206e-06 Final line search alpha, max atom move = 1 2.34206e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5817 | 7.5817 | 7.5817 | 0.0 | 88.81 Neigh | 0.077459 | 0.077459 | 0.077459 | 0.0 | 0.91 Comm | 0.30111 | 0.30111 | 0.30111 | 0.0 | 3.53 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.25 Other | | 0.5554 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063874 -486.21184 -486.21184 115.82859 427.04952 -627.9013 548.33756 -486.21184 0 1063900 -486.21256 -486.21256 38.062475 63.334216 -51.541067 102.39428 -486.21256 0 1064000 -486.21263 -486.21263 -3.5135172 0.084034585 -10.916764 0.2921775 -486.21263 0 1064100 -486.21263 -486.21263 2.6515042 4.7216078 -0.34155674 3.5744615 -486.21263 0 1064200 -486.21264 -486.21264 -0.62876015 0.87472131 -1.5873391 -1.1736627 -486.21264 0 1064300 -486.21264 -486.21264 -0.12681521 0.10191333 -0.53475971 0.052400751 -486.21264 0 1064400 -486.21264 -486.21264 0.012831553 0.032653152 0.04678196 -0.040940452 -486.21264 0 1064500 -486.21264 -486.21264 0.0011043416 0.0037434871 0.012668929 -0.013099391 -486.21264 0 1064600 -486.21264 -486.21264 -4.1504578e-05 -0.0001793303 -0.00020148762 0.00025630419 -486.21264 0 1064645 -486.21264 -486.21264 4.8668282e-07 5.0468616e-07 4.6108045e-07 4.9428185e-07 -486.21264 0 Loop time of 15.097 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.211844994 -486.212635435 -486.212635435 Force two-norm initial, final = 0.7601 1.16362e-09 Force max component initial, final = 0.498926 4.00982e-10 Final line search alpha, max atom move = 1 4.00982e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.213 | 13.213 | 13.213 | 0.0 | 87.52 Neigh | 0.52532 | 0.52532 | 0.52532 | 0.0 | 3.48 Comm | 0.42151 | 0.42151 | 0.42151 | 0.0 | 2.79 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 0.01 Other | | 0.9347 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1064645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064645 -486.10636 -486.10636 228.38831 221.2206 -549.21278 1013.1571 -486.10636 0 1064700 -486.10863 -486.10863 -31.468483 -36.737609 -68.57096 10.903121 -486.10863 0 1064800 -486.10871 -486.10871 -1.4160491 -1.9439125 -3.3513292 1.0470944 -486.10871 0 1064900 -486.10871 -486.10871 -1.5331491 -2.6844242 -0.48387915 -1.4311439 -486.10871 0 1065000 -486.10871 -486.10871 0.53733933 0.51912889 0.65221571 0.4406734 -486.10871 0 1065100 -486.10871 -486.10871 -0.026173769 -0.024433263 -0.060859469 0.0067714242 -486.10871 0 1065200 -486.10871 -486.10871 -0.0067105101 -0.030875415 -0.040410665 0.051154549 -486.10871 0 1065300 -486.10871 -486.10871 -0.0023774416 -0.00019654573 -0.0042409837 -0.0026947954 -486.10871 0 1065400 -486.10871 -486.10871 -1.7655153e-05 -1.9522873e-05 1.4043213e-05 -4.74858e-05 -486.10871 0 1065455 -486.10871 -486.10871 3.170892e-08 5.4883621e-09 2.7928638e-08 6.1709759e-08 -486.10871 0 Loop time of 15.8906 on 1 procs for 810 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 = -486.10635729 -486.108709003 -486.108709003 Force two-norm initial, final = 0.974275 9.42321e-11 Force max component initial, final = 0.8051 4.90309e-11 Final line search alpha, max atom move = 1 4.90309e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.52 | 13.52 | 13.52 | 0.0 | 85.08 Neigh | 0.53619 | 0.53619 | 0.53619 | 0.0 | 3.37 Comm | 0.55481 | 0.55481 | 0.55481 | 0.0 | 3.49 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 1.278 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1065455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065455 -485.95853 -485.95853 359.51853 13.207936 -450.31013 1515.6578 -485.95853 0 1065500 -485.96307 -485.96307 22.590611 11.724706 33.663245 22.383883 -485.96307 0 1065600 -485.96328 -485.96328 0.82835921 -1.4495243 -1.7491773 5.6837792 -485.96328 0 1065700 -485.96328 -485.96328 -0.037391058 -4.5235778 -0.44771294 4.8591176 -485.96328 0 1065800 -485.96328 -485.96328 0.15462972 -0.023222975 1.2472906 -0.76017844 -485.96328 0 1065900 -485.96328 -485.96328 0.10064985 -0.24040708 0.24362838 0.29872823 -485.96328 0 1065995 -485.96328 -485.96328 -0.0019825877 -0.02424501 -0.012261097 0.030558345 -485.96328 0 Loop time of 10.8597 on 1 procs for 540 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 = -485.958529837 -485.963280527 -485.963280527 Force two-norm initial, final = 1.31948 3.26714e-05 Force max component initial, final = 1.20456 2.4282e-05 Final line search alpha, max atom move = 1 2.4282e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2617 | 9.2617 | 9.2617 | 0.0 | 85.29 Neigh | 0.68974 | 0.68974 | 0.68974 | 0.0 | 6.35 Comm | 0.21676 | 0.21676 | 0.21676 | 0.0 | 2.00 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.041942 | 0.041942 | 0.041942 | 0.0 | 0.39 Other | | 0.6493 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1065995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065995 -485.77856 -485.77856 391.71001 -271.25362 -393.16233 1839.546 -485.77856 0 1066000 -485.78312 -485.78312 -119.33971 -129.86372 -103.14504 -125.01036 -485.78312 0 1066100 -485.78553 -485.78553 55.192004 -15.08693 101.35895 79.30399 -485.78553 0 1066200 -485.78555 -485.78555 0.8242762 0.77921964 0.83362935 0.85997962 -485.78555 0 1066300 -485.78555 -485.78555 -0.012344258 -0.036694169 -0.07387762 0.073539013 -485.78555 0 1066400 -485.78555 -485.78555 1.2223137e-05 -0.00054422787 0.00034899028 0.000231907 -485.78555 0 1066500 -485.78555 -485.78555 -3.8647163e-06 -4.7476068e-06 -5.3122681e-06 -1.534274e-06 -485.78555 0 1066600 -485.78555 -485.78555 2.3798842e-08 1.3281796e-08 1.7091389e-08 4.102334e-08 -485.78555 0 1066616 -485.78555 -485.78555 2.0810432e-08 4.1692684e-08 3.469404e-08 -1.3955428e-08 -485.78555 0 Loop time of 12.2526 on 1 procs for 621 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 = -485.77856142 -485.785548181 -485.785548181 Force two-norm initial, final = 1.58968 4.62447e-11 Force max component initial, final = 1.46227 3.31548e-11 Final line search alpha, max atom move = 1 3.31548e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 86.40 Neigh | 0.45081 | 0.45081 | 0.45081 | 0.0 | 3.68 Comm | 0.36054 | 0.36054 | 0.36054 | 0.0 | 2.94 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.853 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1066616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066616 -485.57825 -485.57825 421.55096 -474.74518 -328.22273 2067.6208 -485.57825 0 1066700 -485.5868 -485.5868 11.719499 27.078512 -36.354923 44.434909 -485.5868 0 1066800 -485.58688 -485.58688 -3.8060565 -7.0905738 0.20746746 -4.5350632 -485.58688 0 1066900 -485.58688 -485.58688 -4.3338787 -4.2970597 -1.3185001 -7.3860764 -485.58688 0 1067000 -485.58688 -485.58688 -0.53657709 -0.29117625 -0.22486636 -1.0936887 -485.58688 0 1067100 -485.58688 -485.58688 0.042000768 0.21130725 -0.21160696 0.12630202 -485.58688 0 1067200 -485.58688 -485.58688 0.0049618357 0.013545904 -0.0047288529 0.0060684563 -485.58688 0 1067252 -485.58688 -485.58688 0.00076193663 0.0010474537 -0.00062535245 0.0018637087 -485.58688 0 Loop time of 12.5234 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.578253913 -485.586879868 -485.586879868 Force two-norm initial, final = 1.79536 2.12521e-06 Force max component initial, final = 1.64396 1.4815e-06 Final line search alpha, max atom move = 1 1.4815e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 86.79 Neigh | 0.45341 | 0.45341 | 0.45341 | 0.0 | 3.62 Comm | 0.34138 | 0.34138 | 0.34138 | 0.0 | 2.73 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.17 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 0.8371 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1067252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067252 -485.36968 -485.36968 454.9483 -586.22651 -253.34263 2204.4141 -485.36968 0 1067300 -485.37879 -485.37879 -5.3068038 -44.803946 76.256113 -47.372578 -485.37879 0 1067400 -485.37913 -485.37913 0.20762281 -7.004633 2.9110529 4.7164485 -485.37913 0 1067500 -485.37914 -485.37914 -0.57884095 0.32742357 -1.619473 -0.44447344 -485.37914 0 1067600 -485.37914 -485.37914 -0.12502003 0.26306601 -0.80553926 0.16741317 -485.37914 0 1067700 -485.37914 -485.37914 0.0039197567 0.010202392 0.0021264723 -0.00056959407 -485.37914 0 1067800 -485.37914 -485.37914 7.7734362e-05 0.00015094351 -5.6466946e-05 0.00013872653 -485.37914 0 1067900 -485.37914 -485.37914 2.8869721e-07 1.1572159e-07 2.5760644e-07 4.9276361e-07 -485.37914 0 1067925 -485.37914 -485.37914 -1.4578947e-07 -2.3122165e-07 1.0722381e-08 -2.1686915e-07 -485.37914 0 Loop time of 13.4874 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.369683082 -485.379135773 -485.379135773 Force two-norm initial, final = 1.91731 2.55772e-10 Force max component initial, final = 1.75319 1.8399e-10 Final line search alpha, max atom move = 1 1.8399e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.328 | 11.328 | 11.328 | 0.0 | 83.99 Neigh | 0.60509 | 0.60509 | 0.60509 | 0.0 | 4.49 Comm | 0.43688 | 0.43688 | 0.43688 | 0.0 | 3.24 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.16 Other | | 1.095 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1067925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067925 -485.16403 -485.16403 467.24969 -683.15826 -168.55298 2253.4603 -485.16403 0 1068000 -485.17322 -485.17322 -7.5145006 -15.615292 -6.143046 -0.78516356 -485.17322 0 1068100 -485.17343 -485.17343 -2.0800063 -6.9587403 -2.5301488 3.2488704 -485.17343 0 1068200 -485.17343 -485.17343 -0.66323464 0.32835158 1.459662 -3.7777175 -485.17343 0 1068300 -485.17343 -485.17343 0.10173789 0.0009347078 0.040790852 0.26348812 -485.17343 0 1068400 -485.17343 -485.17343 0.077988175 0.31438575 0.2045743 -0.28499553 -485.17343 0 1068500 -485.17343 -485.17343 0.058109195 0.045816091 0.072670237 0.055841256 -485.17343 0 1068600 -485.17343 -485.17343 0.028673175 0.03936985 0.023386944 0.023262731 -485.17343 0 1068700 -485.17343 -485.17343 0.0010956806 0.00093608376 0.0012683549 0.0010826032 -485.17343 0 1068800 -485.17343 -485.17343 2.1683591e-08 1.1111601e-07 -4.4709755e-08 -1.3554784e-09 -485.17343 0 1068900 -485.17343 -485.17343 8.7904859e-09 1.4440379e-08 6.189855e-09 5.7412241e-09 -485.17343 0 1068906 -485.17343 -485.17343 6.2850562e-09 6.0690841e-09 -1.8151596e-09 1.4601244e-08 -485.17343 0 Loop time of 19.1323 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.164027207 -485.1734295 -485.1734295 Force two-norm initial, final = 1.9672 1.48811e-11 Force max component initial, final = 1.79272 1.16136e-11 Final line search alpha, max atom move = 1 1.16136e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.061 | 17.061 | 17.061 | 0.0 | 89.18 Neigh | 0.51204 | 0.51204 | 0.51204 | 0.0 | 2.68 Comm | 0.36915 | 0.36915 | 0.36915 | 0.0 | 1.93 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.01 Other | | 1.187 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1068906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068906 -485.22514 -485.22514 -116.19208 7.1662539 197.86688 -553.60937 -485.22514 0 1069000 -485.22571 -485.22571 -8.4404399 -7.9436288 -5.2786749 -12.099016 -485.22571 0 1069100 -485.22573 -485.22573 2.4645574 4.7424727 -3.2580009 5.9092004 -485.22573 0 1069200 -485.22573 -485.22573 0.79313593 1.3494863 1.1786249 -0.14870343 -485.22573 0 1069300 -485.22573 -485.22573 -0.0097061409 0.016635927 0.035344156 -0.081098506 -485.22573 0 1069358 -485.22573 -485.22573 -0.00014468626 -3.9946414e-06 2.7850149e-05 -0.00045791429 -485.22573 0 Loop time of 9.10861 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.22514194 -485.225729295 -485.225729295 Force two-norm initial, final = 0.488661 1.05614e-06 Force max component initial, final = 0.440554 3.64418e-07 Final line search alpha, max atom move = 1 3.64418e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5321 | 7.5321 | 7.5321 | 0.0 | 82.69 Neigh | 0.58594 | 0.58594 | 0.58594 | 0.0 | 6.43 Comm | 0.34769 | 0.34769 | 0.34769 | 0.0 | 3.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0214 | 0.0214 | 0.0214 | 0.0 | 0.23 Other | | 0.6213 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1069358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069358 -485.02766 -485.02766 421.82168 -724.25148 -95.923072 2085.6396 -485.02766 0 1069400 -485.03535 -485.03535 32.328617 -27.106561 61.140076 62.952334 -485.03535 0 1069500 -485.03565 -485.03565 -11.371779 -12.22836 -13.583018 -8.3039594 -485.03565 0 1069600 -485.03565 -485.03565 -0.83525345 -2.1115816 0.78572973 -1.1799085 -485.03565 0 1069700 -485.03565 -485.03565 -0.72485015 -1.6571852 -1.4975575 0.98019223 -485.03565 0 1069800 -485.03565 -485.03565 -0.13068808 -0.063524631 -0.22043605 -0.10810356 -485.03565 0 1069897 -485.03565 -485.03565 0.017627365 0.023733833 0.025324703 0.0038235592 -485.03565 0 Loop time of 10.8587 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.027658905 -485.035654158 -485.035654158 Force two-norm initial, final = 1.83965 3.7184e-05 Force max component initial, final = 1.65959 2.01556e-05 Final line search alpha, max atom move = 1 2.01556e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4929 | 9.4929 | 9.4929 | 0.0 | 87.42 Neigh | 0.65474 | 0.65474 | 0.65474 | 0.0 | 6.03 Comm | 0.2408 | 0.2408 | 0.2408 | 0.0 | 2.22 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.20 Other | | 0.4485 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1069897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069897 -484.85592 -484.85592 393.71744 -698.7872 -55.81118 1935.7507 -484.85592 0 1069900 -484.85841 -484.85841 -465.40241 341.86701 -2459.2918 721.21753 -484.85841 0 1070000 -484.86258 -484.86258 4.249566 -23.771606 15.062916 21.457389 -484.86258 0 1070100 -484.86261 -484.86261 0.27567446 -5.1073865 2.3845982 3.5498117 -484.86261 0 1070200 -484.86261 -484.86261 -0.45454112 -1.2608783 -0.77903615 0.67629108 -484.86261 0 1070300 -484.86261 -484.86261 0.11745452 0.079602357 0.55711503 -0.28435383 -484.86261 0 1070400 -484.86261 -484.86261 0.030697378 0.0281397 0.041445306 0.022507128 -484.86261 0 1070500 -484.86261 -484.86261 0.0020072686 -0.00038548083 0.0065152103 -0.0001079236 -484.86261 0 1070578 -484.86261 -484.86261 0.00072023541 -0.00047062384 0.0021591831 0.00047214694 -484.86261 0 Loop time of 13.557 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.855921147 -484.862612073 -484.862612073 Force two-norm initial, final = 1.71156 1.86154e-06 Force max component initial, final = 1.54076 1.71893e-06 Final line search alpha, max atom move = 1 1.71893e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.625 | 11.625 | 11.625 | 0.0 | 85.75 Neigh | 0.55828 | 0.55828 | 0.55828 | 0.0 | 4.12 Comm | 0.41993 | 0.41993 | 0.41993 | 0.0 | 3.10 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.16 Other | | 0.9319 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1070578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070578 -484.70676 -484.70676 340.95614 -625.16747 -39.839232 1687.8751 -484.70676 0 1070600 -484.71134 -484.71134 -279.87677 -267.62175 -179.09088 -392.91769 -484.71134 0 1070700 -484.71181 -484.71181 5.7538754 17.114835 -0.98870713 1.1354985 -484.71181 0 1070800 -484.71182 -484.71182 1.2496271 -0.12973489 -1.1130798 4.991696 -484.71182 0 1070900 -484.71182 -484.71182 -0.014652171 -0.01746469 -0.0032930467 -0.023198777 -484.71182 0 1071000 -484.71182 -484.71182 -0.015185269 -0.011969364 -0.021693812 -0.011892629 -484.71182 0 1071100 -484.71182 -484.71182 -2.2225011e-06 -1.1327604e-06 -4.1117758e-06 -1.4229671e-06 -484.71182 0 1071200 -484.71182 -484.71182 1.9593955e-08 5.3831954e-10 -6.2495864e-07 6.8320219e-07 -484.71182 0 1071300 -484.71182 -484.71182 4.5770167e-08 1.6103686e-08 6.3129677e-08 5.8077139e-08 -484.71182 0 1071370 -484.71182 -484.71182 2.9881926e-09 2.1035259e-10 -7.7575744e-11 8.8318009e-09 -484.71182 0 Loop time of 15.6048 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 = -484.706763952 -484.711820576 -484.711820576 Force two-norm initial, final = 1.49649 7.59826e-12 Force max component initial, final = 1.34382 7.03077e-12 Final line search alpha, max atom move = 1 7.03077e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.457 | 13.457 | 13.457 | 0.0 | 86.23 Neigh | 0.54209 | 0.54209 | 0.54209 | 0.0 | 3.47 Comm | 0.52136 | 0.52136 | 0.52136 | 0.0 | 3.34 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.018074 | 0.018074 | 0.018074 | 0.0 | 0.12 Other | | 1.066 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1071370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071370 -484.58371 -484.58371 282.87525 -529.80696 -23.349481 1401.7822 -484.58371 0 1071400 -484.58691 -484.58691 -139.53184 -116.55349 69.656046 -371.69808 -484.58691 0 1071500 -484.58716 -484.58716 9.3717343 9.5455917 9.1958201 9.3737912 -484.58716 0 1071600 -484.58716 -484.58716 -1.7697848 -3.1658731 -2.2995837 0.15610221 -484.58716 0 1071700 -484.58716 -484.58716 -2.2696683 -3.9006112 -3.797623 0.88922926 -484.58716 0 1071800 -484.58716 -484.58716 0.060441052 0.058796152 0.29514109 -0.17261409 -484.58716 0 1071900 -484.58716 -484.58716 0.05273483 0.0059246388 0.043661166 0.10861869 -484.58716 0 1072000 -484.58716 -484.58716 0.0095122328 0.016421 0.0012186648 0.010897033 -484.58716 0 1072100 -484.58716 -484.58716 -2.3003267e-05 4.2387868e-05 -1.1327361e-05 -0.00010007031 -484.58716 0 1072139 -484.58716 -484.58716 -1.7863759e-05 -0.0027402937 -0.00090133573 0.0035880381 -484.58716 0 Loop time of 15.4144 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.583706345 -484.58715953 -484.58715953 Force two-norm initial, final = 1.24508 3.68504e-06 Force max component initial, final = 1.11632 2.85711e-06 Final line search alpha, max atom move = 1 2.85711e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 87.58 Neigh | 0.63392 | 0.63392 | 0.63392 | 0.0 | 4.11 Comm | 0.5143 | 0.5143 | 0.5143 | 0.0 | 3.34 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.14 Other | | 0.7441 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1072139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072139 -484.48952 -484.48952 213.04411 -415.93825 -21.00807 1076.0787 -484.48952 0 1072200 -484.4915 -484.4915 -15.848646 19.770573 -51.868169 -15.448344 -484.4915 0 1072300 -484.49156 -484.49156 4.3669904 7.3052412 4.3611649 1.4345651 -484.49156 0 1072400 -484.49156 -484.49156 3.1079075 2.2277836 3.2654317 3.830507 -484.49156 0 1072500 -484.49156 -484.49156 0.20659648 -0.18933406 -0.49147597 1.3005995 -484.49156 0 1072600 -484.49156 -484.49156 0.16948196 0.11849312 0.29079629 0.099156466 -484.49156 0 1072700 -484.49156 -484.49156 -0.0035153438 -0.014560304 0.0088006551 -0.0047863825 -484.49156 0 1072800 -484.49156 -484.49156 3.8432782e-05 0.00027244813 -0.00011938038 -3.7769411e-05 -484.49156 0 1072900 -484.49156 -484.49156 1.5988887e-07 -1.6055191e-05 1.6663347e-05 -1.2848914e-07 -484.49156 0 1073000 -484.49156 -484.49156 -3.7423782e-08 -3.0869682e-08 -3.5237861e-08 -4.6163805e-08 -484.49156 0 1073023 -484.49156 -484.49156 6.6298352e-11 -6.8595772e-09 -3.9335009e-09 1.0991973e-08 -484.49156 0 Loop time of 17.5044 on 1 procs for 884 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 = -484.489524542 -484.491557515 -484.491557515 Force two-norm initial, final = 0.958239 1.76256e-11 Force max component initial, final = 0.857116 8.75475e-12 Final line search alpha, max atom move = 1 8.75475e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 87.77 Neigh | 0.6207 | 0.6207 | 0.6207 | 0.0 | 3.55 Comm | 0.56267 | 0.56267 | 0.56267 | 0.0 | 3.21 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.01 Other | | 0.9545 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1073023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073023 -484.42599 -484.42599 146.48037 -283.67603 -11.75962 734.87674 -484.42599 0 1073100 -484.42694 -484.42694 -21.383367 -43.297851 10.660828 -31.513077 -484.42694 0 1073200 -484.42695 -484.42695 1.0708125 4.5802126 3.3108191 -4.6785943 -484.42695 0 1073300 -484.42695 -484.42695 -0.068640347 1.1295148 -1.4931113 0.1576755 -484.42695 0 1073400 -484.42695 -484.42695 0.0065168143 -0.020645209 -0.016922054 0.057117705 -484.42695 0 1073500 -484.42695 -484.42695 0.001061072 0.044936107 -0.0012335439 -0.040519347 -484.42695 0 1073600 -484.42695 -484.42695 0.0012823143 0.0043822006 0.00025064992 -0.00078590762 -484.42695 0 1073700 -484.42695 -484.42695 8.1969788e-05 -0.0023834749 0.0011585445 0.0014708398 -484.42695 0 1073800 -484.42695 -484.42695 -3.631726e-08 -5.8594043e-08 -1.0370704e-07 5.33493e-08 -484.42695 0 1073900 -484.42695 -484.42695 -1.859109e-08 -9.0383565e-09 2.7086313e-08 -7.3821225e-08 -484.42695 0 1073933 -484.42695 -484.42695 1.9780281e-08 -1.0412557e-08 1.8348545e-09 6.7918547e-08 -484.42695 0 Loop time of 17.8866 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.425991721 -484.426948571 -484.426948571 Force two-norm initial, final = 0.653882 5.64492e-11 Force max component initial, final = 0.585436 5.41048e-11 Final line search alpha, max atom move = 1 5.41048e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.699 | 15.699 | 15.699 | 0.0 | 87.77 Neigh | 0.40464 | 0.40464 | 0.40464 | 0.0 | 2.26 Comm | 0.49722 | 0.49722 | 0.49722 | 0.0 | 2.78 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022371 | 0.022371 | 0.022371 | 0.0 | 0.13 Other | | 1.263 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1073933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073933 -484.39432 -484.39432 76.69432 -136.3257 2.6030345 363.80562 -484.39432 0 1074000 -484.39457 -484.39457 1.1629368 4.4176102 1.7012645 -2.6300643 -484.39457 0 1074100 -484.39457 -484.39457 -0.10322749 0.36947594 3.083612 -3.7627704 -484.39457 0 1074200 -484.39457 -484.39457 -0.0087053511 0.0050948157 -0.081721754 0.050510885 -484.39457 0 1074300 -484.39457 -484.39457 0.0021075462 0.017959477 -0.039153409 0.027516571 -484.39457 0 1074400 -484.39457 -484.39457 2.3904017e-06 1.9861402e-05 3.777859e-05 -5.0468787e-05 -484.39457 0 1074500 -484.39457 -484.39457 -4.3789298e-09 4.4141459e-09 -6.9346852e-09 -1.061625e-08 -484.39457 0 1074600 -484.39457 -484.39457 -1.206804e-08 -7.8792364e-10 -2.4845175e-08 -1.0571023e-08 -484.39457 0 1074647 -484.39457 -484.39457 2.8155298e-09 8.0961875e-10 3.2575123e-09 4.3794585e-09 -484.39457 0 Loop time of 13.8833 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.39432451 -484.394571371 -484.394571371 Force two-norm initial, final = 0.323749 5.40185e-12 Force max component initial, final = 0.289857 3.48921e-12 Final line search alpha, max atom move = 1 3.48921e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 87.82 Neigh | 0.26444 | 0.26444 | 0.26444 | 0.0 | 1.90 Comm | 0.38106 | 0.38106 | 0.38106 | 0.0 | 2.74 Output | 0.020632 | 0.020632 | 0.020632 | 0.0 | 0.15 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.01 Other | | 1.023 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1074647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074647 -484.39464 -484.39464 19.699385 19.519809 10.873611 28.704735 -484.39464 0 1074700 -484.39466 -484.39466 1.5250508 2.2938977 1.6574792 0.62377548 -484.39466 0 1074800 -484.39466 -484.39466 -0.13476606 1.7851451 -1.3232691 -0.86617413 -484.39466 0 1074900 -484.39466 -484.39466 -0.013527245 0.5371993 0.034753145 -0.61253418 -484.39466 0 1075000 -484.39466 -484.39466 0.15346704 2.1583497 -4.7124881 3.0145395 -484.39466 0 1075100 -484.39466 -484.39466 -1.01142 -1.5064846 -1.4805491 -0.047226216 -484.39466 0 1075200 -484.39466 -484.39466 -0.00093857273 -0.0077653485 0.0066555762 -0.0017059459 -484.39466 0 1075300 -484.39466 -484.39466 -0.0004441662 -0.005821992 0.00083938486 0.0036501085 -484.39466 0 1075400 -484.39466 -484.39466 -1.6523147e-08 -1.7099475e-07 -3.2283601e-08 1.5370891e-07 -484.39466 0 1075500 -484.39466 -484.39466 -7.9035687e-10 5.8001626e-08 1.9902511e-09 -6.2362947e-08 -484.39466 0 1075600 -484.39466 -484.39466 2.8620447e-09 -1.3913447e-08 1.4932369e-08 7.5672118e-09 -484.39466 0 1075655 -484.39466 -484.39466 6.0661373e-10 1.334738e-09 2.8473763e-09 -2.3622731e-09 -484.39466 0 Loop time of 19.343 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.394640854 -484.394664763 -484.394664763 Force two-norm initial, final = 0.0394232 3.81787e-12 Force max component initial, final = 0.0228714 2.26876e-12 Final line search alpha, max atom move = 1 2.26876e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.486 | 17.486 | 17.486 | 0.0 | 90.40 Neigh | 0.096578 | 0.096578 | 0.096578 | 0.0 | 0.50 Comm | 0.52879 | 0.52879 | 0.52879 | 0.0 | 2.73 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.12 Other | | 1.209 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1075655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075655 -484.42691 -484.42691 -72.728252 142.74249 -0.27700601 -360.65024 -484.42691 0 1075700 -484.42713 -484.42713 19.025068 11.097348 27.907643 18.070212 -484.42713 0 1075800 -484.42715 -484.42715 2.4469034 -3.2270305 1.4982461 9.0694946 -484.42715 0 1075900 -484.42715 -484.42715 3.2969439 3.5965012 4.464616 1.8297145 -484.42715 0 1076000 -484.42715 -484.42715 -0.018525691 0.037606581 -0.92717039 0.83398674 -484.42715 0 1076100 -484.42715 -484.42715 -0.080350267 -0.05884138 -0.079339872 -0.10286955 -484.42715 0 1076200 -484.42715 -484.42715 4.0577297e-05 -3.170286e-05 0.0012218299 -0.0010683952 -484.42715 0 1076300 -484.42715 -484.42715 6.0993489e-05 8.9279607e-05 -4.9292573e-06 9.8630116e-05 -484.42715 0 1076400 -484.42715 -484.42715 -8.599604e-07 -5.1294229e-06 -5.1102065e-06 7.6597482e-06 -484.42715 0 1076484 -484.42715 -484.42715 -3.0592484e-08 -5.2433167e-08 1.8564365e-08 -5.7908652e-08 -484.42715 0 Loop time of 16.2566 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.426906435 -484.427152457 -484.427152457 Force two-norm initial, final = 0.322616 7.35553e-11 Force max component initial, final = 0.287362 4.61419e-11 Final line search alpha, max atom move = 1 4.61419e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.506 | 14.506 | 14.506 | 0.0 | 89.23 Neigh | 0.38867 | 0.38867 | 0.38867 | 0.0 | 2.39 Comm | 0.49826 | 0.49826 | 0.49826 | 0.0 | 3.06 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.01 Other | | 0.8615 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1076484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076484 -484.49048 -484.49048 -133.77811 294.21758 9.5428496 -705.09476 -484.49048 0 1076500 -484.49121 -484.49121 -106.9648 -48.744287 -19.391702 -252.7584 -484.49121 0 1076600 -484.49138 -484.49138 14.123434 3.3576616 28.528206 10.484433 -484.49138 0 1076700 -484.49139 -484.49139 -2.1807236 -2.9711816 -3.6367349 0.065745881 -484.49139 0 1076800 -484.49139 -484.49139 -1.281471 -2.0037733 -1.3782198 -0.46241982 -484.49139 0 1076900 -484.49139 -484.49139 -0.0019923117 -0.039851399 -0.0041069543 0.037981418 -484.49139 0 1077000 -484.49139 -484.49139 0.0033146113 0.0095319301 0.026562695 -0.026150791 -484.49139 0 1077100 -484.49139 -484.49139 -9.5317348e-05 -0.00042754945 -0.00016312611 0.00030472352 -484.49139 0 1077165 -484.49139 -484.49139 4.1905674e-05 4.4551692e-05 9.8429021e-05 -1.726369e-05 -484.49139 0 Loop time of 13.7507 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.490479096 -484.491387833 -484.491387833 Force two-norm initial, final = 0.634013 9.21804e-08 Force max component initial, final = 0.561781 7.84172e-08 Final line search alpha, max atom move = 1 7.84172e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.92 | 11.92 | 11.92 | 0.0 | 86.68 Neigh | 0.65282 | 0.65282 | 0.65282 | 0.0 | 4.75 Comm | 0.25338 | 0.25338 | 0.25338 | 0.0 | 1.84 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.01 Other | | 0.923 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 86 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077165 -484.58452 -484.58452 -212.15666 390.66079 12.39491 -1039.5257 -484.58452 0 1077200 -484.5863 -484.5863 13.54099 45.689098 -135.29283 130.2267 -484.5863 0 1077300 -484.58649 -484.58649 -2.5192989 -10.798319 3.8950971 -0.65467443 -484.58649 0 1077400 -484.58649 -484.58649 0.32221432 1.283908 -2.9498066 2.6325416 -484.58649 0 1077500 -484.58649 -484.58649 1.5828801 2.4807216 0.53668457 1.7312342 -484.58649 0 1077600 -484.58649 -484.58649 0.018002731 -0.025319236 0.026436152 0.052891276 -484.58649 0 1077663 -484.58649 -484.58649 -0.020594729 0.0046694694 -0.032552353 -0.033901304 -484.58649 0 Loop time of 10.0864 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.584520385 -484.586494314 -484.586494314 Force two-norm initial, final = 0.922064 3.79068e-05 Force max component initial, final = 0.82815 2.70095e-05 Final line search alpha, max atom move = 1 2.70095e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6692 | 8.6692 | 8.6692 | 0.0 | 85.95 Neigh | 0.57904 | 0.57904 | 0.57904 | 0.0 | 5.74 Comm | 0.25747 | 0.25747 | 0.25747 | 0.0 | 2.55 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.01 Other | | 0.5793 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1077663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077663 -484.7073 -484.7073 -276.73909 488.48987 19.594898 -1338.302 -484.7073 0 1077700 -484.71034 -484.71034 -90.252806 -138.58786 9.7135587 -141.88412 -484.71034 0 1077800 -484.71062 -484.71062 -2.5142812 -15.173003 6.715652 0.91450766 -484.71062 0 1077900 -484.71062 -484.71062 0.8640192 2.5072595 0.72381668 -0.63901863 -484.71062 0 1078000 -484.71062 -484.71062 0.42089653 -0.13104078 0.70205549 0.6916749 -484.71062 0 1078100 -484.71062 -484.71062 0.024524055 0.0086179418 0.072243529 -0.0072893043 -484.71062 0 1078200 -484.71062 -484.71062 0.0084218306 0.013091036 0.0020062652 0.01016819 -484.71062 0 1078300 -484.71062 -484.71062 0.00080943943 6.1636201e-05 -0.00092786588 0.003294548 -484.71062 0 1078400 -484.71062 -484.71062 2.3068053e-06 2.6213605e-06 1.8241492e-06 2.4749061e-06 -484.71062 0 1078408 -484.71062 -484.71062 1.3051914e-05 0.00021581706 -6.490867e-05 -0.00011175265 -484.71062 0 Loop time of 14.9614 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.707299557 -484.710623861 -484.710623861 Force two-norm initial, final = 1.18348 2.0093e-07 Force max component initial, final = 1.066 1.71845e-07 Final line search alpha, max atom move = 1 1.71845e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.16 | 13.16 | 13.16 | 0.0 | 87.96 Neigh | 0.56492 | 0.56492 | 0.56492 | 0.0 | 3.78 Comm | 0.34788 | 0.34788 | 0.34788 | 0.0 | 2.33 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.01 Other | | 0.8865 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078408 -484.85622 -484.85622 -329.85632 585.01621 37.071329 -1611.6565 -484.85622 0 1078500 -484.861 -484.861 61.658748 153.04547 45.285303 -13.354529 -484.861 0 1078600 -484.86109 -484.86109 -4.1207655 -3.4132552 1.8553068 -10.804348 -484.86109 0 1078700 -484.86109 -484.86109 4.1992677 0.34856045 7.8153895 4.4338533 -484.86109 0 1078800 -484.86109 -484.86109 -0.21120238 0.23003433 -0.93367262 0.070031141 -484.86109 0 1078900 -484.86109 -484.86109 -0.13509408 0.19453701 -0.63253964 0.032720392 -484.86109 0 1079000 -484.86109 -484.86109 -0.081855931 -0.046258581 -0.068581177 -0.13072804 -484.86109 0 1079049 -484.86109 -484.86109 0.021912316 -0.025626281 0.094739489 -0.0033762613 -484.86109 0 Loop time of 13.3783 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 = -484.856218857 -484.861092079 -484.861092079 Force two-norm initial, final = 1.42392 8.5995e-05 Force max component initial, final = 1.28347 7.54344e-05 Final line search alpha, max atom move = 1 7.54344e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.192 | 11.192 | 11.192 | 0.0 | 83.65 Neigh | 0.99907 | 0.99907 | 0.99907 | 0.0 | 7.47 Comm | 0.3036 | 0.3036 | 0.3036 | 0.0 | 2.27 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.01 Other | | 0.8824 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 131 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079049 -485.02763 -485.02763 -373.58792 635.32439 76.856194 -1832.9444 -485.02763 0 1079100 -485.03361 -485.03361 -7.7027648 86.187379 -83.079036 -26.216637 -485.03361 0 1079200 -485.03404 -485.03404 4.2704595 12.056316 -8.8575798 9.6126423 -485.03404 0 1079300 -485.03405 -485.03405 0.9478346 -1.9690053 0.17149442 4.6410147 -485.03405 0 1079400 -485.03406 -485.03406 -3.3330737 -1.2324399 0.97325951 -9.7400408 -485.03406 0 1079500 -485.03406 -485.03406 -0.60262254 0.045002156 -0.73507652 -1.1177933 -485.03406 0 1079600 -485.03406 -485.03406 -0.093510561 -0.2867084 -0.25993065 0.26610736 -485.03406 0 1079700 -485.03406 -485.03406 0.034483908 0.064940548 0.030911371 0.0075998053 -485.03406 0 1079800 -485.03406 -485.03406 -6.8664215e-07 -4.2048654e-05 -4.8468414e-05 8.8457142e-05 -485.03406 0 1079900 -485.03406 -485.03406 -4.2239515e-07 -2.3228255e-08 -5.7114864e-07 -6.7280856e-07 -485.03406 0 1080000 -485.03406 -485.03406 -2.9839924e-09 -1.0538932e-08 2.6433425e-09 -1.0563879e-09 -485.03406 0 1080072 -485.03406 -485.03406 -6.4909164e-11 7.3060968e-10 5.5151582e-10 -1.476853e-09 -485.03406 0 Loop time of 20.4756 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.027634187 -485.034055477 -485.034055477 Force two-norm initial, final = 1.61242 3.28867e-12 Force max component initial, final = 1.45934 1.17599e-12 Final line search alpha, max atom move = 1 1.17599e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.072 | 18.072 | 18.072 | 0.0 | 88.26 Neigh | 0.73147 | 0.73147 | 0.73147 | 0.0 | 3.57 Comm | 0.55507 | 0.55507 | 0.55507 | 0.0 | 2.71 Output | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.10 Modify | 0.0023029 | 0.0023029 | 0.0023029 | 0.0 | 0.01 Other | | 1.094 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 102 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 : 1080072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080072 -485.21674 -485.21674 -386.45929 670.44517 113.18693 -1943.01 -485.21674 0 1080100 -485.22326 -485.22326 32.65577 -148.42269 179.93116 66.458842 -485.22326 0 1080200 -485.22428 -485.22428 -6.892379 17.48467 -37.100807 -1.0610001 -485.22428 0 1080300 -485.2243 -485.2243 -10.052411 -8.1079126 -11.483656 -10.565665 -485.2243 0 1080400 -485.2243 -485.2243 -0.54454736 0.05266501 -1.3736461 -0.31266095 -485.2243 0 1080500 -485.2243 -485.2243 1.1764942 1.1058865 0.69308796 1.7305082 -485.2243 0 1080600 -485.2243 -485.2243 0.10163298 0.1579937 0.0038973116 0.14300794 -485.2243 0 1080654 -485.2243 -485.2243 0.066224529 0.28488104 0.024289024 -0.11049648 -485.2243 0 Loop time of 11.9344 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 = -485.216741377 -485.224298698 -485.224298698 Force two-norm initial, final = 1.71267 0.000262185 Force max component initial, final = 1.54653 0.000226631 Final line search alpha, max atom move = 1 0.000226631 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.127 | 10.127 | 10.127 | 0.0 | 84.85 Neigh | 0.75526 | 0.75526 | 0.75526 | 0.0 | 6.33 Comm | 0.31984 | 0.31984 | 0.31984 | 0.0 | 2.68 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.01 Other | | 0.7309 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 92 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 : 1080654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080654 -485.41589 -485.41589 -418.88973 622.98736 151.25373 -2030.9103 -485.41589 0 1080700 -485.42362 -485.42362 -140.56712 -107.40548 -100.80358 -213.4923 -485.42362 0 1080800 -485.42423 -485.42423 -8.4742448 -12.135877 -9.3929078 -3.8939499 -485.42423 0 1080900 -485.42424 -485.42424 -0.70070584 -0.20358272 -4.5764974 2.6779625 -485.42424 0 1081000 -485.42425 -485.42425 -1.4797645 -0.13578532 -1.7448483 -2.5586597 -485.42425 0 1081100 -485.42425 -485.42425 0.031804561 -0.25630442 0.13809618 0.21362192 -485.42425 0 1081200 -485.42425 -485.42425 -3.8340207e-05 7.7838077e-05 0.00014295812 -0.00033581682 -485.42425 0 1081300 -485.42425 -485.42425 -1.7760889e-05 -1.8593174e-05 -0.00027389034 0.00023920084 -485.42425 0 1081400 -485.42425 -485.42425 -1.4580532e-07 -4.2809065e-07 -6.4163047e-07 6.3230515e-07 -485.42425 0 1081500 -485.42425 -485.42425 -1.0781293e-08 3.0339616e-09 -1.373785e-08 -2.1639991e-08 -485.42425 0 1081532 -485.42425 -485.42425 1.9007733e-09 1.9077215e-08 -3.2583492e-09 -1.0116545e-08 -485.42425 0 Loop time of 17.6293 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.415886362 -485.424245611 -485.424245611 Force two-norm initial, final = 1.77281 2.53222e-11 Force max component initial, final = 1.61604 1.51719e-11 Final line search alpha, max atom move = 1 1.51719e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.061 | 15.061 | 15.061 | 0.0 | 85.43 Neigh | 0.6992 | 0.6992 | 0.6992 | 0.0 | 3.97 Comm | 0.54655 | 0.54655 | 0.54655 | 0.0 | 3.10 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 1.32 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 96 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 : 1081532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081532 -485.6159 -485.6159 -411.20776 543.39378 203.43549 -1980.4525 -485.6159 0 1081600 -485.62401 -485.62401 -65.326833 28.333872 -86.401421 -137.91295 -485.62401 0 1081700 -485.62417 -485.62417 6.9453634 10.674457 9.225854 0.93577945 -485.62417 0 1081800 -485.62417 -485.62417 -2.073448 0.68054013 0.1503083 -7.0511924 -485.62417 0 1081900 -485.62417 -485.62417 -0.050703525 0.14145434 -0.54819913 0.25463421 -485.62417 0 1082000 -485.62417 -485.62417 0.11746338 0.12934509 0.29950761 -0.076462545 -485.62417 0 1082058 -485.62417 -485.62417 0.0057386653 0.01866945 0.021320715 -0.022774169 -485.62417 0 Loop time of 10.8474 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.615897755 -485.624173703 -485.624173703 Force two-norm initial, final = 1.72139 3.56253e-05 Force max component initial, final = 1.57542 1.81203e-05 Final line search alpha, max atom move = 1 1.81203e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0189 | 9.0189 | 9.0189 | 0.0 | 83.14 Neigh | 0.66162 | 0.66162 | 0.66162 | 0.0 | 6.10 Comm | 0.47453 | 0.47453 | 0.47453 | 0.0 | 4.37 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.691 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 90 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 : 1082058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082058 -485.80575 -485.80575 -390.71804 426.75195 265.98425 -1864.8903 -485.80575 0 1082100 -485.81277 -485.81277 -30.624191 -25.241824 -59.136221 -7.4945276 -485.81277 0 1082200 -485.81318 -485.81318 0.604325 -2.0875168 6.0411792 -2.1406874 -485.81318 0 1082300 -485.81318 -485.81318 1.03983 -3.7405684 2.4097428 4.4503158 -485.81318 0 1082400 -485.81318 -485.81318 -0.16938439 1.1438788 -3.3288397 1.6768077 -485.81318 0 1082500 -485.81318 -485.81318 0.092201753 0.18184989 0.09306223 0.0016931385 -485.81318 0 1082600 -485.81318 -485.81318 -0.019462362 0.034766478 -0.011393146 -0.081760416 -485.81318 0 1082700 -485.81318 -485.81318 -0.0014990954 -0.0023069988 0.0037918821 -0.0059821696 -485.81318 0 1082800 -485.81318 -485.81318 0.00040532538 0.00037724915 0.00043863832 0.00040008868 -485.81318 0 1082900 -485.81318 -485.81318 -2.818317e-08 -2.2523547e-08 -2.932953e-08 -3.2696434e-08 -485.81318 0 1083000 -485.81318 -485.81318 1.4043079e-08 2.0046683e-08 6.5750433e-09 1.5507511e-08 -485.81318 0 1083100 -485.81318 -485.81318 2.5880436e-09 9.7981841e-09 4.4773526e-09 -6.5114061e-09 -485.81318 0 1083200 -485.81318 -485.81318 -1.179729e-08 -7.1997667e-09 -2.2666609e-08 -5.5254942e-09 -485.81318 0 1083207 -485.81318 -485.81318 -5.660957e-09 -4.8437792e-09 -4.3678566e-09 -7.7712353e-09 -485.81318 0 Loop time of 22.9427 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 = -485.805745983 -485.813184745 -485.813184745 Force two-norm initial, final = 1.61159 8.67041e-12 Force max component initial, final = 1.48308 6.18149e-12 Final line search alpha, max atom move = 1 6.18149e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 87.61 Neigh | 0.80702 | 0.80702 | 0.80702 | 0.0 | 3.52 Comm | 0.62653 | 0.62653 | 0.62653 | 0.0 | 2.73 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.022959 | 0.022959 | 0.022959 | 0.0 | 0.10 Other | | 1.386 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083207 -485.97324 -485.97324 -330.20143 279.59629 324.69518 -1594.8957 -485.97324 0 1083300 -485.97885 -485.97885 7.215905 -6.9820548 17.148787 11.480983 -485.97885 0 1083400 -485.97891 -485.97891 1.92812 1.6171889 -3.505222 7.6723931 -485.97891 0 1083500 -485.97891 -485.97891 -0.475583 -1.1793818 -0.29801804 0.050650881 -485.97891 0 1083600 -485.97891 -485.97891 0.035913478 -0.15070568 0.12493105 0.13351506 -485.97891 0 1083685 -485.97891 -485.97891 -0.02280525 -0.074572201 0.052729872 -0.046573421 -485.97891 0 Loop time of 10.2038 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.973236826 -485.978914313 -485.978914313 Force two-norm initial, final = 1.38065 8.21919e-05 Force max component initial, final = 1.26803 5.92671e-05 Final line search alpha, max atom move = 1 5.92671e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4583 | 8.4583 | 8.4583 | 0.0 | 82.89 Neigh | 0.90396 | 0.90396 | 0.90396 | 0.0 | 8.86 Comm | 0.31455 | 0.31455 | 0.31455 | 0.0 | 3.08 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.01 Other | | 0.5258 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 121 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 : 1083685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083685 -486.10628 -486.10628 -275.91849 36.032412 394.01442 -1257.8023 -486.10628 0 1083700 -486.10919 -486.10919 -164.31715 -274.73956 -251.46117 33.249273 -486.10919 0 1083800 -486.10985 -486.10985 2.4401603 4.0646175 1.0957595 2.1601039 -486.10985 0 1083900 -486.10986 -486.10986 -0.42807503 -0.9969716 -0.55747311 0.27021961 -486.10986 0 1084000 -486.10986 -486.10986 0.055984455 0.054829804 -0.034411175 0.14753474 -486.10986 0 1084100 -486.10986 -486.10986 0.048859445 0.050781523 0.081196091 0.014600721 -486.10986 0 1084200 -486.10986 -486.10986 -0.0044606482 -0.0027431993 -0.0042769798 -0.0063617656 -486.10986 0 1084300 -486.10986 -486.10986 0.00034723614 0.0006604153 0.00029046429 9.0828844e-05 -486.10986 0 1084400 -486.10986 -486.10986 -9.6655636e-06 0.00020525377 7.8678393e-05 -0.00031292885 -486.10986 0 1084462 -486.10986 -486.10986 6.7849426e-08 -1.4699954e-07 -1.1366652e-08 3.6191447e-07 -486.10986 0 Loop time of 15.4789 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106278453 -486.109863054 -486.109863054 Force two-norm initial, final = 1.10163 3.13587e-10 Force max component initial, final = 0.999806 2.87727e-10 Final line search alpha, max atom move = 1 2.87727e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 88.23 Neigh | 0.43131 | 0.43131 | 0.43131 | 0.0 | 2.79 Comm | 0.42179 | 0.42179 | 0.42179 | 0.0 | 2.72 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.02206 | 0.02206 | 0.02206 | 0.0 | 0.14 Other | | 0.9468 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1084462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084462 -486.19552 -486.19552 -208.02734 -216.82807 461.5496 -868.80355 -486.19552 0 1084500 -486.19707 -486.19707 5.3391385 -12.722341 1.1488525 27.590904 -486.19707 0 1084600 -486.19721 -486.19721 -8.8685486 -13.114217 -10.903502 -2.5879262 -486.19721 0 1084700 -486.19722 -486.19722 -1.2525491 1.1495867 -2.0137 -2.893534 -486.19722 0 1084800 -486.19722 -486.19722 -0.5468667 -1.0664166 -0.67575747 0.10157395 -486.19722 0 1084900 -486.19722 -486.19722 0.036124788 -0.038454438 0.0027780592 0.14405074 -486.19722 0 1085000 -486.19722 -486.19722 0.0021002692 0.001358484 0.0015076841 0.0034346395 -486.19722 0 1085037 -486.19722 -486.19722 3.5789628e-05 -0.00012677634 0.00010939853 0.0001247467 -486.19722 0 Loop time of 11.8614 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.195523454 -486.197218911 -486.197218911 Force two-norm initial, final = 0.832847 2.01208e-07 Force max component initial, final = 0.69048 1.00748e-07 Final line search alpha, max atom move = 1 1.00748e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.034 | 10.034 | 10.034 | 0.0 | 84.59 Neigh | 0.65405 | 0.65405 | 0.65405 | 0.0 | 5.51 Comm | 0.33173 | 0.33173 | 0.33173 | 0.0 | 2.80 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.18 Other | | 0.8198 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1085037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085037 -486.23684 -486.23684 -76.078161 -403.41831 547.64678 -372.46295 -486.23684 0 1085100 -486.23725 -486.23725 1.9964875 -7.6936365 3.2962173 10.386882 -486.23725 0 1085200 -486.23726 -486.23726 0.10659681 -0.42479172 0.20856482 0.53601735 -486.23726 0 1085300 -486.23726 -486.23726 1.9802296 1.320102 3.1009733 1.5196134 -486.23726 0 1085400 -486.23726 -486.23726 -1.035213 -1.080143 -1.1897198 -0.83577612 -486.23726 0 1085500 -486.23726 -486.23726 0.052930584 0.14007924 0.032455258 -0.013742741 -486.23726 0 1085600 -486.23726 -486.23726 -0.0030165944 -0.0047285978 0.00099949601 -0.0053206813 -486.23726 0 1085700 -486.23726 -486.23726 0.00031700136 -0.0003595759 0.00081282827 0.00049775172 -486.23726 0 1085720 -486.23726 -486.23726 -0.0002384602 -0.00040620724 -0.00084977304 0.00054059967 -486.23726 0 Loop time of 13.5339 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.236835228 -486.2372622 -486.2372622 Force two-norm initial, final = 0.625655 9.28238e-07 Force max component initial, final = 0.435186 6.75095e-07 Final line search alpha, max atom move = 1 6.75095e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.918 | 11.918 | 11.918 | 0.0 | 88.06 Neigh | 0.42843 | 0.42843 | 0.42843 | 0.0 | 3.17 Comm | 0.42536 | 0.42536 | 0.42536 | 0.0 | 3.14 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.01 Other | | 0.76 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1085720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085720 -486.23172 -486.23172 4.312155 -625.87517 591.0406 47.771036 -486.23172 0 1085800 -486.23188 -486.23188 -7.2969505 -1.175575 -7.9309323 -12.784344 -486.23188 0 1085900 -486.23189 -486.23189 0.76276522 0.89618866 4.5801222 -3.1880152 -486.23189 0 1086000 -486.23189 -486.23189 0.26951479 0.21163298 -0.01580637 0.61271775 -486.23189 0 1086100 -486.23189 -486.23189 0.1911892 1.3815504 -0.4575924 -0.35039041 -486.23189 0 1086200 -486.23189 -486.23189 0.0001183821 -0.0053401597 -0.0056414904 0.011336796 -486.23189 0 1086300 -486.23189 -486.23189 9.2042836e-05 -0.0011370709 0.0018143148 -0.00040111545 -486.23189 0 1086400 -486.23189 -486.23189 9.6837599e-05 3.7898077e-05 0.00019329688 5.9317842e-05 -486.23189 0 1086465 -486.23189 -486.23189 -3.9437336e-06 9.5491598e-06 -8.206419e-06 -1.3173942e-05 -486.23189 0 Loop time of 14.5745 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 = -486.231720896 -486.231885661 -486.231885661 Force two-norm initial, final = 0.6861 1.68638e-08 Force max component initial, final = 0.497326 1.0468e-08 Final line search alpha, max atom move = 1 1.0468e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.241 | 13.241 | 13.241 | 0.0 | 90.85 Neigh | 0.17921 | 0.17921 | 0.17921 | 0.0 | 1.23 Comm | 0.31344 | 0.31344 | 0.31344 | 0.0 | 2.15 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.14 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.01 Other | | 0.8186 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1086465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086465 -486.18696 -486.18696 94.391249 -791.68339 631.44097 443.41616 -486.18696 0 1086500 -486.18757 -486.18757 6.9659827 5.6151432 12.526714 2.7560907 -486.18757 0 1086600 -486.18759 -486.18759 7.8598164 11.268504 10.077504 2.2334417 -486.18759 0 1086700 -486.18759 -486.18759 0.20437678 0.11921138 0.24799566 0.24592329 -486.18759 0 1086800 -486.18759 -486.18759 -0.012232044 0.01083644 0.018103314 -0.065635886 -486.18759 0 1086900 -486.18759 -486.18759 -0.00055024219 -0.00033482218 -0.00048895636 -0.00082694803 -486.18759 0 1087000 -486.18759 -486.18759 -3.5035052e-07 -1.1409792e-06 1.8334819e-06 -1.7435543e-06 -486.18759 0 1087079 -486.18759 -486.18759 -2.4164073e-08 -6.7482924e-08 -3.4062141e-09 -1.60308e-09 -486.18759 0 Loop time of 12.0573 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.18696452 -486.187592386 -486.187592386 Force two-norm initial, final = 0.887143 5.45488e-11 Force max component initial, final = 0.62908 5.36431e-11 Final line search alpha, max atom move = 1 5.36431e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 87.41 Neigh | 0.25487 | 0.25487 | 0.25487 | 0.0 | 2.11 Comm | 0.24285 | 0.24285 | 0.24285 | 0.0 | 2.01 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.01 Other | | 1.019 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1087079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087079 -486.1133 -486.1133 156.6335 -882.03559 624.43289 727.50319 -486.1133 0 1087100 -486.11452 -486.11452 0.0038189771 -101.14647 59.444941 41.712986 -486.11452 0 1087200 -486.11467 -486.11467 -10.516304 -6.8216247 -8.9633913 -15.763896 -486.11467 0 1087300 -486.11467 -486.11467 -0.58456258 -2.060251 -0.62321195 0.92977516 -486.11467 0 1087400 -486.11467 -486.11467 1.0448941 1.4700938 -0.079433973 1.7440226 -486.11467 0 1087500 -486.11467 -486.11467 0.12444536 0.19037816 0.16440686 0.018551049 -486.11467 0 1087600 -486.11467 -486.11467 0.0042602185 -0.008911524 -0.013111047 0.034803226 -486.11467 0 1087655 -486.11467 -486.11467 -0.010690423 -0.0095833857 -0.010766473 -0.011721409 -486.11467 0 Loop time of 11.5933 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.113303034 -486.114670142 -486.114670142 Force two-norm initial, final = 1.05411 1.69319e-05 Force max component initial, final = 0.700912 9.31355e-06 Final line search alpha, max atom move = 1 9.31355e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.127 | 10.127 | 10.127 | 0.0 | 87.35 Neigh | 0.47268 | 0.47268 | 0.47268 | 0.0 | 4.08 Comm | 0.33626 | 0.33626 | 0.33626 | 0.0 | 2.90 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.6558 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1087655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087655 -486.02315 -486.02315 202.17084 -898.59055 588.2376 916.86546 -486.02315 0 1087700 -486.02501 -486.02501 33.950229 18.573126 77.697292 5.5802692 -486.02501 0 1087800 -486.02509 -486.02509 -1.4236422 -0.79852639 0.9886222 -4.4610223 -486.02509 0 1087900 -486.02509 -486.02509 2.1898665 0.17994585 3.0237684 3.3658853 -486.02509 0 1088000 -486.02509 -486.02509 -0.057230317 0.013477168 0.17996835 -0.36513647 -486.02509 0 1088100 -486.02509 -486.02509 0.00011007285 0.00031947488 0.0001671629 -0.00015641921 -486.02509 0 1088200 -486.02509 -486.02509 9.7189502e-05 1.219268e-05 7.6395961e-05 0.00020297987 -486.02509 0 1088220 -486.02509 -486.02509 1.6509355e-05 2.399583e-05 2.4944941e-05 5.8729504e-07 -486.02509 0 Loop time of 11.3271 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.023149346 -486.025092626 -486.025092626 Force two-norm initial, final = 1.14839 4.37047e-08 Force max component initial, final = 0.728661 1.98222e-08 Final line search alpha, max atom move = 1 1.98222e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7988 | 9.7988 | 9.7988 | 0.0 | 86.51 Neigh | 0.37712 | 0.37712 | 0.37712 | 0.0 | 3.33 Comm | 0.33947 | 0.33947 | 0.33947 | 0.0 | 3.00 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.19 Other | | 0.7898 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1088220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088220 -485.92799 -485.92799 215.94835 -856.4521 529.58457 974.71259 -485.92799 0 1088300 -485.93003 -485.93003 -3.3427909 -24.85199 9.5693235 5.2542939 -485.93003 0 1088400 -485.93007 -485.93007 2.0716748 -0.97151585 5.5334968 1.6530434 -485.93007 0 1088500 -485.93007 -485.93007 -0.34026468 -0.39399996 -0.013294484 -0.61349961 -485.93007 0 1088600 -485.93007 -485.93007 -0.16263576 -0.950018 -0.51039067 0.97250139 -485.93007 0 1088700 -485.93007 -485.93007 0.045143662 -0.069781801 0.11014001 0.095072774 -485.93007 0 1088800 -485.93007 -485.93007 0.0011516654 0.0011934679 0.00072346483 0.0015380637 -485.93007 0 1088900 -485.93007 -485.93007 1.2474938e-05 2.881418e-05 3.1376893e-05 -2.2766258e-05 -485.93007 0 1089000 -485.93007 -485.93007 -1.6530852e-08 -3.289417e-08 -1.1691142e-08 -5.0072452e-09 -485.93007 0 1089013 -485.93007 -485.93007 1.8792362e-09 -2.2974521e-10 -2.1830155e-09 8.0504694e-09 -485.93007 0 Loop time of 15.91 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 = -485.927987015 -485.930072489 -485.930072489 Force two-norm initial, final = 1.1433 1.22569e-11 Force max component initial, final = 0.774727 6.39798e-12 Final line search alpha, max atom move = 1 6.39798e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.993 | 13.993 | 13.993 | 0.0 | 87.95 Neigh | 0.52158 | 0.52158 | 0.52158 | 0.0 | 3.28 Comm | 0.35096 | 0.35096 | 0.35096 | 0.0 | 2.21 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.14 Other | | 1.022 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1089013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089013 -485.83767 -485.83767 195.75747 -772.60105 448.43892 911.43454 -485.83767 0 1089100 -485.83947 -485.83947 0.36761381 23.938549 3.1810527 -26.016761 -485.83947 0 1089200 -485.83949 -485.83949 1.4302489 3.0126426 0.82671458 0.45138963 -485.83949 0 1089300 -485.83949 -485.83949 0.073330007 0.12612513 0.06155187 0.03231302 -485.83949 0 1089400 -485.83949 -485.83949 -0.085271181 -0.11484425 -0.10242253 -0.038546763 -485.83949 0 1089500 -485.83949 -485.83949 -3.0693312e-05 2.587614e-05 -9.4317587e-05 -2.363849e-05 -485.83949 0 1089600 -485.83949 -485.83949 -4.733341e-05 -3.4737427e-05 -4.3632664e-05 -6.3630139e-05 -485.83949 0 1089617 -485.83949 -485.83949 4.1124568e-07 1.1954975e-06 1.7677038e-07 -1.3853079e-07 -485.83949 0 Loop time of 12.0695 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.837666451 -485.839491581 -485.839491581 Force two-norm initial, final = 1.04351 2.97163e-09 Force max component initial, final = 0.724524 1.0104e-09 Final line search alpha, max atom move = 1 1.0104e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 88.18 Neigh | 0.46024 | 0.46024 | 0.46024 | 0.0 | 3.81 Comm | 0.33088 | 0.33088 | 0.33088 | 0.0 | 2.74 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.01 Other | | 0.6335 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1089617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089617 -485.75985 -485.75985 182.68517 -623.64532 361.96738 809.73346 -485.75985 0 1089700 -485.76121 -485.76121 -44.760388 -96.961889 -1.8965456 -35.42273 -485.76121 0 1089800 -485.76122 -485.76122 -0.2228264 -0.58815985 -0.3950306 0.31471124 -485.76122 0 1089900 -485.76122 -485.76122 -0.17525917 -0.17392695 -0.1871193 -0.16473124 -485.76122 0 1090000 -485.76122 -485.76122 0.0091722407 0.036474277 -0.029205282 0.020247727 -485.76122 0 1090100 -485.76122 -485.76122 3.2669695e-05 0.0003754307 -0.00043972881 0.00016230719 -485.76122 0 1090200 -485.76122 -485.76122 1.9230169e-06 5.0016099e-07 2.1395336e-06 3.1293562e-06 -485.76122 0 1090300 -485.76122 -485.76122 3.5312616e-09 5.0600172e-09 4.2209093e-09 1.3128584e-09 -485.76122 0 1090341 -485.76122 -485.76122 2.5365386e-09 2.9298349e-09 4.6896282e-09 -9.8473175e-12 -485.76122 0 Loop time of 14.3551 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.759852607 -485.761217328 -485.761217328 Force two-norm initial, final = 0.887476 4.95945e-12 Force max component initial, final = 0.643754 3.72829e-12 Final line search alpha, max atom move = 1 3.72829e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.687 | 12.687 | 12.687 | 0.0 | 88.38 Neigh | 0.4915 | 0.4915 | 0.4915 | 0.0 | 3.42 Comm | 0.33981 | 0.33981 | 0.33981 | 0.0 | 2.37 Output | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.26 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.01 Other | | 0.7981 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1090341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090341 -485.7004 -485.7004 123.39776 -480.95021 253.72902 597.41445 -485.7004 0 1090400 -485.70116 -485.70116 7.0400249 8.2181054 7.1405183 5.7614511 -485.70116 0 1090500 -485.70118 -485.70118 0.27218207 -3.9618793 1.0294582 3.7489673 -485.70118 0 1090600 -485.70118 -485.70118 -0.018948482 0.27973459 -0.011413189 -0.32516685 -485.70118 0 1090700 -485.70118 -485.70118 -0.42091752 -0.46831617 -0.38462466 -0.40981173 -485.70118 0 1090800 -485.70118 -485.70118 -0.0022386252 -0.0025531081 -0.0023441789 -0.0018185887 -485.70118 0 1090900 -485.70118 -485.70118 5.9325145e-05 0.00014819447 -0.00020496804 0.000234749 -485.70118 0 1091000 -485.70118 -485.70118 5.1230966e-07 9.8989943e-07 8.3718786e-07 -2.9015832e-07 -485.70118 0 1091100 -485.70118 -485.70118 7.5540377e-08 -2.3665217e-08 9.4265561e-08 1.5602079e-07 -485.70118 0 1091200 -485.70118 -485.70118 6.9009377e-09 3.0889637e-09 9.865053e-09 7.7487964e-09 -485.70118 0 1091237 -485.70118 -485.70118 9.5234275e-10 9.0686906e-10 3.1298352e-09 -1.179676e-09 -485.70118 0 Loop time of 17.5175 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.700401828 -485.701175902 -485.701175902 Force two-norm initial, final = 0.662065 4.11693e-12 Force max component initial, final = 0.475009 2.48852e-12 Final line search alpha, max atom move = 1 2.48852e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.527 | 15.527 | 15.527 | 0.0 | 88.64 Neigh | 0.38091 | 0.38091 | 0.38091 | 0.0 | 2.17 Comm | 0.52371 | 0.52371 | 0.52371 | 0.0 | 2.99 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0019684 | 0.0019684 | 0.0019684 | 0.0 | 0.01 Other | | 1.084 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1091237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091237 -485.6633 -485.6633 102.98974 -258.56188 167.36572 400.16537 -485.6633 0 1091300 -485.66361 -485.66361 -8.3076086 -9.3585139 -1.9163277 -13.647984 -485.66361 0 1091400 -485.66363 -485.66363 0.14750067 0.019620489 0.16239982 0.26048171 -485.66363 0 1091500 -485.66363 -485.66363 0.0097195348 0.24036306 -0.37245127 0.16124682 -485.66363 0 1091600 -485.66363 -485.66363 0.0010983881 0.00076731467 0.00084587545 0.0016819743 -485.66363 0 1091700 -485.66363 -485.66363 4.7043588e-08 -1.6010627e-07 2.5981415e-09 2.9863889e-07 -485.66363 0 1091768 -485.66363 -485.66363 5.765392e-09 -9.6452089e-08 2.7044539e-07 -1.5669713e-07 -485.66363 0 Loop time of 10.6299 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.663304129 -485.663627625 -485.663627625 Force two-norm initial, final = 0.414373 2.62013e-10 Force max component initial, final = 0.318199 2.15052e-10 Final line search alpha, max atom move = 1 2.15052e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1347 | 9.1347 | 9.1347 | 0.0 | 85.93 Neigh | 0.64745 | 0.64745 | 0.64745 | 0.0 | 6.09 Comm | 0.28038 | 0.28038 | 0.28038 | 0.0 | 2.64 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.01 Other | | 0.566 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1091768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091768 -485.65062 -485.65062 37.714921 -82.233587 59.984309 135.39404 -485.65062 0 1091800 -485.65066 -485.65066 -0.57543983 12.667081 -3.8699247 -10.523476 -485.65066 0 1091900 -485.65067 -485.65067 1.9398774 5.4453971 2.15029 -1.776055 -485.65067 0 1092000 -485.65067 -485.65067 -0.063061058 -0.28469796 0.030817354 0.064697436 -485.65067 0 1092100 -485.65067 -485.65067 0.0091114197 0.0040213657 0.011328555 0.011984339 -485.65067 0 1092200 -485.65067 -485.65067 -1.070849e-06 -2.1536521e-06 3.6047521e-06 -4.663647e-06 -485.65067 0 1092300 -485.65067 -485.65067 1.2344225e-08 -1.3704733e-08 6.9685745e-08 -1.8948337e-08 -485.65067 0 1092400 -485.65067 -485.65067 -1.6083122e-08 -5.657364e-08 -1.8666756e-08 2.6991031e-08 -485.65067 0 1092418 -485.65067 -485.65067 -6.8030561e-09 1.3530308e-08 2.4210805e-09 -3.6360556e-08 -485.65067 0 Loop time of 12.4896 on 1 procs for 650 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 = -485.65061798 -485.650665659 -485.650665659 Force two-norm initial, final = 0.14029 3.40961e-11 Force max component initial, final = 0.107668 2.89143e-11 Final line search alpha, max atom move = 1 2.89143e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.349 | 11.349 | 11.349 | 0.0 | 90.86 Neigh | 0.13364 | 0.13364 | 0.13364 | 0.0 | 1.07 Comm | 0.23948 | 0.23948 | 0.23948 | 0.0 | 1.92 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.01 Other | | 0.7661 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1092418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092418 -485.66291 -485.66291 -24.392594 102.1563 -51.10845 -124.22563 -485.66291 0 1092500 -485.66295 -485.66295 0.57242916 5.0093787 -2.7619042 -0.53018701 -485.66295 0 1092600 -485.66295 -485.66295 1.0304247 -0.35234375 0.85806049 2.5855574 -485.66295 0 1092700 -485.66295 -485.66295 1.0465931 0.8055446 -0.42764731 2.7618821 -485.66295 0 1092800 -485.66295 -485.66295 -0.1255617 -0.081882363 -0.19053188 -0.10427085 -485.66295 0 1092900 -485.66295 -485.66295 -0.00070605792 0.0004519797 -0.0013513727 -0.0012187807 -485.66295 0 1093000 -485.66295 -485.66295 -5.9086574e-05 -7.4798982e-05 -5.6723289e-05 -4.573745e-05 -485.66295 0 1093069 -485.66295 -485.66295 2.5563622e-05 -3.1421399e-06 4.6867985e-05 3.2965019e-05 -485.66295 0 Loop time of 12.4955 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.662905139 -485.662949427 -485.662949427 Force two-norm initial, final = 0.139625 5.09751e-08 Force max component initial, final = 0.0987887 3.72712e-08 Final line search alpha, max atom move = 1 3.72712e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 91.55 Neigh | 0.13449 | 0.13449 | 0.13449 | 0.0 | 1.08 Comm | 0.36987 | 0.36987 | 0.36987 | 0.0 | 2.96 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.01 Other | | 0.55 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1093069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093069 -485.69934 -485.69934 -71.71215 293.26571 -160.67244 -347.72973 -485.69934 0 1093100 -485.6996 -485.6996 10.891877 5.0853975 20.356265 7.2339692 -485.6996 0 1093200 -485.69963 -485.69963 -2.2471272 -0.97418941 -3.0010324 -2.7661599 -485.69963 0 1093300 -485.69963 -485.69963 0.28151865 0.61360408 0.4336481 -0.20269622 -485.69963 0 1093400 -485.69963 -485.69963 -0.028589904 -0.26615995 0.035922662 0.14446758 -485.69963 0 1093500 -485.69963 -485.69963 -0.023913773 -0.031829398 -0.015750064 -0.024161857 -485.69963 0 1093600 -485.69963 -485.69963 -0.0005554716 0.0012885343 -0.00095579774 -0.0019991514 -485.69963 0 1093700 -485.69963 -485.69963 1.468272e-06 1.1470804e-05 1.6525384e-05 -2.3591372e-05 -485.69963 0 1093800 -485.69963 -485.69963 -1.9534807e-07 1.6868459e-07 1.0634468e-08 -7.6536327e-07 -485.69963 0 1093900 -485.69963 -485.69963 -6.9637983e-09 1.737723e-08 1.2002685e-08 -5.027131e-08 -485.69963 0 1093938 -485.69963 -485.69963 -9.0279747e-09 -2.3638628e-08 -5.6589993e-09 2.2137036e-09 -485.69963 0 Loop time of 16.7997 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.69933517 -485.699627962 -485.699627962 Force two-norm initial, final = 0.396323 2.08842e-11 Force max component initial, final = 0.276523 1.87953e-11 Final line search alpha, max atom move = 1 1.87953e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.152 | 15.152 | 15.152 | 0.0 | 90.19 Neigh | 0.22751 | 0.22751 | 0.22751 | 0.0 | 1.35 Comm | 0.38509 | 0.38509 | 0.38509 | 0.0 | 2.29 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 1.033 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1093938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093938 -485.75779 -485.75779 -130.31805 451.14001 -251.06077 -591.0334 -485.75779 0 1094000 -485.75854 -485.75854 13.367595 -11.4163 34.909515 16.60957 -485.75854 0 1094100 -485.75856 -485.75856 0.040684896 -0.59103889 0.49799543 0.21509815 -485.75856 0 1094200 -485.75856 -485.75856 0.12400365 0.086669699 0.30699218 -0.021650918 -485.75856 0 1094300 -485.75856 -485.75856 -0.0325163 -0.04275736 -0.0045063044 -0.050285235 -485.75856 0 1094400 -485.75856 -485.75856 1.62827e-07 1.4113085e-06 1.3988066e-06 -2.3216341e-06 -485.75856 0 1094482 -485.75856 -485.75856 -2.7355501e-07 -3.0494138e-07 -3.0561902e-07 -2.1010463e-07 -485.75856 0 Loop time of 10.9468 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.757790696 -485.758559854 -485.758559854 Force two-norm initial, final = 0.643562 5.0702e-10 Force max component initial, final = 0.469982 2.43026e-10 Final line search alpha, max atom move = 1 2.43026e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3177 | 9.3177 | 9.3177 | 0.0 | 85.12 Neigh | 0.53821 | 0.53821 | 0.53821 | 0.0 | 4.92 Comm | 0.26557 | 0.26557 | 0.26557 | 0.0 | 2.43 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.20 Other | | 0.8033 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 1094482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094482 -485.83457 -485.83457 -155.91843 617.55296 -339.89012 -745.41815 -485.83457 0 1094500 -485.83566 -485.83566 1.4619012 -57.733821 144.86022 -82.740696 -485.83566 0 1094600 -485.83585 -485.83585 -5.0003825 -7.8373055 -9.0279041 1.864062 -485.83585 0 1094700 -485.83585 -485.83585 0.42560597 -0.01531515 1.6414724 -0.34933935 -485.83585 0 1094800 -485.83585 -485.83585 -0.20783194 -0.47028565 -0.18994613 0.036735969 -485.83585 0 1094900 -485.83585 -485.83585 -0.00017760954 -0.00037632138 -0.00041933169 0.00026282446 -485.83585 0 1095000 -485.83585 -485.83585 -1.5294189e-08 7.8884497e-07 -6.5626008e-07 -1.7846746e-07 -485.83585 0 1095100 -485.83585 -485.83585 -1.2404423e-09 2.3342049e-08 -6.833862e-09 -2.0229514e-08 -485.83585 0 1095122 -485.83585 -485.83585 -5.2943653e-08 -9.0421705e-08 -1.5696042e-08 -5.2713212e-08 -485.83585 0 Loop time of 12.5732 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 = -485.83456552 -485.835852074 -485.835852074 Force two-norm initial, final = 0.840687 8.43793e-11 Force max component initial, final = 0.592699 7.18738e-11 Final line search alpha, max atom move = 1 7.18738e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 87.91 Neigh | 0.31812 | 0.31812 | 0.31812 | 0.0 | 2.53 Comm | 0.3075 | 0.3075 | 0.3075 | 0.0 | 2.45 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.01 Other | | 0.8921 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1095122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095122 -485.92396 -485.92396 -181.20689 748.63849 -430.87812 -861.38103 -485.92396 0 1095200 -485.9257 -485.9257 -51.368419 -94.450008 -6.3362722 -53.318977 -485.9257 0 1095300 -485.92572 -485.92572 -0.7643646 -0.23579919 -1.5120609 -0.54523375 -485.92572 0 1095400 -485.92572 -485.92572 -0.32066464 -0.14137003 -0.34734842 -0.47327546 -485.92572 0 1095500 -485.92572 -485.92572 0.18484378 -0.028622207 -0.29434976 0.87750332 -485.92572 0 1095600 -485.92572 -485.92572 0.0055631195 0.017003245 0.022646983 -0.02296087 -485.92572 0 1095700 -485.92572 -485.92572 0.0022633113 -0.0017359809 0.00099804187 0.0075278729 -485.92572 0 1095800 -485.92572 -485.92572 1.8694495e-05 2.7200015e-05 -2.2392567e-06 3.1122728e-05 -485.92572 0 1095900 -485.92572 -485.92572 -2.4352177e-07 -2.353872e-07 -3.1776729e-07 -1.7741082e-07 -485.92572 0 1095967 -485.92572 -485.92572 -4.5182512e-08 -1.9475392e-08 -1.3860605e-07 2.2533908e-08 -485.92572 0 Loop time of 16.4812 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.923959588 -485.925718084 -485.925718084 Force two-norm initial, final = 0.99782 1.1518e-10 Force max component initial, final = 0.684836 1.10204e-10 Final line search alpha, max atom move = 1 1.10204e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.545 | 14.545 | 14.545 | 0.0 | 88.25 Neigh | 0.36991 | 0.36991 | 0.36991 | 0.0 | 2.24 Comm | 0.29571 | 0.29571 | 0.29571 | 0.0 | 1.79 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022363 | 0.022363 | 0.022363 | 0.0 | 0.14 Other | | 1.248 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1095967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095967 -486.01842 -486.01842 -214.92004 817.12374 -518.26076 -943.62311 -486.01842 0 1096000 -486.02027 -486.02027 25.873713 -5.9583353 43.067262 40.512212 -486.02027 0 1096100 -486.02045 -486.02045 -6.9131669 -8.4343944 -9.2338962 -3.0712103 -486.02045 0 1096200 -486.02045 -486.02045 -0.85992879 -0.18642282 -0.98847378 -1.4048898 -486.02045 0 1096300 -486.02045 -486.02045 0.32571639 0.075049903 -0.073951324 0.9760506 -486.02045 0 1096400 -486.02045 -486.02045 -0.041246807 0.012897856 -0.074937827 -0.061700449 -486.02045 0 1096500 -486.02045 -486.02045 0.00025671025 -0.0030567506 0.00090169322 0.0029251882 -486.02045 0 1096600 -486.02045 -486.02045 1.6974592e-05 3.0246776e-05 -1.733921e-05 3.801621e-05 -486.02045 0 1096700 -486.02045 -486.02045 3.1378564e-07 2.0887763e-06 -4.1814438e-06 3.0340244e-06 -486.02045 0 1096800 -486.02045 -486.02045 5.3068581e-09 5.3640066e-09 7.2357752e-09 3.3207925e-09 -486.02045 0 1096863 -486.02045 -486.02045 6.3831369e-09 1.2613941e-08 5.6740873e-09 8.6138254e-10 -486.02045 0 Loop time of 17.5636 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.01841979 -486.020449631 -486.020449631 Force two-norm initial, final = 1.10248 1.34609e-11 Force max component initial, final = 0.750134 1.0023e-11 Final line search alpha, max atom move = 1 1.0023e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.623 | 15.623 | 15.623 | 0.0 | 88.95 Neigh | 0.63067 | 0.63067 | 0.63067 | 0.0 | 3.59 Comm | 0.37057 | 0.37057 | 0.37057 | 0.0 | 2.11 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 0.01 Other | | 0.937 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1096863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096863 -486.10799 -486.10799 -194.58344 851.93019 -553.23656 -882.44396 -486.10799 0 1096900 -486.10969 -486.10969 16.873799 14.347231 18.358294 17.915873 -486.10969 0 1097000 -486.10983 -486.10983 -0.27044927 -1.8929302 -1.4821831 2.5637655 -486.10983 0 1097100 -486.10983 -486.10983 3.9897597 7.2343073 1.6795858 3.0553859 -486.10983 0 1097200 -486.10983 -486.10983 -0.40144787 -0.71459989 -0.084143932 -0.40559978 -486.10983 0 1097240 -486.10983 -486.10983 -0.070497505 -0.065366008 -0.037091325 -0.10903518 -486.10983 0 Loop time of 7.81628 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.107985501 -486.10983359 -486.10983359 Force two-norm initial, final = 1.09465 0.00011375 Force max component initial, final = 0.701406 8.66761e-05 Final line search alpha, max atom move = 1 8.66761e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6532 | 6.6532 | 6.6532 | 0.0 | 85.12 Neigh | 0.59942 | 0.59942 | 0.59942 | 0.0 | 7.67 Comm | 0.15581 | 0.15581 | 0.15581 | 0.0 | 1.99 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.01 Other | | 0.4068 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1097240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097240 -486.18136 -486.18136 -152.30771 850.3811 -603.69533 -703.60891 -486.18136 0 1097300 -486.18264 -486.18264 -16.348819 -14.284486 18.393064 -53.155035 -486.18264 0 1097400 -486.18266 -486.18266 -3.3235372 -1.2660433 -1.0507271 -7.6538413 -486.18266 0 1097500 -486.18266 -486.18266 -2.4695345 0.70510521 -5.7613283 -2.3523803 -486.18266 0 1097600 -486.18266 -486.18266 0.03731683 -0.17716272 -0.17540928 0.46452249 -486.18266 0 1097700 -486.18266 -486.18266 -0.0070793906 -0.031120778 0.014358703 -0.0044760975 -486.18266 0 1097800 -486.18266 -486.18266 -0.00029034117 -0.00050373639 0.00055944092 -0.00092672803 -486.18266 0 1097827 -486.18266 -486.18266 0.00026860583 0.00024623082 0.0003609242 0.00019866248 -486.18266 0 Loop time of 11.5759 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 = -486.181360617 -486.182660623 -486.182660623 Force two-norm initial, final = 1.01787 4.38288e-07 Force max component initial, final = 0.675843 2.86893e-07 Final line search alpha, max atom move = 1 2.86893e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.115 | 10.115 | 10.115 | 0.0 | 87.38 Neigh | 0.48536 | 0.48536 | 0.48536 | 0.0 | 4.19 Comm | 0.36498 | 0.36498 | 0.36498 | 0.0 | 3.15 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.01 Other | | 0.6092 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097827 -486.22626 -486.22626 -105.3776 754.89393 -618.60112 -452.42561 -486.22626 0 1097900 -486.22688 -486.22688 -28.660019 -26.640653 -30.460764 -28.878641 -486.22688 0 1098000 -486.22689 -486.22689 0.19506788 -1.5260048 -0.44531789 2.5565263 -486.22689 0 1098100 -486.22689 -486.22689 -0.12615619 0.29921451 0.059124264 -0.73680735 -486.22689 0 1098200 -486.22689 -486.22689 -0.092251573 0.055839732 -0.079472669 -0.25312178 -486.22689 0 1098300 -486.22689 -486.22689 -0.016527635 -0.12923922 0.073564054 0.0060922595 -486.22689 0 1098400 -486.22689 -486.22689 -0.0005540563 -0.0044147534 0.0041636113 -0.0014110268 -486.22689 0 1098437 -486.22689 -486.22689 0.00088516221 0.0008201818 -0.0011684833 0.0030037881 -486.22689 0 Loop time of 11.9748 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 = -486.226264352 -486.226886759 -486.226886759 Force two-norm initial, final = 0.863302 2.68519e-06 Force max component initial, final = 0.599901 2.3872e-06 Final line search alpha, max atom move = 1 2.3872e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 87.43 Neigh | 0.31426 | 0.31426 | 0.31426 | 0.0 | 2.62 Comm | 0.4074 | 0.4074 | 0.4074 | 0.0 | 3.40 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.7823 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1098437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098437 -486.232 -486.232 -9.0557345 621.91105 -590.88481 -58.193445 -486.232 0 1098500 -486.23216 -486.23216 -4.154708 1.068895 -11.058486 -2.4745331 -486.23216 0 1098600 -486.23216 -486.23216 -0.38871194 -1.255425 -3.7342189 3.8235081 -486.23216 0 1098700 -486.23216 -486.23216 0.19922979 -0.27354978 0.045680931 0.82555822 -486.23216 0 1098800 -486.23216 -486.23216 0.062291536 0.028160926 0.093964917 0.064748766 -486.23216 0 1098900 -486.23216 -486.23216 0.0027006038 0.020864403 0.019702302 -0.032464894 -486.23216 0 1098912 -486.23216 -486.23216 0.0067820679 0.0037705151 0.0088213671 0.0077543216 -486.23216 0 Loop time of 9.21196 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.232002674 -486.232164606 -486.232164606 Force two-norm initial, final = 0.684202 1.48858e-05 Force max component initial, final = 0.494192 7.01145e-06 Final line search alpha, max atom move = 1 7.01145e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1006 | 8.1006 | 8.1006 | 0.0 | 87.94 Neigh | 0.18222 | 0.18222 | 0.18222 | 0.0 | 1.98 Comm | 0.21065 | 0.21065 | 0.21065 | 0.0 | 2.29 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.01 Other | | 0.7172 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1098912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098912 -486.19136 -486.19136 81.201166 424.49645 -554.20496 373.31201 -486.19136 0 1099000 -486.19179 -486.19179 2.7495926 -0.91550345 7.7665068 1.3977743 -486.19179 0 1099100 -486.19179 -486.19179 -1.8684915 4.8213254 -0.11587535 -10.310925 -486.19179 0 1099200 -486.19179 -486.19179 -0.84528479 -1.3978369 -0.159817 -0.97820049 -486.19179 0 1099300 -486.19179 -486.19179 -0.63802997 -1.1304873 -0.20306639 -0.58053627 -486.19179 0 1099400 -486.19179 -486.19179 -0.030567321 -0.010932764 -0.029236916 -0.051532282 -486.19179 0 1099450 -486.19179 -486.19179 -0.0043008439 -0.0036178608 -0.0091165322 -0.00016813872 -486.19179 0 Loop time of 10.3929 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.191359951 -486.191794219 -486.191794219 Force two-norm initial, final = 0.638917 9.62867e-06 Force max component initial, final = 0.440388 7.24615e-06 Final line search alpha, max atom move = 1 7.24615e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2004 | 9.2004 | 9.2004 | 0.0 | 88.53 Neigh | 0.22385 | 0.22385 | 0.22385 | 0.0 | 2.15 Comm | 0.23636 | 0.23636 | 0.23636 | 0.0 | 2.27 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.01 Other | | 0.7309 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099450 -486.10239 -486.10239 205.49983 214.22734 -474.93164 877.20378 -486.10239 0 1099500 -486.10406 -486.10406 -116.72416 -185.60068 -112.25425 -52.317542 -486.10406 0 1099600 -486.10411 -486.10411 0.59357049 0.88832789 -2.1954035 3.0877871 -486.10411 0 1099700 -486.10412 -486.10412 -1.7107581 -0.43319836 -2.4949128 -2.2041631 -486.10412 0 1099800 -486.10412 -486.10412 0.040050077 0.22361578 -0.24006729 0.13660174 -486.10412 0 1099900 -486.10412 -486.10412 0.043825652 0.099063962 0.011934759 0.020478236 -486.10412 0 1099934 -486.10412 -486.10412 -0.026793963 -0.01886799 -0.027256805 -0.034257096 -486.10412 0 Loop time of 9.47069 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.102389701 -486.104115252 -486.104115252 Force two-norm initial, final = 0.84536 3.81695e-05 Force max component initial, final = 0.697084 2.722e-05 Final line search alpha, max atom move = 1 2.722e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4876 | 8.4876 | 8.4876 | 0.0 | 89.62 Neigh | 0.32332 | 0.32332 | 0.32332 | 0.0 | 3.41 Comm | 0.22145 | 0.22145 | 0.22145 | 0.0 | 2.34 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.01 Other | | 0.437 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1099934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099934 -485.96969 -485.96969 302.16115 -16.915373 -406.53631 1329.9351 -485.96969 0 1100000 -485.97342 -485.97342 8.3493922 -4.49202 14.714396 14.825801 -485.97342 0 1100100 -485.97347 -485.97347 -0.22374898 -11.162576 2.5543829 7.9369457 -485.97347 0 1100200 -485.97347 -485.97347 0.2507084 -0.037514839 0.35731188 0.43232816 -485.97347 0 1100300 -485.97347 -485.97347 -0.044278601 -0.047934564 -0.038894918 -0.046006322 -485.97347 0 1100400 -485.97347 -485.97347 -0.00016720811 -0.00031818864 -0.00021942761 3.5991919e-05 -485.97347 0 1100500 -485.97347 -485.97347 -3.8790635e-06 -5.5928073e-06 -2.0248945e-06 -4.0194886e-06 -485.97347 0 1100600 -485.97347 -485.97347 -5.1063036e-08 -2.5774275e-08 -1.3455842e-07 7.1435885e-09 -485.97347 0 1100627 -485.97347 -485.97347 9.1240849e-09 4.9062341e-09 -3.2234697e-09 2.568949e-08 -485.97347 0 Loop time of 13.6376 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.969690531 -485.973468331 -485.973468331 Force two-norm initial, final = 1.16246 2.72925e-11 Force max component initial, final = 1.05698 2.04137e-11 Final line search alpha, max atom move = 1 2.04137e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.698 | 11.698 | 11.698 | 0.0 | 85.78 Neigh | 0.52663 | 0.52663 | 0.52663 | 0.0 | 3.86 Comm | 0.32973 | 0.32973 | 0.32973 | 0.0 | 2.42 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.16 Other | | 1.061 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1100627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100627 -485.80251 -485.80251 362.47224 -269.59581 -345.36826 1702.3808 -485.80251 0 1100700 -485.80841 -485.80841 4.2410709 7.4941556 3.4500134 1.7790437 -485.80841 0 1100800 -485.80851 -485.80851 8.7549314 9.1084083 13.86856 3.2878258 -485.80851 0 1100900 -485.80851 -485.80851 1.4152871 2.6437079 -1.0403099 2.6424633 -485.80851 0 1101000 -485.80851 -485.80851 0.16828867 0.31059586 0.032520813 0.16174933 -485.80851 0 1101100 -485.80851 -485.80851 0.00077546287 0.00081411446 0.0010338562 0.00047841796 -485.80851 0 1101200 -485.80851 -485.80851 1.7280168e-06 9.3736151e-06 2.3775607e-06 -6.5671254e-06 -485.80851 0 1101214 -485.80851 -485.80851 8.5471032e-06 7.2640825e-06 1.1245652e-05 7.1315747e-06 -485.80851 0 Loop time of 11.9187 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.802511657 -485.808512103 -485.808512103 Force two-norm initial, final = 1.47053 1.68797e-08 Force max component initial, final = 1.35322 8.94156e-09 Final line search alpha, max atom move = 1 8.94156e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6546 | 9.6546 | 9.6546 | 0.0 | 81.00 Neigh | 0.62059 | 0.62059 | 0.62059 | 0.0 | 5.21 Comm | 0.57413 | 0.57413 | 0.57413 | 0.0 | 4.82 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.01 Other | | 1.068 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 98 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 : 1101214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101214 -485.61264 -485.61264 400.87972 -478.48315 -288.07841 1969.2007 -485.61264 0 1101300 -485.62037 -485.62037 -17.392574 -4.2075982 -24.864691 -23.105432 -485.62037 0 1101400 -485.62041 -485.62041 0.38473611 1.5877984 -0.031386937 -0.4022031 -485.62041 0 1101500 -485.62041 -485.62041 -0.17588261 -0.29405337 0.27473142 -0.50832587 -485.62041 0 1101600 -485.62041 -485.62041 0.0068859533 -0.040342303 -0.058258174 0.11925834 -485.62041 0 1101700 -485.62041 -485.62041 -0.0013982261 -0.0010636251 -0.0011189427 -0.0020121106 -485.62041 0 1101800 -485.62041 -485.62041 -2.0122374e-07 5.8256843e-08 -2.4396545e-07 -4.1796263e-07 -485.62041 0 1101900 -485.62041 -485.62041 -1.3290587e-08 -1.272278e-08 -1.5215103e-08 -1.1933879e-08 -485.62041 0 1101907 -485.62041 -485.62041 -5.9332534e-09 -6.1397395e-09 2.8751304e-09 -1.4535151e-08 -485.62041 0 Loop time of 13.7106 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.612641873 -485.620412092 -485.620412092 Force two-norm initial, final = 1.71044 1.32254e-11 Force max component initial, final = 1.56566 1.15539e-11 Final line search alpha, max atom move = 1 1.15539e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 85.77 Neigh | 0.63833 | 0.63833 | 0.63833 | 0.0 | 4.66 Comm | 0.40859 | 0.40859 | 0.40859 | 0.0 | 2.98 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.01 Other | | 0.9016 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1101907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101907 -485.41229 -485.41229 446.98643 -591.00419 -196.03899 2128.0025 -485.41229 0 1102000 -485.42099 -485.42099 29.765403 54.654104 -21.254274 55.89638 -485.42099 0 1102100 -485.42106 -485.42106 -2.3400677 -1.3845321 -6.4577222 0.82205103 -485.42106 0 1102200 -485.42106 -485.42106 -1.8792451 -1.3762752 -2.3492131 -1.9122469 -485.42106 0 1102300 -485.42106 -485.42106 -0.11482007 -0.2830593 -0.18162992 0.120229 -485.42106 0 1102400 -485.42106 -485.42106 0.11695652 0.09991099 0.26366394 -0.01270536 -485.42106 0 1102500 -485.42106 -485.42106 0.00052377384 -0.014581985 0.0037835212 0.012369785 -485.42106 0 1102600 -485.42106 -485.42106 0.0016089204 0.00266897 0.0016548826 0.00050290866 -485.42106 0 1102700 -485.42106 -485.42106 1.7388251e-06 2.000191e-06 1.5878462e-06 1.6284382e-06 -485.42106 0 1102800 -485.42106 -485.42106 -3.0451726e-08 2.0103475e-08 -1.5484601e-08 -9.5974051e-08 -485.42106 0 1102900 -485.42106 -485.42106 1.3832903e-09 -2.7383193e-08 9.3037836e-09 2.222928e-08 -485.42106 0 1103000 -485.42106 -485.42106 2.4986808e-09 3.3295088e-09 1.8909537e-09 2.2755798e-09 -485.42106 0 1103100 -485.42106 -485.42106 -1.8534508e-09 -1.1530995e-08 7.9772552e-09 -2.0066126e-09 -485.42106 0 1103187 -485.42106 -485.42106 -9.6228178e-11 1.0336643e-09 5.9207975e-10 -1.9144286e-09 -485.42106 0 Loop time of 24.8846 on 1 procs for 1280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.412290055 -485.421062175 -485.421062175 Force two-norm initial, final = 1.85091 3.44483e-12 Force max component initial, final = 1.69233 1.52217e-12 Final line search alpha, max atom move = 1 1.52217e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.305 | 22.305 | 22.305 | 0.0 | 89.63 Neigh | 0.61794 | 0.61794 | 0.61794 | 0.0 | 2.48 Comm | 0.50037 | 0.50037 | 0.50037 | 0.0 | 2.01 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.023142 | 0.023142 | 0.023142 | 0.0 | 0.09 Other | | 1.437 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1103187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103187 -485.21283 -485.21283 443.71769 -690.90265 -138.44486 2160.5006 -485.21283 0 1103200 -485.22012 -485.22012 125.2815 143.90051 -42.571219 274.51522 -485.22012 0 1103300 -485.22162 -485.22162 -6.1081907 -13.446713 6.9036495 -11.781509 -485.22162 0 1103400 -485.22163 -485.22163 -0.17472374 -0.013949294 0.17575076 -0.68597269 -485.22163 0 1103500 -485.22163 -485.22163 0.3458259 0.10703181 0.74638023 0.18406565 -485.22163 0 1103600 -485.22163 -485.22163 -0.040737334 -0.18185979 -0.2467594 0.30640719 -485.22163 0 1103700 -485.22163 -485.22163 0.017211117 -0.10523899 -0.3915962 0.54846854 -485.22163 0 1103800 -485.22163 -485.22163 -0.15185936 -0.23567465 -0.10376172 -0.11614173 -485.22163 0 1103900 -485.22163 -485.22163 0.0035163622 -0.07320267 -0.054653368 0.13840513 -485.22163 0 1103997 -485.22163 -485.22163 -0.00039749329 -0.0010318349 -0.00082662354 0.0006659786 -485.22163 0 Loop time of 15.9774 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.212829388 -485.221631129 -485.221631129 Force two-norm initial, final = 1.89406 4.12486e-06 Force max component initial, final = 1.71866 9.14048e-07 Final line search alpha, max atom move = 1 9.14048e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 86.92 Neigh | 0.70236 | 0.70236 | 0.70236 | 0.0 | 4.40 Comm | 0.46631 | 0.46631 | 0.46631 | 0.0 | 2.92 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.01 Other | | 0.9198 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1103997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103997 -485.28108 -485.28108 -133.12946 4.1603431 240.84783 -644.39654 -485.28108 0 1104000 -485.28136 -485.28136 -91.812391 441.20178 -712.69635 -3.9425965 -485.28136 0 1104100 -485.28186 -485.28186 -31.698207 -2.812959 -26.908526 -65.373137 -485.28186 0 1104200 -485.28186 -485.28186 1.1880456 1.2037749 0.24761916 2.1127428 -485.28186 0 1104300 -485.28186 -485.28186 -1.4547517 -0.68510432 -1.4907938 -2.1883569 -485.28186 0 1104400 -485.28186 -485.28186 0.021686906 0.013292289 0.13753879 -0.085770366 -485.28186 0 1104500 -485.28186 -485.28186 -0.056759732 -0.076748727 -0.034134164 -0.059396305 -485.28186 0 1104600 -485.28186 -485.28186 -0.000907317 -0.0026366829 0.0049457368 -0.005031005 -485.28186 0 1104700 -485.28186 -485.28186 0.0021014391 0.003573651 0.0016143751 0.0011162913 -485.28186 0 1104800 -485.28186 -485.28186 -3.0051955e-07 -3.4625449e-07 -4.8174961e-07 -7.3554541e-08 -485.28186 0 1104900 -485.28186 -485.28186 -8.5266454e-09 -2.8527804e-09 -7.3797502e-09 -1.5347406e-08 -485.28186 0 1105000 -485.28186 -485.28186 3.7979274e-09 5.3727903e-09 -4.6613956e-09 1.0682388e-08 -485.28186 0 1105011 -485.28186 -485.28186 1.1502476e-08 1.210533e-08 1.5966795e-08 6.435304e-09 -485.28186 0 Loop time of 19.763 on 1 procs for 1014 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.281081038 -485.281864568 -485.281864568 Force two-norm initial, final = 0.570776 1.70976e-11 Force max component initial, final = 0.512763 1.27032e-11 Final line search alpha, max atom move = 1 1.27032e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.597 | 17.597 | 17.597 | 0.0 | 89.04 Neigh | 0.54433 | 0.54433 | 0.54433 | 0.0 | 2.75 Comm | 0.45685 | 0.45685 | 0.45685 | 0.0 | 2.31 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.022694 | 0.022694 | 0.022694 | 0.0 | 0.11 Other | | 1.142 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1105011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105011 -485.08973 -485.08973 408.2754 -742.44322 -53.381886 2020.6513 -485.08973 0 1105100 -485.09721 -485.09721 17.223862 -17.386566 23.123428 45.934725 -485.09721 0 1105200 -485.0973 -485.0973 2.7869203 3.4232995 6.333249 -1.3957876 -485.0973 0 1105300 -485.0973 -485.0973 0.33235837 0.51704917 0.2235483 0.25647763 -485.0973 0 1105342 -485.0973 -485.0973 -0.0096176417 -0.0062167794 -0.015843149 -0.0067929968 -485.0973 0 Loop time of 6.96301 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.089731485 -485.09729944 -485.09729944 Force two-norm initial, final = 1.79137 1.77785e-05 Force max component initial, final = 1.60774 1.26081e-05 Final line search alpha, max atom move = 1 1.26081e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7696 | 5.7696 | 5.7696 | 0.0 | 82.86 Neigh | 0.63152 | 0.63152 | 0.63152 | 0.0 | 9.07 Comm | 0.24169 | 0.24169 | 0.24169 | 0.0 | 3.47 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.3194 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1105342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105342 -484.92197 -484.92197 379.32194 -700.77165 -27.184022 1865.9215 -484.92197 0 1105400 -484.92819 -484.92819 -1.3699543 -11.969093 10.927614 -3.0683842 -484.92819 0 1105500 -484.92831 -484.92831 -3.977039 -0.75112354 -3.4085888 -7.7714047 -484.92831 0 1105600 -484.92831 -484.92831 -1.5698926 -1.1485298 -1.5206209 -2.0405272 -484.92831 0 1105700 -484.92831 -484.92831 -2.4103324 -3.2775597 -2.1016958 -1.8517418 -484.92831 0 1105800 -484.92831 -484.92831 -0.147237 -0.054864222 0.048497779 -0.43534457 -484.92831 0 1105900 -484.92831 -484.92831 0.033572893 0.055590035 0.056089841 -0.010961197 -484.92831 0 1106000 -484.92831 -484.92831 0.012186694 0.081653739 0.05487032 -0.099963976 -484.92831 0 1106100 -484.92831 -484.92831 -0.037467419 -0.011616017 -0.051012336 -0.049773905 -484.92831 0 1106174 -484.92831 -484.92831 0.00089544897 -0.00091579982 0.0012806337 0.0023215131 -484.92831 0 Loop time of 16.3861 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.921966488 -484.928309415 -484.928309415 Force two-norm initial, final = 1.65761 2.35716e-06 Force max component initial, final = 1.48504 1.84737e-06 Final line search alpha, max atom move = 1 1.84737e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.366 | 14.366 | 14.366 | 0.0 | 87.67 Neigh | 0.55736 | 0.55736 | 0.55736 | 0.0 | 3.40 Comm | 0.34981 | 0.34981 | 0.34981 | 0.0 | 2.13 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.01 Other | | 1.11 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1106174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106174 -484.77586 -484.77586 332.48761 -633.72959 -11.915034 1643.1075 -484.77586 0 1106200 -484.78029 -484.78029 125.10628 24.702358 320.8747 29.741778 -484.78029 0 1106300 -484.78069 -484.78069 -5.6360802 -19.468121 -0.70664448 3.2665248 -484.78069 0 1106400 -484.7807 -484.7807 -0.40036583 0.31452249 -0.33957478 -1.1760452 -484.7807 0 1106500 -484.7807 -484.7807 0.0004929306 -0.018803498 -0.072052576 0.092334866 -484.7807 0 1106557 -484.7807 -484.7807 0.014725696 0.034416711 0.0018753412 0.007885035 -484.7807 0 Loop time of 7.86809 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.775861111 -484.780700477 -484.780700477 Force two-norm initial, final = 1.46353 5.43347e-05 Force max component initial, final = 1.30805 2.74101e-05 Final line search alpha, max atom move = 1 2.74101e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6153 | 6.6153 | 6.6153 | 0.0 | 84.08 Neigh | 0.49231 | 0.49231 | 0.49231 | 0.0 | 6.26 Comm | 0.25308 | 0.25308 | 0.25308 | 0.0 | 3.22 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.5064 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1106557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106557 -484.65514 -484.65514 264.09034 -544.86981 -7.6567944 1344.7976 -484.65514 0 1106600 -484.65827 -484.65827 19.972111 110.12376 1.605761 -51.813189 -484.65827 0 1106700 -484.65842 -484.65842 3.2244172 1.007005 5.0327317 3.6335147 -484.65842 0 1106800 -484.65843 -484.65843 3.2040407 6.1263555 2.2069675 1.278799 -484.65843 0 1106900 -484.65843 -484.65843 0.017677394 0.033134685 0.0056092068 0.014288289 -484.65843 0 1107000 -484.65843 -484.65843 0.00010246614 -0.00013850315 0.00013150187 0.00031439969 -484.65843 0 1107100 -484.65843 -484.65843 3.8564559e-07 1.7757496e-06 5.3275154e-06 -5.9463282e-06 -484.65843 0 1107200 -484.65843 -484.65843 1.1313573e-08 1.7291675e-08 1.0381516e-07 -8.7166111e-08 -484.65843 0 1107247 -484.65843 -484.65843 -7.2677673e-09 3.5943602e-10 -1.1268058e-08 -1.089468e-08 -484.65843 0 Loop time of 13.7734 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 = -484.655141651 -484.658425385 -484.658425385 Force two-norm initial, final = 1.20619 1.43312e-11 Force max component initial, final = 1.07082 8.97359e-12 Final line search alpha, max atom move = 1 8.97359e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.985 | 11.985 | 11.985 | 0.0 | 87.02 Neigh | 0.57756 | 0.57756 | 0.57756 | 0.0 | 4.19 Comm | 0.33493 | 0.33493 | 0.33493 | 0.0 | 2.43 Output | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.15 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.01 Other | | 0.8535 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1107247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107247 -484.56273 -484.56273 220.03454 -407.38391 2.5361382 1064.9514 -484.56273 0 1107300 -484.56465 -484.56465 -7.7837485 -0.62521797 -9.2878094 -13.438218 -484.56465 0 1107400 -484.5647 -484.5647 -4.0304804 -4.3211937 -9.7530929 1.9828453 -484.5647 0 1107500 -484.5647 -484.5647 -1.6238326 -1.8457494 -1.43713 -1.5886185 -484.5647 0 1107600 -484.5647 -484.5647 0.99550488 5.1877286 -0.939671 -1.2615429 -484.5647 0 1107700 -484.5647 -484.5647 0.10668348 0.19921085 -0.071508941 0.19234853 -484.5647 0 1107800 -484.5647 -484.5647 0.0055907938 0.0079760174 -0.00019262336 0.0089889874 -484.5647 0 1107900 -484.5647 -484.5647 0.0028543469 0.014299592 0.00037105462 -0.0061076064 -484.5647 0 1108000 -484.5647 -484.5647 -1.1900419e-05 -0.00012679227 0.00014106516 -4.9974142e-05 -484.5647 0 1108070 -484.5647 -484.5647 -4.42462e-06 1.4194421e-05 -2.6633996e-05 -8.3428524e-07 -484.5647 0 Loop time of 16.1201 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.562729203 -484.564702154 -484.564702154 Force two-norm initial, final = 0.946348 2.42054e-08 Force max component initial, final = 0.848153 2.12143e-08 Final line search alpha, max atom move = 1 2.12143e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.33 | 14.33 | 14.33 | 0.0 | 88.89 Neigh | 0.39254 | 0.39254 | 0.39254 | 0.0 | 2.44 Comm | 0.34745 | 0.34745 | 0.34745 | 0.0 | 2.16 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 1.048 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1108070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108070 -484.50051 -484.50051 134.85507 -295.03221 -7.3837028 706.98111 -484.50051 0 1108100 -484.50134 -484.50134 29.665608 1.2446482 58.621432 29.130744 -484.50134 0 1108200 -484.5014 -484.5014 -4.118377 -3.8538934 -5.4462745 -3.0549631 -484.5014 0 1108300 -484.5014 -484.5014 1.0138503 2.0156865 2.8422319 -1.8163674 -484.5014 0 1108400 -484.5014 -484.5014 0.15170428 0.43992338 0.23339459 -0.21820513 -484.5014 0 1108468 -484.5014 -484.5014 -0.0081643995 -0.015170106 0.0095799741 -0.018903067 -484.5014 0 Loop time of 8.04281 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.500505231 -484.501403464 -484.501403464 Force two-norm initial, final = 0.635987 4.52523e-05 Force max component initial, final = 0.563146 1.50566e-05 Final line search alpha, max atom move = 1 1.50566e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6764 | 6.6764 | 6.6764 | 0.0 | 83.01 Neigh | 0.44433 | 0.44433 | 0.44433 | 0.0 | 5.52 Comm | 0.30958 | 0.30958 | 0.30958 | 0.0 | 3.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.01 Other | | 0.6114 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1108468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108468 -484.46979 -484.46979 78.245598 -130.7518 -0.37105014 365.85965 -484.46979 0 1108500 -484.47001 -484.47001 -31.602937 -15.398667 -36.912965 -42.497179 -484.47001 0 1108600 -484.47003 -484.47003 -3.4748205 0.97697373 -4.7938921 -6.6075431 -484.47003 0 1108700 -484.47003 -484.47003 0.15726446 -0.039017846 0.48390584 0.026905386 -484.47003 0 1108800 -484.47003 -484.47003 0.0036262253 6.4962457e-05 0.0038048923 0.0070088211 -484.47003 0 1108900 -484.47003 -484.47003 -3.2329783e-05 -6.4061734e-05 -2.8485096e-05 -4.4425181e-06 -484.47003 0 1109000 -484.47003 -484.47003 1.8901063e-07 5.3387952e-08 -3.6522363e-07 8.7886756e-07 -484.47003 0 1109003 -484.47003 -484.47003 4.7414156e-08 1.7498627e-07 -1.9391384e-07 1.6117004e-07 -484.47003 0 Loop time of 10.4139 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.469786663 -484.470026137 -484.470026137 Force two-norm initial, final = 0.323011 2.75879e-10 Force max component initial, final = 0.291456 1.54485e-10 Final line search alpha, max atom move = 1 1.54485e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.205 | 9.205 | 9.205 | 0.0 | 88.39 Neigh | 0.19709 | 0.19709 | 0.19709 | 0.0 | 1.89 Comm | 0.24423 | 0.24423 | 0.24423 | 0.0 | 2.35 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.7661 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109003 -484.47066 -484.47066 18.714305 23.176876 11.262737 21.703302 -484.47066 0 1109100 -484.47068 -484.47068 2.0257032 0.87991466 4.8364688 0.36072631 -484.47068 0 1109200 -484.47068 -484.47068 -1.1968866 -2.2266882 -2.3095193 0.94554761 -484.47068 0 1109300 -484.47068 -484.47068 0.21659897 -0.26861285 0.24481437 0.67359537 -484.47068 0 1109400 -484.47068 -484.47068 -0.0098466829 0.039351374 0.015400937 -0.08429236 -484.47068 0 1109500 -484.47068 -484.47068 0.0023511592 0.016494671 -0.029470445 0.020029251 -484.47068 0 1109600 -484.47068 -484.47068 0.00035345799 0.00085007737 0.0003033812 -9.3084605e-05 -484.47068 0 1109653 -484.47068 -484.47068 1.2144144e-05 0.00014085128 3.8790993e-05 -0.00014320985 -484.47068 0 Loop time of 12.5317 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.470664282 -484.470684432 -484.470684432 Force two-norm initial, final = 0.0370067 3.45052e-07 Force max component initial, final = 0.0184645 1.14093e-07 Final line search alpha, max atom move = 1 1.14093e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.41 | 11.41 | 11.41 | 0.0 | 91.05 Neigh | 0.13589 | 0.13589 | 0.13589 | 0.0 | 1.08 Comm | 0.21135 | 0.21135 | 0.21135 | 0.0 | 1.69 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.14 Other | | 0.7566 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1109653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109653 -484.50324 -484.50324 -64.911829 153.31525 7.5959213 -355.64665 -484.50324 0 1109700 -484.50347 -484.50347 -11.566869 33.170123 -21.849489 -46.02124 -484.50347 0 1109800 -484.50349 -484.50349 0.86403951 1.1669729 -0.64495107 2.0700967 -484.50349 0 1109900 -484.50349 -484.50349 0.055503205 0.5216549 0.59384137 -0.94898666 -484.50349 0 1110000 -484.50349 -484.50349 0.37882738 0.40808753 0.062371646 0.66602296 -484.50349 0 1110100 -484.50349 -484.50349 0.8923443 1.9079133 0.30574542 0.46337416 -484.50349 0 1110200 -484.50349 -484.50349 -0.0017869539 0.0067014362 -0.00218227 -0.0098800278 -484.50349 0 1110300 -484.50349 -484.50349 -3.0786095e-05 -5.9095335e-05 2.9281119e-05 -6.254407e-05 -484.50349 0 1110363 -484.50349 -484.50349 2.3806449e-08 3.1383112e-08 -2.1236656e-07 2.524028e-07 -484.50349 0 Loop time of 13.8127 on 1 procs for 710 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 = -484.503240599 -484.503487219 -484.503487219 Force two-norm initial, final = 0.3223 2.81895e-09 Force max component initial, final = 0.283339 6.03064e-10 Final line search alpha, max atom move = 1 6.03064e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.519 | 12.519 | 12.519 | 0.0 | 90.63 Neigh | 0.17326 | 0.17326 | 0.17326 | 0.0 | 1.25 Comm | 0.31907 | 0.31907 | 0.31907 | 0.0 | 2.31 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.01 Other | | 0.7993 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110363 -484.56687 -484.56687 -133.53077 301.5044 -0.93557712 -701.16112 -484.56687 0 1110400 -484.5677 -484.5677 -35.339395 -2.6237618 -94.330328 -9.0640949 -484.5677 0 1110500 -484.56778 -484.56778 0.69046207 -10.313786 8.4863075 3.8988649 -484.56778 0 1110600 -484.56778 -484.56778 -0.11316285 0.6737187 0.54556796 -1.5587752 -484.56778 0 1110700 -484.56778 -484.56778 0.0084349366 0.10046625 -0.069762136 -0.0053993052 -484.56778 0 1110800 -484.56778 -484.56778 -0.0012289751 -0.0073312108 0.0044585902 -0.00081430487 -484.56778 0 1110900 -484.56778 -484.56778 -0.00059415668 0.0003891028 -0.0015323827 -0.00063919017 -484.56778 0 1110907 -484.56778 -484.56778 6.2428309e-05 0.00011624603 1.2121391e-06 6.9826754e-05 -484.56778 0 Loop time of 11.0525 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.566872322 -484.567777361 -484.567777361 Force two-norm initial, final = 0.633181 2.49495e-07 Force max component initial, final = 0.558578 9.25899e-08 Final line search alpha, max atom move = 1 9.25899e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4737 | 9.4737 | 9.4737 | 0.0 | 85.71 Neigh | 0.54598 | 0.54598 | 0.54598 | 0.0 | 4.94 Comm | 0.409 | 0.409 | 0.409 | 0.0 | 3.70 Output | 0.020729 | 0.020729 | 0.020729 | 0.0 | 0.19 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.20 Other | | 0.5815 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1110907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110907 -484.66043 -484.66043 -214.42601 392.17972 -6.15823 -1029.2995 -484.66043 0 1111000 -484.66234 -484.66234 -8.2467507 -33.412315 -14.819884 23.491946 -484.66234 0 1111100 -484.66238 -484.66238 -6.5320305 -12.52582 -3.215984 -3.854288 -484.66238 0 1111200 -484.66238 -484.66238 -0.15863169 -5.4749897 4.1869196 0.81217505 -484.66238 0 1111300 -484.66238 -484.66238 0.84728272 0.83377612 1.4884588 0.2196133 -484.66238 0 1111400 -484.66238 -484.66238 -0.00054639657 0.0012400712 -0.00095201564 -0.0019272452 -484.66238 0 1111500 -484.66238 -484.66238 0.001012647 0.0017848646 0.00064100161 0.00061207488 -484.66238 0 1111600 -484.66238 -484.66238 -9.3942209e-05 2.9579e-05 -0.00019874334 -0.00011266228 -484.66238 0 1111700 -484.66238 -484.66238 -1.0683926e-08 -7.4141703e-08 8.4250088e-08 -4.2160163e-08 -484.66238 0 1111800 -484.66238 -484.66238 3.8990334e-08 7.8540695e-08 3.7585632e-08 8.4467361e-10 -484.66238 0 1111854 -484.66238 -484.66238 -6.5916054e-09 -2.065744e-08 2.4667685e-10 6.3594703e-10 -484.66238 0 Loop time of 19.0465 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.66043226 -484.662383418 -484.662383418 Force two-norm initial, final = 0.914541 1.73572e-11 Force max component initial, final = 0.819904 1.64505e-11 Final line search alpha, max atom move = 1 1.64505e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.535 | 16.535 | 16.535 | 0.0 | 86.81 Neigh | 0.86528 | 0.86528 | 0.86528 | 0.0 | 4.54 Comm | 0.51196 | 0.51196 | 0.51196 | 0.0 | 2.69 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.12 Other | | 1.112 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1111854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111854 -484.78206 -484.78206 -273.25961 499.63106 -0.94145824 -1318.4684 -484.78206 0 1111900 -484.7851 -484.7851 -3.8844974 41.595553 -5.6394905 -47.609555 -484.7851 0 1112000 -484.78531 -484.78531 -4.5972111 6.3280989 -7.2231865 -12.896546 -484.78531 0 1112100 -484.78532 -484.78532 2.449628 2.4817836 -1.8154909 6.6825914 -484.78532 0 1112200 -484.78532 -484.78532 0.074350227 0.1982424 0.2404364 -0.21562812 -484.78532 0 1112300 -484.78532 -484.78532 0.007550574 -0.012064047 -0.027046934 0.061762703 -484.78532 0 1112400 -484.78532 -484.78532 0.00014047156 -0.00030369358 0.0003488764 0.00037623188 -484.78532 0 1112500 -484.78532 -484.78532 2.3551364e-06 3.1169457e-05 -1.8417126e-05 -5.686922e-06 -484.78532 0 1112600 -484.78532 -484.78532 -4.9203518e-08 -3.3730043e-08 -7.4766492e-08 -3.9114018e-08 -484.78532 0 1112700 -484.78532 -484.78532 -3.6007111e-09 9.6741317e-09 -1.1894039e-08 -8.5822262e-09 -484.78532 0 1112764 -484.78532 -484.78532 3.3073629e-09 -5.7445231e-09 3.4837397e-09 1.2182872e-08 -484.78532 0 Loop time of 18.0857 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.782062338 -484.785317632 -484.785317632 Force two-norm initial, final = 1.17093 1.16306e-11 Force max component initial, final = 1.05008 9.70371e-12 Final line search alpha, max atom move = 1 9.70371e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 87.68 Neigh | 0.59602 | 0.59602 | 0.59602 | 0.0 | 3.30 Comm | 0.60443 | 0.60443 | 0.60443 | 0.0 | 3.34 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.01 Other | | 1.026 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1112764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112764 -484.92883 -484.92883 -323.93531 598.80903 3.3726082 -1573.9876 -484.92883 0 1112800 -484.93312 -484.93312 92.535421 -52.475083 195.64047 134.44088 -484.93312 0 1112900 -484.93354 -484.93354 -3.8167979 -31.397113 4.9919639 14.954755 -484.93354 0 1113000 -484.93355 -484.93355 -4.6179912 -8.8555935 -3.3469383 -1.6514416 -484.93355 0 1113100 -484.93355 -484.93355 -0.14456805 -0.12273093 -0.11601717 -0.19495605 -484.93355 0 1113169 -484.93355 -484.93355 -0.00095251774 -0.00063864552 -0.00051750458 -0.0017014031 -484.93355 0 Loop time of 8.50438 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.928827103 -484.933552713 -484.933552713 Force two-norm initial, final = 1.39844 2.17862e-06 Force max component initial, final = 1.25333 1.35494e-06 Final line search alpha, max atom move = 1 1.35494e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0164 | 7.0164 | 7.0164 | 0.0 | 82.50 Neigh | 0.72304 | 0.72304 | 0.72304 | 0.0 | 8.50 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 2.68 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.5359 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1113169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113169 -485.09692 -485.09692 -365.43523 650.12191 29.909283 -1776.3369 -485.09692 0 1113200 -485.10231 -485.10231 36.35868 -13.793407 -109.22506 232.0945 -485.10231 0 1113300 -485.103 -485.103 1.0819819 15.672892 -1.2109659 -11.21598 -485.103 0 1113400 -485.10305 -485.10305 -2.1227646 -4.3278836 0.19892813 -2.2393384 -485.10305 0 1113500 -485.10305 -485.10305 -0.62258513 -1.0359252 -0.16326013 -0.66857006 -485.10305 0 1113600 -485.10305 -485.10305 -0.095640648 -0.16684869 -0.1635483 0.043475047 -485.10305 0 1113700 -485.10305 -485.10305 -0.092132363 -0.21848248 -0.027919582 -0.029995027 -485.10305 0 1113800 -485.10305 -485.10305 -0.0021254072 0.0015384052 -0.0037329332 -0.0041816937 -485.10305 0 1113900 -485.10305 -485.10305 -0.00011793915 -0.00013255846 -0.00010858206 -0.00011267693 -485.10305 0 1114000 -485.10305 -485.10305 3.6629464e-08 -1.9643409e-07 2.3175152e-07 7.4570955e-08 -485.10305 0 1114019 -485.10305 -485.10305 -6.5096518e-08 -2.3832632e-08 7.7282924e-09 -1.7918522e-07 -485.10305 0 Loop time of 17.114 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.096922265 -485.103054157 -485.103054157 Force two-norm initial, final = 1.57158 1.79908e-10 Force max component initial, final = 1.41411 1.42666e-10 Final line search alpha, max atom move = 1 1.42666e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.066 | 15.066 | 15.066 | 0.0 | 88.03 Neigh | 0.72025 | 0.72025 | 0.72025 | 0.0 | 4.21 Comm | 0.39011 | 0.39011 | 0.39011 | 0.0 | 2.28 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.018239 | 0.018239 | 0.018239 | 0.0 | 0.11 Other | | 0.919 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 96 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 : 1114019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114019 -485.28096 -485.28096 -382.87503 688.04695 54.175377 -1890.8474 -485.28096 0 1114100 -485.28795 -485.28795 -58.089601 12.634056 -89.281403 -97.621456 -485.28795 0 1114200 -485.28814 -485.28814 -17.058096 -13.998444 -13.691316 -23.484527 -485.28814 0 1114300 -485.28815 -485.28815 6.6368131 4.1620451 9.2409281 6.5074662 -485.28815 0 1114400 -485.28815 -485.28815 0.00032505325 0.022218637 0.11079826 -0.13204173 -485.28815 0 1114483 -485.28815 -485.28815 0.019711918 0.019004491 0.015331831 0.024799433 -485.28815 0 Loop time of 9.72558 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.28096157 -485.288146047 -485.288146047 Force two-norm initial, final = 1.67375 2.78336e-05 Force max component initial, final = 1.50487 1.97404e-05 Final line search alpha, max atom move = 1 1.97404e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7354 | 7.7354 | 7.7354 | 0.0 | 79.54 Neigh | 0.86377 | 0.86377 | 0.86377 | 0.0 | 8.88 Comm | 0.4543 | 0.4543 | 0.4543 | 0.0 | 4.67 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.6709 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 96 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 : 1114483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114483 -485.47295 -485.47295 -402.89102 641.08287 88.386885 -1938.1428 -485.47295 0 1114500 -485.47923 -485.47923 169.35306 219.00382 419.80833 -130.75296 -485.47923 0 1114600 -485.48065 -485.48065 -23.333954 -25.347391 -4.4614047 -40.193067 -485.48065 0 1114700 -485.48069 -485.48069 -5.483918 -10.617514 -7.6704475 1.8362079 -485.48069 0 1114800 -485.48069 -485.48069 2.7119254 -0.47382265 4.2682687 4.3413302 -485.48069 0 1114900 -485.48069 -485.48069 -0.68119009 -0.87875949 -0.6014771 -0.56333368 -485.48069 0 1115000 -485.48069 -485.48069 0.00075586646 0.13272736 0.030556322 -0.16101609 -485.48069 0 1115100 -485.48069 -485.48069 -0.065158519 -0.064373343 -0.10956459 -0.02153763 -485.48069 0 1115200 -485.48069 -485.48069 6.9171261e-05 -1.3164223e-05 0.00015475159 6.592642e-05 -485.48069 0 1115300 -485.48069 -485.48069 4.1495479e-08 1.3590422e-07 9.3503016e-08 -1.049208e-07 -485.48069 0 1115400 -485.48069 -485.48069 -2.2548449e-09 -2.6485093e-09 -3.2761399e-09 -8.3988554e-10 -485.48069 0 1115462 -485.48069 -485.48069 -1.3873752e-08 -4.0387475e-08 -2.0324531e-08 1.909075e-08 -485.48069 0 Loop time of 19.7958 on 1 procs for 979 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.472954696 -485.480689416 -485.480689416 Force two-norm initial, final = 1.7013 4.09446e-11 Force max component initial, final = 1.54208 3.2117e-11 Final line search alpha, max atom move = 1 3.2117e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.301 | 17.301 | 17.301 | 0.0 | 87.40 Neigh | 0.8705 | 0.8705 | 0.8705 | 0.0 | 4.40 Comm | 0.40191 | 0.40191 | 0.40191 | 0.0 | 2.03 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0021431 | 0.0021431 | 0.0021431 | 0.0 | 0.01 Other | | 1.219 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 114 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 : 1115462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115462 -485.66298 -485.66298 -397.83938 549.3846 135.6798 -1878.5825 -485.66298 0 1115500 -485.66984 -485.66984 -16.290138 138.74983 4.2824485 -191.9027 -485.66984 0 1115600 -485.67046 -485.67046 8.7660885 20.14501 9.9203345 -3.7670784 -485.67046 0 1115700 -485.67049 -485.67049 -2.945626 -2.9160695 -0.25554335 -5.6652652 -485.67049 0 1115800 -485.67049 -485.67049 0.93589538 -0.021552469 3.7106833 -0.88144466 -485.67049 0 1115900 -485.67049 -485.67049 -0.010504791 0.08115207 -0.20976251 0.097096067 -485.67049 0 1115963 -485.67049 -485.67049 0.073236066 0.10630007 0.052138964 0.061269165 -485.67049 0 Loop time of 10.5757 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 = -485.662978355 -485.67049184 -485.67049184 Force two-norm initial, final = 1.63652 0.000106182 Force max component initial, final = 1.49427 8.45109e-05 Final line search alpha, max atom move = 1 8.45109e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7548 | 8.7548 | 8.7548 | 0.0 | 82.78 Neigh | 0.97043 | 0.97043 | 0.97043 | 0.0 | 9.18 Comm | 0.35969 | 0.35969 | 0.35969 | 0.0 | 3.40 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.01744 | 0.01744 | 0.01744 | 0.0 | 0.16 Other | | 0.4731 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 114 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 : 1115963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115963 -485.83998 -485.83998 -376.14256 426.75805 184.39163 -1739.5774 -485.83998 0 1116000 -485.84599 -485.84599 -33.192648 96.298938 -115.5495 -80.327382 -485.84599 0 1116100 -485.84647 -485.84647 4.0149273 11.187104 6.1093279 -5.2516505 -485.84647 0 1116200 -485.84647 -485.84647 1.6007601 6.238853 4.1173124 -5.553885 -485.84647 0 1116300 -485.84647 -485.84647 0.0021014062 0.0064313733 0.024108117 -0.024235271 -485.84647 0 1116400 -485.84647 -485.84647 -0.000649027 -0.0013068666 -0.001416808 0.0007765936 -485.84647 0 1116500 -485.84647 -485.84647 -7.8418652e-06 -7.5044355e-05 -5.5785163e-05 0.00010730392 -485.84647 0 1116508 -485.84647 -485.84647 -1.082359e-05 -1.4180203e-06 -9.7241715e-05 6.6188967e-05 -485.84647 0 Loop time of 11.146 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.839984368 -485.846468269 -485.846468269 Force two-norm initial, final = 1.50263 1.15619e-07 Force max component initial, final = 1.38333 7.73099e-08 Final line search alpha, max atom move = 1 7.73099e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6071 | 9.6071 | 9.6071 | 0.0 | 86.19 Neigh | 0.64011 | 0.64011 | 0.64011 | 0.0 | 5.74 Comm | 0.23029 | 0.23029 | 0.23029 | 0.0 | 2.07 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.01 Other | | 0.6671 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1116508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116508 -485.99157 -485.99157 -314.36019 263.34745 257.598 -1464.026 -485.99157 0 1116600 -485.99619 -485.99619 -7.5918509 -41.383245 -73.7451 92.352792 -485.99619 0 1116700 -485.99626 -485.99626 1.7118539 1.8968913 1.7625773 1.4760932 -485.99626 0 1116800 -485.99627 -485.99627 -3.613874 -5.0455647 -4.0782447 -1.7178127 -485.99627 0 1116900 -485.99627 -485.99627 -0.054650922 0.049027339 -0.22958865 0.016608549 -485.99627 0 1117000 -485.99627 -485.99627 -0.00077730484 0.005571703 0.00086174587 -0.0087653634 -485.99627 0 1117100 -485.99627 -485.99627 -0.0014207239 -0.0019324889 -0.0059801121 0.0036504294 -485.99627 0 1117200 -485.99627 -485.99627 8.7744951e-06 2.6471043e-05 6.2593832e-06 -6.406941e-06 -485.99627 0 1117300 -485.99627 -485.99627 1.3009125e-07 -8.9640218e-08 4.7110733e-07 8.806646e-09 -485.99627 0 1117400 -485.99627 -485.99627 2.9071265e-09 4.2755788e-09 2.8790948e-09 1.566706e-09 -485.99627 0 1117424 -485.99627 -485.99627 2.7155742e-09 2.5528793e-10 4.0090791e-09 3.8823554e-09 -485.99627 0 Loop time of 18.2128 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.991567638 -485.996265599 -485.996265599 Force two-norm initial, final = 1.26132 6.50406e-12 Force max component initial, final = 1.16393 3.18656e-12 Final line search alpha, max atom move = 1 3.18656e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 88.00 Neigh | 0.59892 | 0.59892 | 0.59892 | 0.0 | 3.29 Comm | 0.61803 | 0.61803 | 0.61803 | 0.0 | 3.39 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.03882 | 0.03882 | 0.03882 | 0.0 | 0.21 Other | | 0.9285 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1117424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117424 -486.10608 -486.10608 -238.89881 23.498751 343.05799 -1083.2532 -486.10608 0 1117500 -486.10869 -486.10869 14.100794 29.023547 -3.9790352 17.257869 -486.10869 0 1117600 -486.10873 -486.10873 4.2060655 0.053366494 6.8150097 5.7498204 -486.10873 0 1117700 -486.10874 -486.10874 0.85766877 -0.072432862 0.9970314 1.6484078 -486.10874 0 1117800 -486.10874 -486.10874 0.012079051 -0.023904159 -0.023989048 0.084130359 -486.10874 0 1117900 -486.10874 -486.10874 3.8292535e-05 2.9099322e-05 6.6333501e-05 1.9444782e-05 -486.10874 0 1118000 -486.10874 -486.10874 4.8885612e-08 1.0331952e-07 1.1711609e-07 -7.3778768e-08 -486.10874 0 1118100 -486.10874 -486.10874 -4.7818741e-08 -7.6734595e-08 2.8226627e-09 -6.954429e-08 -486.10874 0 1118119 -486.10874 -486.10874 9.6360206e-09 1.6471422e-08 8.6190349e-09 3.817605e-09 -486.10874 0 Loop time of 14.0003 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106075354 -486.108735177 -486.108735177 Force two-norm initial, final = 0.949673 1.67901e-11 Force max component initial, final = 0.86104 1.30901e-11 Final line search alpha, max atom move = 1 1.30901e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.953 | 11.953 | 11.953 | 0.0 | 85.38 Neigh | 0.78812 | 0.78812 | 0.78812 | 0.0 | 5.63 Comm | 0.30263 | 0.30263 | 0.30263 | 0.0 | 2.16 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.9549 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1118119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118119 -486.17509 -486.17509 -135.38676 -170.01368 408.13779 -644.28438 -486.17509 0 1118200 -486.17607 -486.17607 -17.52128 -6.9613843 -56.695655 11.093199 -486.17607 0 1118300 -486.17609 -486.17609 -6.9101043 -4.1176183 -5.427348 -11.185346 -486.17609 0 1118400 -486.17609 -486.17609 1.977507 -0.058004668 3.5921509 2.3983746 -486.17609 0 1118500 -486.17609 -486.17609 -0.036243335 -0.0081478482 -0.20751859 0.10693644 -486.17609 0 1118600 -486.17609 -486.17609 0.0001132431 -0.00068198295 0.0050526458 -0.0040309336 -486.17609 0 1118671 -486.17609 -486.17609 0.0011284866 -0.0024558979 0.00070263495 0.0051387227 -486.17609 0 Loop time of 11.1673 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.175088756 -486.176088277 -486.176088277 Force two-norm initial, final = 0.645973 4.836e-06 Force max component initial, final = 0.512046 4.08437e-06 Final line search alpha, max atom move = 1 4.08437e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8899 | 9.8899 | 9.8899 | 0.0 | 88.56 Neigh | 0.45585 | 0.45585 | 0.45585 | 0.0 | 4.08 Comm | 0.31941 | 0.31941 | 0.31941 | 0.0 | 2.86 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.5007 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1118671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118671 -486.19595 -486.19595 -60.004741 -427.42325 455.29171 -207.88268 -486.19595 0 1118700 -486.19611 -486.19611 67.86738 77.762032 66.113856 59.726252 -486.19611 0 1118800 -486.19613 -486.19613 -1.5907389 1.6008794 -4.1838002 -2.1892959 -486.19613 0 1118900 -486.19613 -486.19613 0.51694162 -0.21278638 -0.99626014 2.7598714 -486.19613 0 1119000 -486.19613 -486.19613 -0.091317053 -0.0094777608 -0.017390985 -0.24708241 -486.19613 0 1119100 -486.19613 -486.19613 0.00014743638 0.00010310209 0.00018132267 0.00015788437 -486.19613 0 1119200 -486.19613 -486.19613 4.1890824e-06 3.2919637e-06 3.3846807e-06 5.8906027e-06 -486.19613 0 1119300 -486.19613 -486.19613 9.12583e-08 -3.5380513e-08 2.011815e-07 1.0797392e-07 -486.19613 0 1119313 -486.19613 -486.19613 -4.3320871e-09 1.434891e-08 5.4196224e-08 -8.1541395e-08 -486.19613 0 Loop time of 12.4597 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 = -486.195945659 -486.196126583 -486.196126583 Force two-norm initial, final = 0.526694 7.95858e-11 Force max component initial, final = 0.361814 6.48009e-11 Final line search alpha, max atom move = 1 6.48009e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.402 | 11.402 | 11.402 | 0.0 | 91.51 Neigh | 0.15784 | 0.15784 | 0.15784 | 0.0 | 1.27 Comm | 0.23527 | 0.23527 | 0.23527 | 0.0 | 1.89 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.6632 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1119313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119313 -486.17152 -486.17152 43.930211 -624.9832 523.77881 232.99502 -486.17152 0 1119400 -486.1718 -486.1718 -11.793103 -14.600381 -23.942464 3.163536 -486.1718 0 1119500 -486.1718 -486.1718 0.96807852 0.18627081 1.9578047 0.76016001 -486.1718 0 1119600 -486.1718 -486.1718 0.085804525 0.21406339 0.11597605 -0.07262586 -486.1718 0 1119700 -486.1718 -486.1718 -0.0044704677 -0.033606532 0.023961216 -0.0037660875 -486.1718 0 1119800 -486.1718 -486.1718 -1.0834893e-06 -1.0824976e-06 -9.9961031e-07 -1.1683599e-06 -486.1718 0 1119803 -486.1718 -486.1718 1.3403154e-06 9.0870333e-06 -5.6690666e-06 6.0297955e-07 -486.1718 0 Loop time of 9.66848 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.17152269 -486.171798222 -486.171798222 Force two-norm initial, final = 0.678037 8.60737e-09 Force max component initial, final = 0.496648 7.22315e-09 Final line search alpha, max atom move = 1 7.22315e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4806 | 8.4806 | 8.4806 | 0.0 | 87.71 Neigh | 0.27526 | 0.27526 | 0.27526 | 0.0 | 2.85 Comm | 0.2654 | 0.2654 | 0.2654 | 0.0 | 2.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.01 Other | | 0.6459 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1119803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119803 -486.11009 -486.11009 133.22954 -774.1552 563.05551 610.78831 -486.11009 0 1119900 -486.11107 -486.11107 2.8111556 2.0878701 7.9003229 -1.5547261 -486.11107 0 1120000 -486.11107 -486.11107 -0.71790069 -4.8104294 0.32529047 2.3314369 -486.11107 0 1120100 -486.11107 -486.11107 0.033354096 0.90165663 -0.19253487 -0.60905947 -486.11107 0 1120200 -486.11107 -486.11107 -0.05121618 -0.021197722 -0.53845511 0.4060043 -486.11107 0 1120300 -486.11107 -486.11107 -0.010846526 -0.058539279 -0.0039105818 0.029910284 -486.11107 0 1120400 -486.11107 -486.11107 -0.00077773523 0.0029062402 -0.0020975202 -0.0031419257 -486.11107 0 1120500 -486.11107 -486.11107 -4.8444615e-05 -7.5680024e-05 1.5936458e-06 -7.1247466e-05 -486.11107 0 1120546 -486.11107 -486.11107 6.5547362e-07 3.1381476e-06 2.182932e-05 -2.3001046e-05 -486.11107 0 Loop time of 14.808 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 = -486.11008582 -486.111073337 -486.111073337 Force two-norm initial, final = 0.917891 2.55187e-08 Force max component initial, final = 0.615204 1.82769e-08 Final line search alpha, max atom move = 1 1.82769e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.963 | 12.963 | 12.963 | 0.0 | 87.54 Neigh | 0.45918 | 0.45918 | 0.45918 | 0.0 | 3.10 Comm | 0.41855 | 0.41855 | 0.41855 | 0.0 | 2.83 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.022 | 0.022 | 0.022 | 0.0 | 0.15 Other | | 0.945 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120546 -486.02291 -486.02291 193.64084 -859.47569 551.00857 889.38963 -486.02291 0 1120600 -486.02469 -486.02469 12.453465 25.136595 0.061646773 12.162152 -486.02469 0 1120700 -486.02473 -486.02473 -0.66842897 0.52577269 -1.4522045 -1.0788551 -486.02473 0 1120800 -486.02473 -486.02473 -1.1577572 -1.5829222 -0.6912789 -1.1990705 -486.02473 0 1120900 -486.02473 -486.02473 -0.22262845 -0.21575133 -0.18724447 -0.26488954 -486.02473 0 1121000 -486.02473 -486.02473 -0.073569914 -0.15021241 -0.17719482 0.1066975 -486.02473 0 1121015 -486.02473 -486.02473 -0.1246317 -0.10610309 -0.17653074 -0.091261269 -486.02473 0 Loop time of 9.44491 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.022906916 -486.024728931 -486.024728931 Force two-norm initial, final = 1.10177 0.000179563 Force max component initial, final = 0.706832 0.000140279 Final line search alpha, max atom move = 1 0.000140279 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2621 | 8.2621 | 8.2621 | 0.0 | 87.48 Neigh | 0.359 | 0.359 | 0.359 | 0.0 | 3.80 Comm | 0.19239 | 0.19239 | 0.19239 | 0.0 | 2.04 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.6302 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1121015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121015 -485.92226 -485.92226 213.10353 -887.50991 515.31213 1011.5084 -485.92226 0 1121100 -485.92454 -485.92454 8.750381 31.821217 -25.627621 20.057546 -485.92454 0 1121200 -485.92457 -485.92457 1.0679747 -2.4220147 0.41913242 5.2068063 -485.92457 0 1121300 -485.92457 -485.92457 1.135807 1.4612583 1.3627428 0.58341982 -485.92457 0 1121400 -485.92457 -485.92457 -1.3754903 -0.58850172 -0.75877609 -2.7791932 -485.92457 0 1121500 -485.92457 -485.92457 -0.014915179 -0.031584587 0.0026950553 -0.015856006 -485.92457 0 1121600 -485.92457 -485.92457 -2.8339518e-05 -4.6568975e-05 -3.9614093e-05 1.1645147e-06 -485.92457 0 1121700 -485.92457 -485.92457 -1.2457752e-06 -3.1555575e-07 -2.1133211e-06 -1.3084488e-06 -485.92457 0 1121800 -485.92457 -485.92457 -1.9654745e-08 1.9380088e-08 -3.5971862e-09 -7.4747138e-08 -485.92457 0 1121851 -485.92457 -485.92457 -1.9652204e-08 -9.8544736e-10 -4.115759e-08 -1.6813573e-08 -485.92457 0 Loop time of 16.8561 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.922262854 -485.924571644 -485.924571644 Force two-norm initial, final = 1.17737 4.22219e-11 Force max component initial, final = 0.803975 3.27104e-11 Final line search alpha, max atom move = 1 3.27104e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.495 | 14.495 | 14.495 | 0.0 | 85.99 Neigh | 0.7786 | 0.7786 | 0.7786 | 0.0 | 4.62 Comm | 0.50369 | 0.50369 | 0.50369 | 0.0 | 2.99 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.01 Other | | 1.076 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1121851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121851 -485.8194 -485.8194 233.14873 -832.77826 468.04519 1064.1793 -485.8194 0 1121900 -485.82174 -485.82174 -29.312622 -67.006874 1.6719524 -22.602946 -485.82174 0 1122000 -485.82181 -485.82181 -0.36686553 -0.40041633 -0.54892118 -0.15125909 -485.82181 0 1122100 -485.82181 -485.82181 -0.47478881 0.13429813 -1.0057094 -0.55295517 -485.82181 0 1122200 -485.82181 -485.82181 -0.0053189275 0.0012540745 -0.0099652301 -0.0072456268 -485.82181 0 1122231 -485.82181 -485.82181 0.035512086 0.015872337 0.063692445 0.026971476 -485.82181 0 Loop time of 7.73775 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.819403454 -485.821812115 -485.821812115 Force two-norm initial, final = 1.17088 5.67684e-05 Force max component initial, final = 0.845945 5.06287e-05 Final line search alpha, max atom move = 1 5.06287e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7312 | 6.7312 | 6.7312 | 0.0 | 86.99 Neigh | 0.36709 | 0.36709 | 0.36709 | 0.0 | 4.74 Comm | 0.067566 | 0.067566 | 0.067566 | 0.0 | 0.87 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.01 Other | | 0.5708 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1122231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122231 -485.72369 -485.72369 208.38979 -748.63378 395.61 978.19314 -485.72369 0 1122300 -485.72569 -485.72569 -21.209636 -21.900146 -39.762265 -1.9664973 -485.72569 0 1122400 -485.72572 -485.72572 0.60795625 3.977574 -2.8266595 0.67295433 -485.72572 0 1122500 -485.72572 -485.72572 -0.5686075 -1.0250861 0.087717853 -0.76845423 -485.72572 0 1122600 -485.72572 -485.72572 -0.019854641 -0.01936537 -0.02111083 -0.019087722 -485.72572 0 1122700 -485.72572 -485.72572 -8.7746942e-05 0.0017657511 -0.0018236734 -0.0002053186 -485.72572 0 1122800 -485.72572 -485.72572 -1.5722034e-05 -1.2714719e-05 -6.5789268e-06 -2.7872457e-05 -485.72572 0 1122900 -485.72572 -485.72572 -1.5851913e-08 -8.6619472e-08 -5.4167912e-09 4.4480524e-08 -485.72572 0 1122920 -485.72572 -485.72572 -3.998062e-08 -4.7318901e-08 -4.4541934e-08 -2.8081023e-08 -485.72572 0 Loop time of 13.6882 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.72368612 -485.725724776 -485.725724776 Force two-norm initial, final = 1.06114 6.01237e-11 Force max component initial, final = 0.7777 3.76348e-11 Final line search alpha, max atom move = 1 3.76348e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 87.13 Neigh | 0.43213 | 0.43213 | 0.43213 | 0.0 | 3.16 Comm | 0.41894 | 0.41894 | 0.41894 | 0.0 | 3.06 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.062493 | 0.062493 | 0.062493 | 0.0 | 0.46 Other | | 0.8472 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1122920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122920 -485.64236 -485.64236 182.90394 -612.14624 311.1917 849.66637 -485.64236 0 1123000 -485.64381 -485.64381 -22.091231 -9.577716 -30.844335 -25.851642 -485.64381 0 1123100 -485.64383 -485.64383 -8.4663148 -1.3196208 -14.078559 -10.000764 -485.64383 0 1123200 -485.64383 -485.64383 -0.54982315 0.18446821 -0.4543452 -1.3795925 -485.64383 0 1123300 -485.64383 -485.64383 -0.00021125862 -0.26756216 0.090289866 0.17663852 -485.64383 0 1123400 -485.64383 -485.64383 -0.00049740475 -0.0006530591 -0.00072255682 -0.00011659834 -485.64383 0 1123500 -485.64383 -485.64383 1.8607577e-07 2.0783322e-07 1.80828e-07 1.6956608e-07 -485.64383 0 1123600 -485.64383 -485.64383 -1.8521036e-08 -4.5028579e-08 -8.073106e-09 -2.4614237e-09 -485.64383 0 1123641 -485.64383 -485.64383 -1.0220803e-08 -7.9640166e-09 -1.1021086e-08 -1.1677306e-08 -485.64383 0 Loop time of 14.4371 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.642355742 -485.643833861 -485.643833861 Force two-norm initial, final = 0.896533 1.53059e-11 Force max component initial, final = 0.675603 9.28429e-12 Final line search alpha, max atom move = 1 9.28429e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 88.22 Neigh | 0.46825 | 0.46825 | 0.46825 | 0.0 | 3.24 Comm | 0.52547 | 0.52547 | 0.52547 | 0.0 | 3.64 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.7045 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1123641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123641 -485.58091 -485.58091 128.09002 -463.53539 221.95197 625.85348 -485.58091 0 1123700 -485.58173 -485.58173 9.6235063 0.086317976 19.016406 9.7677947 -485.58173 0 1123800 -485.58174 -485.58174 -3.1078143 -5.666868 -2.8213905 -0.83518435 -485.58174 0 1123892 -485.58174 -485.58174 0.017971177 -0.03206078 0.054781887 0.031192424 -485.58174 0 Loop time of 5.05158 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.580911997 -485.581744185 -485.581744185 Force two-norm initial, final = 0.665357 6.17322e-05 Force max component initial, final = 0.497699 4.35645e-05 Final line search alpha, max atom move = 1 4.35645e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2915 | 4.2915 | 4.2915 | 0.0 | 84.95 Neigh | 0.22215 | 0.22215 | 0.22215 | 0.0 | 4.40 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 3.11 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.020983 | 0.020983 | 0.020983 | 0.0 | 0.42 Other | | 0.3595 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1123892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123892 -485.54305 -485.54305 100.63213 -254.65503 148.69393 407.85748 -485.54305 0 1123900 -485.54331 -485.54331 -58.419753 -69.071831 -43.903825 -62.283603 -485.54331 0 1124000 -485.54339 -485.54339 -0.68280247 2.0234053 -0.79244625 -3.2793665 -485.54339 0 1124100 -485.54339 -485.54339 -0.6151635 -2.6452121 0.86233212 -0.062610522 -485.54339 0 1124200 -485.54339 -485.54339 -0.11047708 -0.31626171 -0.038353594 0.023184055 -485.54339 0 1124300 -485.54339 -485.54339 -0.01003381 -0.031882452 -0.023902355 0.025683376 -485.54339 0 1124400 -485.54339 -485.54339 0.00027056689 4.6503894e-05 -0.00033001208 0.0010952089 -485.54339 0 1124500 -485.54339 -485.54339 5.5518948e-05 6.6104854e-05 4.7795995e-05 5.2655994e-05 -485.54339 0 1124600 -485.54339 -485.54339 -1.017647e-07 -1.2723602e-07 -1.7143013e-07 -6.6279612e-09 -485.54339 0 1124700 -485.54339 -485.54339 8.1302808e-09 1.3211927e-08 5.7750923e-09 5.4038235e-09 -485.54339 0 1124765 -485.54339 -485.54339 1.3532032e-08 1.6752992e-08 8.2802237e-09 1.556288e-08 -485.54339 0 Loop time of 16.933 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.543054638 -485.543390564 -485.543390564 Force two-norm initial, final = 0.413885 2.32338e-11 Force max component initial, final = 0.324369 1.33256e-11 Final line search alpha, max atom move = 1 1.33256e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 90.31 Neigh | 0.21937 | 0.21937 | 0.21937 | 0.0 | 1.30 Comm | 0.29542 | 0.29542 | 0.29542 | 0.0 | 1.74 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.12 Modify | 0.042764 | 0.042764 | 0.042764 | 0.0 | 0.25 Other | | 1.063 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1124765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124765 -485.53064 -485.53064 40.885047 -72.736785 59.13414 136.25779 -485.53064 0 1124800 -485.53068 -485.53068 -1.5405226 -1.9226554 -1.7612741 -0.93763828 -485.53068 0 1124900 -485.53069 -485.53069 -0.37338589 -0.25194498 0.47246127 -1.340674 -485.53069 0 1125000 -485.53069 -485.53069 0.49240451 0.35995177 0.042583218 1.0746785 -485.53069 0 1125100 -485.53069 -485.53069 -0.10402942 -0.057270833 -0.12627672 -0.12854072 -485.53069 0 1125200 -485.53069 -485.53069 -0.004595902 -0.0098516212 -0.0070274045 0.0030913198 -485.53069 0 1125300 -485.53069 -485.53069 2.6271471e-05 3.1628804e-05 2.9339515e-05 1.7846094e-05 -485.53069 0 1125400 -485.53069 -485.53069 4.2542597e-07 5.3293321e-07 4.4214515e-07 3.0119955e-07 -485.53069 0 1125500 -485.53069 -485.53069 -4.2164987e-08 -1.3627219e-08 -2.4678534e-08 -8.818921e-08 -485.53069 0 1125600 -485.53069 -485.53069 1.8747211e-09 3.5347953e-09 2.1176772e-08 -1.9087404e-08 -485.53069 0 1125640 -485.53069 -485.53069 -1.1394312e-09 -7.8966131e-10 -2.8283164e-09 1.9968409e-10 -485.53069 0 Loop time of 16.8236 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.530637136 -485.530685663 -485.530685663 Force two-norm initial, final = 0.137434 3.22974e-12 Force max component initial, final = 0.108373 2.24952e-12 Final line search alpha, max atom move = 1 2.24952e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.086 | 15.086 | 15.086 | 0.0 | 89.67 Neigh | 0.14006 | 0.14006 | 0.14006 | 0.0 | 0.83 Comm | 0.4014 | 0.4014 | 0.4014 | 0.0 | 2.39 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.018284 | 0.018284 | 0.018284 | 0.0 | 0.11 Other | | 1.177 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1125640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125640 -485.54387 -485.54387 -30.475313 99.921419 -54.420959 -136.9264 -485.54387 0 1125700 -485.54392 -485.54392 -4.1707646 -3.6854017 -4.6934347 -4.1334574 -485.54392 0 1125800 -485.54392 -485.54392 -2.7259602 -1.690677 -2.3560022 -4.1312015 -485.54392 0 1125900 -485.54392 -485.54392 0.061908086 -0.056040482 -0.061117512 0.30288225 -485.54392 0 1126000 -485.54392 -485.54392 -0.045615277 0.045654691 0.0007260337 -0.18322656 -485.54392 0 1126100 -485.54392 -485.54392 0.076262848 0.096894427 0.025627738 0.10626638 -485.54392 0 1126200 -485.54392 -485.54392 0.00015207027 -0.00013434935 4.9382096e-05 0.00054117806 -485.54392 0 1126300 -485.54392 -485.54392 -6.775618e-06 -0.00011222397 -2.5488093e-05 0.00011738521 -485.54392 0 1126400 -485.54392 -485.54392 1.9840414e-07 2.4289221e-06 -1.9655624e-06 1.3185271e-07 -485.54392 0 1126426 -485.54392 -485.54392 2.8694293e-08 5.0229776e-08 3.7946936e-08 -2.093833e-09 -485.54392 0 Loop time of 15.1369 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 = -485.543866301 -485.54391781 -485.54391781 Force two-norm initial, final = 0.147621 5.11001e-11 Force max component initial, final = 0.108907 3.99492e-11 Final line search alpha, max atom move = 1 3.99492e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.658 | 13.658 | 13.658 | 0.0 | 90.23 Neigh | 0.16199 | 0.16199 | 0.16199 | 0.0 | 1.07 Comm | 0.401 | 0.401 | 0.401 | 0.0 | 2.65 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.01 Other | | 0.9142 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126426 -485.58234 -485.58234 -80.681952 283.88587 -152.75805 -373.17367 -485.58234 0 1126500 -485.58266 -485.58266 15.711315 29.093839 -1.3336843 19.373789 -485.58266 0 1126600 -485.58266 -485.58266 0.26377025 0.45492273 0.60655887 -0.27017085 -485.58266 0 1126700 -485.58266 -485.58266 0.17879057 -0.19918489 0.17285749 0.56269911 -485.58266 0 1126800 -485.58266 -485.58266 0.12983778 0.081823029 0.14945315 0.15823717 -485.58266 0 1126900 -485.58266 -485.58266 0.016343266 0.010462181 0.039170597 -0.00060297881 -485.58266 0 1127000 -485.58266 -485.58266 -0.00018939393 -0.0016506985 0.00082661045 0.00025590629 -485.58266 0 1127056 -485.58266 -485.58266 0.00011851413 0.00019183355 3.9624393e-05 0.00012408443 -485.58266 0 Loop time of 12.2464 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 = -485.582336708 -485.58266274 -485.58266274 Force two-norm initial, final = 0.406151 2.83467e-07 Force max component initial, final = 0.296805 1.52554e-07 Final line search alpha, max atom move = 1 1.52554e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 87.76 Neigh | 0.26315 | 0.26315 | 0.26315 | 0.0 | 2.15 Comm | 0.44815 | 0.44815 | 0.44815 | 0.0 | 3.66 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.01 Other | | 0.7864 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1127056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127056 -485.64381 -485.64381 -133.11832 445.18438 -223.57572 -620.96363 -485.64381 0 1127100 -485.64459 -485.64459 -15.286083 -65.570282 14.035208 5.6768252 -485.64459 0 1127200 -485.64465 -485.64465 -2.7151739 -2.3956545 -6.6202371 0.87036995 -485.64465 0 1127300 -485.64465 -485.64465 2.3574634 -1.3601321 4.829028 3.6034942 -485.64465 0 1127400 -485.64465 -485.64465 0.60948239 -0.79518837 0.84108474 1.7825508 -485.64465 0 1127500 -485.64465 -485.64465 0.073342076 0.099617052 -0.063052939 0.18346211 -485.64465 0 1127600 -485.64465 -485.64465 0.0067534429 0.011608277 0.0061894932 0.0024625579 -485.64465 0 1127700 -485.64465 -485.64465 -0.00028546165 -0.00032885124 0.00012184781 -0.00064938153 -485.64465 0 1127800 -485.64465 -485.64465 -4.6670365e-05 2.8713138e-05 -0.00012169604 -4.7028192e-05 -485.64465 0 1127900 -485.64465 -485.64465 9.1356783e-09 5.6566874e-09 1.3261971e-08 8.488377e-09 -485.64465 0 1127933 -485.64465 -485.64465 5.2999611e-09 7.5428858e-09 1.9383724e-09 6.4186252e-09 -485.64465 0 Loop time of 17.2457 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.643808714 -485.644650327 -485.644650327 Force two-norm initial, final = 0.654578 9.26575e-12 Force max component initial, final = 0.49386 5.99756e-12 Final line search alpha, max atom move = 1 5.99756e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.064 | 15.064 | 15.064 | 0.0 | 87.35 Neigh | 0.50082 | 0.50082 | 0.50082 | 0.0 | 2.90 Comm | 0.35641 | 0.35641 | 0.35641 | 0.0 | 2.07 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.01 Other | | 1.322 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1127933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127933 -485.72494 -485.72494 -157.64885 602.59073 -292.3391 -783.19819 -485.72494 0 1128000 -485.72632 -485.72632 -1.0831832 16.696522 3.6012945 -23.547366 -485.72632 0 1128100 -485.72635 -485.72635 0.70576318 0.90482218 2.1257136 -0.91324622 -485.72635 0 1128200 -485.72635 -485.72635 -0.1551113 0.46985859 -0.77259427 -0.16259823 -485.72635 0 1128300 -485.72635 -485.72635 -0.014670207 -0.0061649221 -0.025095881 -0.012749817 -485.72635 0 1128400 -485.72635 -485.72635 -0.00020231069 -0.0003817042 3.4515939e-05 -0.00025974382 -485.72635 0 1128500 -485.72635 -485.72635 -2.0537491e-06 7.5460295e-07 -3.4253195e-06 -3.4905309e-06 -485.72635 0 1128559 -485.72635 -485.72635 1.6917214e-10 1.1674821e-08 2.1330105e-09 -1.3300315e-08 -485.72635 0 Loop time of 12.3321 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.724936441 -485.726345407 -485.726345407 Force two-norm initial, final = 0.847236 1.53893e-11 Force max component initial, final = 0.622834 1.0578e-11 Final line search alpha, max atom move = 1 1.0578e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 89.49 Neigh | 0.43442 | 0.43442 | 0.43442 | 0.0 | 3.52 Comm | 0.23352 | 0.23352 | 0.23352 | 0.0 | 1.89 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.017615 | 0.017615 | 0.017615 | 0.0 | 0.14 Other | | 0.6104 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1128559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128559 -485.82018 -485.82018 -189.95131 741.74494 -374.47148 -937.12739 -485.82018 0 1128600 -485.82203 -485.82203 14.190527 56.789629 -18.720989 4.5029403 -485.82203 0 1128700 -485.82215 -485.82215 -0.090082771 1.5555252 -7.7333927 5.9076191 -485.82215 0 1128800 -485.82216 -485.82216 -0.42581836 -0.39734889 -1.4335028 0.55339661 -485.82216 0 1128900 -485.82216 -485.82216 0.24487415 -0.22414263 0.99494094 -0.036175839 -485.82216 0 1129000 -485.82216 -485.82216 -0.0020359735 0.01464828 0.11091424 -0.13167044 -485.82216 0 1129095 -485.82216 -485.82216 -0.026478451 -0.0081631804 0.03233629 -0.10360846 -485.82216 0 Loop time of 10.763 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.820179234 -485.822157252 -485.822157252 Force two-norm initial, final = 1.027 0.000101604 Force max component initial, final = 0.745169 8.2395e-05 Final line search alpha, max atom move = 1 8.2395e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9679 | 8.9679 | 8.9679 | 0.0 | 83.32 Neigh | 0.50792 | 0.50792 | 0.50792 | 0.0 | 4.72 Comm | 0.31446 | 0.31446 | 0.31446 | 0.0 | 2.92 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.20 Other | | 0.9509 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1129095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129095 -485.92237 -485.92237 -227.15966 777.74115 -445.20602 -1014.0141 -485.92237 0 1129100 -485.92387 -485.92387 -206.65058 -85.321134 -399.97594 -134.65465 -485.92387 0 1129200 -485.92467 -485.92467 -2.6597796 2.828596 1.8717719 -12.679707 -485.92467 0 1129300 -485.92468 -485.92468 5.7777333 2.0056784 6.5005599 8.8269615 -485.92468 0 1129400 -485.92468 -485.92468 -0.056691096 0.1094398 0.098705581 -0.37821866 -485.92468 0 1129500 -485.92468 -485.92468 -0.033390428 0.20084323 -0.14139122 -0.1596233 -485.92468 0 1129538 -485.92468 -485.92468 0.00021209539 -0.0012266572 2.3688072e-05 0.0018392553 -485.92468 0 Loop time of 9.10889 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.922365068 -485.924683397 -485.924683397 Force two-norm initial, final = 1.10887 9.9197e-06 Force max component initial, final = 0.806209 1.95055e-06 Final line search alpha, max atom move = 1 1.95055e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5315 | 7.5315 | 7.5315 | 0.0 | 82.68 Neigh | 0.6385 | 0.6385 | 0.6385 | 0.0 | 7.01 Comm | 0.37742 | 0.37742 | 0.37742 | 0.0 | 4.14 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.01 Other | | 0.5602 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1129538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129538 -486.02191 -486.02191 -227.46796 831.17219 -520.42856 -993.14752 -486.02191 0 1129600 -486.02405 -486.02405 2.3023108 24.105163 56.110039 -73.308269 -486.02405 0 1129700 -486.02418 -486.02418 -1.2574543 16.11081 -11.97361 -7.9095629 -486.02418 0 1129800 -486.02418 -486.02418 1.021631 2.9659446 -0.40479412 0.50374254 -486.02418 0 1129900 -486.02418 -486.02418 0.0010769716 -0.027662038 -0.020537191 0.051430144 -486.02418 0 1130000 -486.02418 -486.02418 0.00037340973 5.8187927e-05 0.00063661335 0.00042542791 -486.02418 0 1130100 -486.02418 -486.02418 4.7115113e-07 -7.0064732e-06 7.1268869e-06 1.2930397e-06 -486.02418 0 1130200 -486.02418 -486.02418 1.5914197e-08 1.6497745e-08 -7.0150982e-09 3.8259944e-08 -486.02418 0 1130300 -486.02418 -486.02418 1.686702e-08 3.081132e-08 1.7662991e-08 2.1267503e-09 -486.02418 0 1130321 -486.02418 -486.02418 -1.1389699e-09 5.2264414e-09 -9.1674901e-09 5.2413883e-10 -486.02418 0 Loop time of 15.8531 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.02190921 -486.024180845 -486.024180845 Force two-norm initial, final = 1.13983 8.9195e-12 Force max component initial, final = 0.789509 7.2883e-12 Final line search alpha, max atom move = 1 7.2883e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 84.67 Neigh | 0.94064 | 0.94064 | 0.94064 | 0.0 | 5.93 Comm | 0.51737 | 0.51737 | 0.51737 | 0.0 | 3.26 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 0.9703 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 113 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 : 1130321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130321 -486.10795 -486.10795 -194.30099 817.54479 -543.72917 -856.71859 -486.10795 0 1130400 -486.10966 -486.10966 -3.7168809 -22.825423 17.900094 -6.2253136 -486.10966 0 1130500 -486.10969 -486.10969 -2.8700462 -0.54815164 -5.7197996 -2.3421875 -486.10969 0 1130600 -486.10969 -486.10969 0.044282922 0.043120337 0.0065317952 0.083196635 -486.10969 0 1130700 -486.10969 -486.10969 -0.047644848 -0.015341206 -0.04601601 -0.081577327 -486.10969 0 1130800 -486.10969 -486.10969 0.028016009 0.043452395 0.051688582 -0.011092949 -486.10969 0 1130900 -486.10969 -486.10969 -0.00038914289 -0.00097477988 -0.0013613137 0.0011686649 -486.10969 0 1131000 -486.10969 -486.10969 5.98185e-05 3.123757e-05 -5.3049244e-05 0.00020126717 -486.10969 0 1131100 -486.10969 -486.10969 -1.1233105e-07 -3.9102107e-08 -1.7395802e-07 -1.2393302e-07 -486.10969 0 1131187 -486.10969 -486.10969 7.0591152e-10 -5.2712922e-11 2.7673279e-09 -5.9688037e-10 -486.10969 0 Loop time of 17.1379 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.107950294 -486.109690364 -486.109690364 Force two-norm initial, final = 1.05985 3.74307e-12 Force max component initial, final = 0.680959 2.19985e-12 Final line search alpha, max atom move = 1 2.19985e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 89.17 Neigh | 0.52396 | 0.52396 | 0.52396 | 0.0 | 3.06 Comm | 0.43429 | 0.43429 | 0.43429 | 0.0 | 2.53 Output | 0.020775 | 0.020775 | 0.020775 | 0.0 | 0.12 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 0.8758 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1131187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131187 -486.16805 -486.16805 -140.03942 729.32103 -548.47511 -600.96418 -486.16805 0 1131200 -486.16883 -486.16883 -90.804175 -198.92019 106.75961 -180.25194 -486.16883 0 1131300 -486.16899 -486.16899 -6.8221784 -7.5216732 -8.9443314 -4.0005307 -486.16899 0 1131400 -486.16899 -486.16899 -1.6473998 -0.94081299 0.77685959 -4.778246 -486.16899 0 1131500 -486.16899 -486.16899 -0.037673221 -0.13949717 0.97249186 -0.94601436 -486.16899 0 1131600 -486.16899 -486.16899 0.0089340606 0.0073762052 0.011485076 0.0079409007 -486.16899 0 1131700 -486.16899 -486.16899 0.00027438887 0.00068750704 0.0013728054 -0.0012371458 -486.16899 0 1131800 -486.16899 -486.16899 4.3979161e-07 2.0929946e-06 -8.2152994e-07 4.7910205e-08 -486.16899 0 1131900 -486.16899 -486.16899 1.3841272e-07 1.0482486e-07 1.2423031e-07 1.86183e-07 -486.16899 0 1132000 -486.16899 -486.16899 -5.5894074e-09 3.1683503e-09 -1.6602128e-08 -3.334444e-09 -486.16899 0 1132074 -486.16899 -486.16899 -4.3852875e-09 -1.3212955e-09 -3.7403133e-09 -8.0942537e-09 -486.16899 0 Loop time of 17.3578 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.168048583 -486.168989816 -486.168989816 Force two-norm initial, final = 0.882876 7.6103e-12 Force max component initial, final = 0.579631 6.43344e-12 Final line search alpha, max atom move = 1 6.43344e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 88.75 Neigh | 0.45931 | 0.45931 | 0.45931 | 0.0 | 2.65 Comm | 0.29873 | 0.29873 | 0.29873 | 0.0 | 1.72 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 1.193 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1132074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132074 -486.19124 -486.19124 -40.747048 615.65171 -504.71645 -233.17641 -486.19124 0 1132100 -486.19147 -486.19147 9.8802038 0.26752795 12.444881 16.928202 -486.19147 0 1132200 -486.19149 -486.19149 -10.664677 -19.033939 -12.675404 -0.28468726 -486.19149 0 1132300 -486.19149 -486.19149 0.087144886 0.49561583 -0.1027374 -0.13144376 -486.19149 0 1132400 -486.19149 -486.19149 -0.14472699 -0.9951399 0.56915897 -0.0082000467 -486.19149 0 1132500 -486.19149 -486.19149 -0.012782795 -0.0058239347 -0.020309186 -0.012215264 -486.19149 0 1132600 -486.19149 -486.19149 -0.0011155679 1.8636717e-05 -0.0028849222 -0.00048041818 -486.19149 0 1132700 -486.19149 -486.19149 -4.211344e-05 -5.8251797e-06 -7.2324336e-05 -4.8190805e-05 -486.19149 0 1132800 -486.19149 -486.19149 -2.1155839e-07 -2.6166284e-07 -2.5246087e-07 -1.2055146e-07 -486.19149 0 1132900 -486.19149 -486.19149 1.318614e-08 -2.8072381e-09 2.0993721e-08 2.1371939e-08 -486.19149 0 1132974 -486.19149 -486.19149 2.6504635e-09 1.1316415e-08 -7.3860263e-10 -2.6264213e-09 -486.19149 0 Loop time of 17.3761 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.191243738 -486.191494981 -486.191494981 Force two-norm initial, final = 0.662713 1.1262e-11 Force max component initial, final = 0.489252 8.9905e-12 Final line search alpha, max atom move = 1 8.9905e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 89.79 Neigh | 0.33178 | 0.33178 | 0.33178 | 0.0 | 1.91 Comm | 0.41217 | 0.41217 | 0.41217 | 0.0 | 2.37 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.12 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.01 Other | | 1.007 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1132974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132974 -486.16914 -486.16914 59.259189 417.50482 -457.02784 217.30059 -486.16914 0 1133000 -486.16932 -486.16932 -0.80320718 5.6842761 15.241517 -23.335415 -486.16932 0 1133100 -486.16934 -486.16934 1.9957605 0.72714078 2.3057451 2.9543955 -486.16934 0 1133200 -486.16934 -486.16934 -2.1616783 -2.4261801 -3.4548923 -0.60396239 -486.16934 0 1133300 -486.16934 -486.16934 0.6148054 1.1667464 0.068503365 0.60916644 -486.16934 0 1133400 -486.16934 -486.16934 -0.8361158 -1.0096751 -0.50871218 -0.9899601 -486.16934 0 1133500 -486.16934 -486.16934 0.049780158 0.042525743 0.047457186 0.059357545 -486.16934 0 1133600 -486.16934 -486.16934 0.0022991266 -0.0017816743 -0.0022201325 0.010899187 -486.16934 0 1133700 -486.16934 -486.16934 -6.591228e-05 -0.00034797205 -0.00035583354 0.00050606875 -486.16934 0 1133800 -486.16934 -486.16934 2.0690892e-07 -1.6088872e-07 -3.5743431e-07 1.1390498e-06 -486.16934 0 1133829 -486.16934 -486.16934 -1.4791029e-08 4.1025395e-09 -3.9134098e-08 -9.3415286e-09 -486.16934 0 Loop time of 16.4982 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.169142795 -486.169339236 -486.169339236 Force two-norm initial, final = 0.525767 5.08345e-11 Force max component initial, final = 0.363186 3.11054e-11 Final line search alpha, max atom move = 1 3.11054e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.77 | 14.77 | 14.77 | 0.0 | 89.53 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 1.64 Comm | 0.54795 | 0.54795 | 0.54795 | 0.0 | 3.32 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 0.9072 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1133829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133829 -486.09887 -486.09887 137.16202 177.18389 -433.2858 667.58796 -486.09887 0 1133900 -486.09992 -486.09992 -1.5514421 -8.5675702 -8.6730218 12.586266 -486.09992 0 1134000 -486.09994 -486.09994 0.90965103 2.9150063 1.0215819 -1.2076351 -486.09994 0 1134100 -486.09994 -486.09994 -0.64136761 -0.70888996 -0.62686895 -0.58834392 -486.09994 0 1134200 -486.09994 -486.09994 -0.074776046 -0.013673857 -0.12170113 -0.088953147 -486.09994 0 1134300 -486.09994 -486.09994 -0.056111158 0.057816445 -0.25619908 0.030049163 -486.09994 0 1134400 -486.09994 -486.09994 -0.01577443 0.063019766 -0.07849361 -0.031849447 -486.09994 0 1134500 -486.09994 -486.09994 -0.018265027 -0.035083909 -0.022431354 0.0027201808 -486.09994 0 1134600 -486.09994 -486.09994 0.00032624411 0.0010366622 -0.00028277046 0.00022484058 -486.09994 0 1134700 -486.09994 -486.09994 6.1760225e-07 -6.2464683e-06 1.8363212e-05 -1.0263937e-05 -486.09994 0 1134745 -486.09994 -486.09994 -3.2331318e-08 -1.6671072e-08 -3.1230433e-08 -4.9092447e-08 -486.09994 0 Loop time of 17.8098 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.098870129 -486.099944488 -486.099944488 Force two-norm initial, final = 0.675131 7.02496e-11 Force max component initial, final = 0.53053 3.90099e-11 Final line search alpha, max atom move = 1 3.90099e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 88.54 Neigh | 0.53515 | 0.53515 | 0.53515 | 0.0 | 3.00 Comm | 0.42417 | 0.42417 | 0.42417 | 0.0 | 2.38 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.01 Other | | 1.079 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1134745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134745 -485.98312 -485.98312 257.34318 -22.723199 -357.7066 1152.4593 -485.98312 0 1134800 -485.98589 -485.98589 25.216635 100.01586 54.80451 -79.170467 -485.98589 0 1134900 -485.98601 -485.98601 0.85423947 -1.539693 2.9252332 1.1771782 -485.98601 0 1135000 -485.98601 -485.98601 2.192827 1.7460991 1.9188794 2.9135026 -485.98601 0 1135100 -485.98601 -485.98601 1.2242594 -0.27690903 2.6493628 1.3003244 -485.98601 0 1135200 -485.98601 -485.98601 -0.095097495 -0.094948234 -0.07427451 -0.11606974 -485.98601 0 1135300 -485.98601 -485.98601 -0.00078089399 -0.0036352781 0.0018031855 -0.00051058932 -485.98601 0 1135400 -485.98601 -485.98601 -0.00033373787 0.00099152863 -0.00046780791 -0.0015249343 -485.98601 0 1135430 -485.98601 -485.98601 -3.9132876e-05 -1.1167716e-05 -5.4431858e-05 -5.1799055e-05 -485.98601 0 Loop time of 13.5737 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.983121462 -485.986008185 -485.986008185 Force two-norm initial, final = 1.00908 1.47789e-07 Force max component initial, final = 0.915927 4.3271e-08 Final line search alpha, max atom move = 1 4.3271e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.037 | 12.037 | 12.037 | 0.0 | 88.68 Neigh | 0.47629 | 0.47629 | 0.47629 | 0.0 | 3.51 Comm | 0.42409 | 0.42409 | 0.42409 | 0.0 | 3.12 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0015097 | 0.0015097 | 0.0015097 | 0.0 | 0.01 Other | | 0.6346 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135430 -485.83059 -485.83059 325.81788 -293.26207 -270.81097 1541.5267 -485.83059 0 1135500 -485.83553 -485.83553 18.150081 32.340054 12.187262 9.9229275 -485.83553 0 1135600 -485.83557 -485.83557 -2.7064742 -10.943045 -3.6783384 6.5019605 -485.83557 0 1135700 -485.83557 -485.83557 0.073605583 0.21157712 0.26117009 -0.25193046 -485.83557 0 1135800 -485.83557 -485.83557 -0.013327065 0.021847552 -0.039343607 -0.022485139 -485.83557 0 1135806 -485.83557 -485.83557 0.0015148014 -0.00082104105 -0.023863284 0.029228729 -485.83557 0 Loop time of 7.69937 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.830587093 -485.835569159 -485.835569159 Force two-norm initial, final = 1.33257 3.06353e-05 Force max component initial, final = 1.22533 2.32291e-05 Final line search alpha, max atom move = 1 2.32291e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5197 | 6.5197 | 6.5197 | 0.0 | 84.68 Neigh | 0.46676 | 0.46676 | 0.46676 | 0.0 | 6.06 Comm | 0.31775 | 0.31775 | 0.31775 | 0.0 | 4.13 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.01 Other | | 0.3941 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135806 -485.65266 -485.65266 397.60099 -474.06437 -192.29219 1859.1595 -485.65266 0 1135900 -485.65949 -485.65949 63.185921 113.21156 115.79214 -39.445942 -485.65949 0 1136000 -485.65954 -485.65954 -0.30229884 -1.5764304 -2.0190944 2.6886283 -485.65954 0 1136100 -485.65954 -485.65954 -0.051866302 -0.59261807 0.16505465 0.27196451 -485.65954 0 1136200 -485.65954 -485.65954 -0.0033625733 -0.0047147228 -0.0023913769 -0.0029816203 -485.65954 0 1136300 -485.65954 -485.65954 -1.4129743e-06 -4.0883567e-06 2.5667992e-06 -2.7173655e-06 -485.65954 0 1136400 -485.65954 -485.65954 -2.2809471e-07 3.418119e-07 -1.0080513e-07 -9.2529091e-07 -485.65954 0 1136412 -485.65954 -485.65954 -2.5603048e-07 -7.1799311e-08 -2.183975e-07 -4.7789461e-07 -485.65954 0 Loop time of 12.2427 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 = -485.65265771 -485.659544221 -485.659544221 Force two-norm initial, final = 1.61026 4.55782e-10 Force max component initial, final = 1.4781 3.79867e-10 Final line search alpha, max atom move = 1 3.79867e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.38 | 10.38 | 10.38 | 0.0 | 84.78 Neigh | 0.69625 | 0.69625 | 0.69625 | 0.0 | 5.69 Comm | 0.35038 | 0.35038 | 0.35038 | 0.0 | 2.86 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.18 Other | | 0.7944 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1136412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136412 -485.46194 -485.46194 423.81961 -599.62045 -144.04397 2015.1232 -485.46194 0 1136500 -485.46981 -485.46981 -4.1375037 2.6300631 -3.740982 -11.301592 -485.46981 0 1136600 -485.46988 -485.46988 -1.5109265 -4.095196 -1.6512003 1.2136168 -485.46988 0 1136700 -485.46989 -485.46989 -1.3064574 -3.8460606 -0.19499751 0.12168593 -485.46989 0 1136800 -485.46989 -485.46989 0.044462292 0.041557984 0.049344012 0.042484879 -485.46989 0 1136900 -485.46989 -485.46989 -6.0818319e-06 -6.2233976e-06 -6.1616878e-06 -5.8604102e-06 -485.46989 0 1137000 -485.46989 -485.46989 4.2178678e-08 1.0206741e-07 -1.3198253e-08 3.7666874e-08 -485.46989 0 1137071 -485.46989 -485.46989 -1.1219119e-08 -1.3290263e-08 -3.2581385e-09 -1.7108956e-08 -485.46989 0 Loop time of 13.2245 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.461939771 -485.469885322 -485.469885322 Force two-norm initial, final = 1.75887 1.79453e-11 Force max component initial, final = 1.60248 1.36028e-11 Final line search alpha, max atom move = 1 1.36028e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.737 | 11.737 | 11.737 | 0.0 | 88.75 Neigh | 0.62805 | 0.62805 | 0.62805 | 0.0 | 4.75 Comm | 0.2202 | 0.2202 | 0.2202 | 0.0 | 1.67 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 0.01 Other | | 0.6373 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137071 -485.26978 -485.26978 425.29798 -700.52048 -92.423164 2068.8376 -485.26978 0 1137100 -485.27735 -485.27735 -34.213648 -26.966551 -115.95885 40.284454 -485.27735 0 1137200 -485.2779 -485.2779 -13.824482 41.300803 -50.801329 -31.97292 -485.2779 0 1137300 -485.27792 -485.27792 -2.8193221 4.6133922 -8.7243682 -4.3469903 -485.27792 0 1137400 -485.27792 -485.27792 2.3645857 0.49851797 3.9669515 2.6282878 -485.27792 0 1137500 -485.27792 -485.27792 -0.027966125 -0.21780902 0.0065951994 0.12731544 -485.27792 0 1137600 -485.27792 -485.27792 -0.0011173766 -0.0018541591 0.0073413114 -0.0088392821 -485.27792 0 1137700 -485.27792 -485.27792 -2.6471815e-05 -8.4763831e-05 1.7463017e-05 -1.2114632e-05 -485.27792 0 1137795 -485.27792 -485.27792 1.5203642e-07 -5.6543706e-07 -4.1971638e-07 1.4412627e-06 -485.27792 0 Loop time of 14.4782 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.269784061 -485.277919855 -485.277919855 Force two-norm initial, final = 1.82164 1.28053e-09 Force max component initial, final = 1.64563 1.14622e-09 Final line search alpha, max atom move = 1 1.14622e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.642 | 12.642 | 12.642 | 0.0 | 87.32 Neigh | 0.7423 | 0.7423 | 0.7423 | 0.0 | 5.13 Comm | 0.28125 | 0.28125 | 0.28125 | 0.0 | 1.94 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.01 Other | | 0.8107 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1137795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137795 -485.34437 -485.34437 -143.79545 8.4017328 255.20523 -694.99332 -485.34437 0 1137800 -485.345 -485.345 -43.969679 -62.732157 36.638317 -105.8152 -485.345 0 1137900 -485.34532 -485.34532 1.8819215 4.3626788 -2.6464861 3.9295716 -485.34532 0 1138000 -485.34533 -485.34533 0.40986745 0.49748957 0.44065067 0.2914621 -485.34533 0 1138100 -485.34533 -485.34533 -0.0048308274 0.072404259 -0.25359079 0.16669405 -485.34533 0 1138200 -485.34533 -485.34533 8.052341e-06 -0.00049782195 0.0011300703 -0.00060809133 -485.34533 0 1138300 -485.34533 -485.34533 1.4780234e-06 -8.2748009e-06 -2.0785961e-05 3.3494832e-05 -485.34533 0 1138334 -485.34533 -485.34533 2.3134916e-06 1.0877868e-05 1.6158095e-05 -2.0095488e-05 -485.34533 0 Loop time of 10.9465 on 1 procs for 539 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 = -485.344374969 -485.345333539 -485.345333539 Force two-norm initial, final = 0.616076 2.24735e-08 Force max component initial, final = 0.552977 1.59901e-08 Final line search alpha, max atom move = 1 1.59901e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4072 | 9.4072 | 9.4072 | 0.0 | 85.94 Neigh | 0.67469 | 0.67469 | 0.67469 | 0.0 | 6.16 Comm | 0.29534 | 0.29534 | 0.29534 | 0.0 | 2.70 Output | 0.016617 | 0.016617 | 0.016617 | 0.0 | 0.15 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.01 Other | | 0.5513 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1138334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138334 -485.16017 -485.16017 379.91119 -765.28611 -19.788352 1924.808 -485.16017 0 1138400 -485.16695 -485.16695 -81.46311 -104.75633 -115.64032 -23.992684 -485.16695 0 1138500 -485.16715 -485.16715 -8.7300818 -11.834426 -25.439223 11.083403 -485.16715 0 1138600 -485.16716 -485.16716 0.91361027 7.3908087 -1.8126087 -2.8373693 -485.16716 0 1138700 -485.16716 -485.16716 -0.078033529 -0.12261537 0.10772184 -0.21920706 -485.16716 0 1138800 -485.16716 -485.16716 0.061572731 0.078893806 0.19347755 -0.087653161 -485.16716 0 1138867 -485.16716 -485.16716 -0.039280078 0.081687679 -0.075957133 -0.12357078 -485.16716 0 Loop time of 11.7562 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.160172832 -485.167163026 -485.167163026 Force two-norm initial, final = 1.72296 0.000133261 Force max component initial, final = 1.53134 9.82935e-05 Final line search alpha, max atom move = 1 9.82935e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0924 | 9.0924 | 9.0924 | 0.0 | 77.34 Neigh | 1.4371 | 1.4371 | 1.4371 | 0.0 | 12.22 Comm | 0.58796 | 0.58796 | 0.58796 | 0.0 | 5.00 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.01 Other | | 0.6374 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138867 -484.99681 -484.99681 379.81628 -708.2741 23.020866 1824.7021 -484.99681 0 1138900 -485.00237 -485.00237 117.94148 123.0393 99.793521 130.99163 -485.00237 0 1139000 -485.00283 -485.00283 1.9583657 0.86866824 1.6855926 3.3208363 -485.00283 0 1139100 -485.00284 -485.00284 0.016448965 -1.5755996 -2.2834687 3.9084152 -485.00284 0 1139200 -485.00284 -485.00284 -2.0729467 -0.88838509 -1.4694398 -3.8610153 -485.00284 0 1139300 -485.00284 -485.00284 0.15853356 0.26691871 0.10448176 0.10420022 -485.00284 0 1139400 -485.00284 -485.00284 -0.024742325 -0.033703259 -0.014346395 -0.02617732 -485.00284 0 1139500 -485.00284 -485.00284 0.00010953973 8.3657793e-05 -0.00016376761 0.000408729 -485.00284 0 1139600 -485.00284 -485.00284 -1.1436164e-05 -1.7252909e-05 -4.8584502e-06 -1.2197133e-05 -485.00284 0 1139700 -485.00284 -485.00284 1.72572e-08 7.9694952e-09 2.0178682e-08 2.3623424e-08 -485.00284 0 1139800 -485.00284 -485.00284 1.5705792e-09 1.2546842e-09 4.0770025e-09 -6.1994912e-10 -485.00284 0 1139801 -485.00284 -485.00284 -3.4369315e-09 2.0711508e-10 6.8167256e-09 -1.7334635e-08 -485.00284 0 Loop time of 18.4525 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.996811226 -485.00284198 -485.00284198 Force two-norm initial, final = 1.626 1.50303e-11 Force max component initial, final = 1.45207 1.37927e-11 Final line search alpha, max atom move = 1 1.37927e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.203 | 16.203 | 16.203 | 0.0 | 87.81 Neigh | 0.69433 | 0.69433 | 0.69433 | 0.0 | 3.76 Comm | 0.44055 | 0.44055 | 0.44055 | 0.0 | 2.39 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.01 Other | | 1.112 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1139801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139801 -484.85406 -484.85406 311.35799 -653.78621 15.468169 1572.392 -484.85406 0 1139900 -484.85864 -484.85864 -24.902541 -20.129247 -29.546608 -25.031767 -484.85864 0 1140000 -484.85866 -484.85866 -0.39289899 -1.8511487 0.21429757 0.4581542 -484.85866 0 1140100 -484.85866 -484.85866 0.086448166 0.92367354 -0.69073795 0.026408901 -484.85866 0 1140200 -484.85866 -484.85866 -1.2110387 0.51236643 -1.907478 -2.2380046 -484.85866 0 1140300 -484.85866 -484.85866 0.15018753 0.062251525 0.23747222 0.15083884 -484.85866 0 1140391 -484.85866 -484.85866 -0.0026706099 4.5393067e-05 -0.012005928 0.0039487053 -484.85866 0 Loop time of 11.7282 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.854060942 -484.858658405 -484.858658405 Force two-norm initial, final = 1.41565 1.01658e-05 Force max component initial, final = 1.2516 9.55796e-06 Final line search alpha, max atom move = 1 9.55796e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 87.71 Neigh | 0.45824 | 0.45824 | 0.45824 | 0.0 | 3.91 Comm | 0.34216 | 0.34216 | 0.34216 | 0.0 | 2.92 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.18 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 0.6194 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1140391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140391 -484.73597 -484.73597 264.70038 -547.87199 21.24383 1320.7293 -484.73597 0 1140400 -484.73846 -484.73846 -61.734682 139.43256 -186.03037 -138.60623 -484.73846 0 1140500 -484.73912 -484.73912 6.0784599 35.23609 -3.920402 -13.080309 -484.73912 0 1140600 -484.73913 -484.73913 -3.1455181 -2.2269299 -4.4977419 -2.7118826 -484.73913 0 1140700 -484.73913 -484.73913 0.91078512 1.7097831 1.5383861 -0.51581379 -484.73913 0 1140800 -484.73913 -484.73913 0.18826686 0.29944479 0.099267113 0.16608867 -484.73913 0 1140900 -484.73913 -484.73913 -0.0047900367 -0.0048333371 -0.0019296845 -0.0076070886 -484.73913 0 1141000 -484.73913 -484.73913 2.2280159e-07 3.0324243e-07 -3.0581534e-07 6.7097769e-07 -484.73913 0 1141098 -484.73913 -484.73913 -3.9197216e-08 3.1695332e-07 -3.1588041e-07 -1.1866456e-07 -484.73913 0 Loop time of 13.8967 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.735970365 -484.739125723 -484.739125723 Force two-norm initial, final = 1.18781 3.72522e-10 Force max component initial, final = 1.05152 2.52435e-10 Final line search alpha, max atom move = 1 2.52435e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.281 | 12.281 | 12.281 | 0.0 | 88.38 Neigh | 0.38644 | 0.38644 | 0.38644 | 0.0 | 2.78 Comm | 0.30965 | 0.30965 | 0.30965 | 0.0 | 2.23 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.01 Other | | 0.9173 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141098 -484.64551 -484.64551 206.43139 -418.97479 16.997008 1021.272 -484.64551 0 1141100 -484.64571 -484.64571 206.09967 357.27521 241.81942 19.204376 -484.64571 0 1141200 -484.64738 -484.64738 -1.1356201 -0.097325622 0.35776663 -3.6673013 -484.64738 0 1141300 -484.64739 -484.64739 -0.50591611 -0.061647232 -2.3485058 0.89240466 -484.64739 0 1141400 -484.64739 -484.64739 -0.11638888 0.71085262 -0.60868654 -0.45133273 -484.64739 0 1141500 -484.64739 -484.64739 0.095841391 0.10959657 0.10370115 0.074226457 -484.64739 0 1141600 -484.64739 -484.64739 0.0043209117 0.011359111 0.049324587 -0.047720963 -484.64739 0 1141700 -484.64739 -484.64739 6.3057634e-06 0.00010971373 1.161888e-05 -0.00010241532 -484.64739 0 1141800 -484.64739 -484.64739 4.2188873e-06 2.8135169e-07 1.3905956e-05 -1.5306454e-06 -484.64739 0 1141900 -484.64739 -484.64739 1.8517501e-08 1.2956864e-08 3.0341437e-08 1.2254203e-08 -484.64739 0 1141915 -484.64739 -484.64739 -6.0255405e-08 -1.0882462e-07 -6.1797834e-09 -6.5761808e-08 -484.64739 0 Loop time of 16.1189 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.645514323 -484.647387877 -484.647387877 Force two-norm initial, final = 0.916617 1.0188e-10 Force max component initial, final = 0.813257 8.66819e-11 Final line search alpha, max atom move = 1 8.66819e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.538 | 14.538 | 14.538 | 0.0 | 90.19 Neigh | 0.50635 | 0.50635 | 0.50635 | 0.0 | 3.14 Comm | 0.30297 | 0.30297 | 0.30297 | 0.0 | 1.88 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.01 Other | | 0.7693 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1141915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141915 -484.58473 -484.58473 142.95612 -284.26395 11.926592 701.20571 -484.58473 0 1142000 -484.58559 -484.58559 3.605422 5.6171572 2.7784425 2.4206662 -484.58559 0 1142100 -484.5856 -484.5856 -0.53036742 -0.6844185 -1.2793491 0.37266529 -484.5856 0 1142200 -484.5856 -484.5856 -0.18155598 0.30425728 -0.51294109 -0.33598414 -484.5856 0 1142300 -484.5856 -484.5856 -0.047131824 -0.25072333 0.092690265 0.016637598 -484.5856 0 1142400 -484.5856 -484.5856 -0.00033277839 -0.0012257014 0.00068387013 -0.00045650395 -484.5856 0 1142500 -484.5856 -484.5856 -0.00035183115 -0.00085104661 -0.00026164659 5.7199754e-05 -484.5856 0 1142600 -484.5856 -484.5856 -0.00012954748 -0.00010310328 -0.00018683478 -9.8704402e-05 -484.5856 0 1142700 -484.5856 -484.5856 8.7582772e-09 6.1262982e-08 -1.9324242e-08 -1.5663908e-08 -484.5856 0 1142783 -484.5856 -484.5856 -3.7621949e-08 -1.5821608e-08 -4.4088446e-08 -5.2955792e-08 -484.5856 0 Loop time of 16.8947 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.584731008 -484.58560062 -484.58560062 Force two-norm initial, final = 0.627763 6.06612e-11 Force max component initial, final = 0.558467 4.21742e-11 Final line search alpha, max atom move = 1 4.21742e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.963 | 14.963 | 14.963 | 0.0 | 88.57 Neigh | 0.26969 | 0.26969 | 0.26969 | 0.0 | 1.60 Comm | 0.30936 | 0.30936 | 0.30936 | 0.0 | 1.83 Output | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.10 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.01 Other | | 1.334 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1142783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142783 -484.55497 -484.55497 75.930449 -135.58272 4.3362242 359.03784 -484.55497 0 1142800 -484.55516 -484.55516 -41.21437 -41.479344 -114.80486 32.641095 -484.55516 0 1142900 -484.5552 -484.5552 -0.19209484 0.082672876 -0.5355999 -0.1233575 -484.5552 0 1143000 -484.5552 -484.5552 0.15982468 0.05213815 0.16883948 0.25849642 -484.5552 0 1143100 -484.5552 -484.5552 0.0021128435 -0.0073898347 0.03719609 -0.023467725 -484.5552 0 1143200 -484.5552 -484.5552 -0.00048238058 -0.00094612154 -0.00096840631 0.00046738611 -484.5552 0 1143240 -484.5552 -484.5552 -1.49513e-06 -1.642633e-06 -1.7096821e-06 -1.1330748e-06 -484.5552 0 Loop time of 8.98119 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.554972207 -484.555200022 -484.555200022 Force two-norm initial, final = 0.318426 9.02778e-09 Force max component initial, final = 0.285981 2.41752e-09 Final line search alpha, max atom move = 1 2.41752e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9406 | 7.9406 | 7.9406 | 0.0 | 88.41 Neigh | 0.26272 | 0.26272 | 0.26272 | 0.0 | 2.93 Comm | 0.23879 | 0.23879 | 0.23879 | 0.0 | 2.66 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.5379 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1143240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143240 -484.55645 -484.55645 1.2653578 12.385891 -1.5459381 -7.0438799 -484.55645 0 1143300 -484.55647 -484.55647 -2.1902311 0.18780782 2.4857062 -9.2442072 -484.55647 0 1143400 -484.55647 -484.55647 -0.32187929 -0.4138154 -0.3783615 -0.17346097 -484.55647 0 1143500 -484.55647 -484.55647 0.061116976 -0.0014598986 0.25583449 -0.071023663 -484.55647 0 1143600 -484.55647 -484.55647 0.017308816 0.018334262 0.018479023 0.015113164 -484.55647 0 1143700 -484.55647 -484.55647 -2.2163587e-05 -3.4078504e-05 -1.0923267e-05 -2.1488989e-05 -484.55647 0 1143708 -484.55647 -484.55647 -5.1255914e-07 -1.242687e-06 -1.7792209e-06 1.4842305e-06 -484.55647 0 Loop time of 9.03503 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 = -484.556448419 -484.556467249 -484.556467249 Force two-norm initial, final = 0.0275707 2.30616e-09 Force max component initial, final = 0.00993501 1.41727e-09 Final line search alpha, max atom move = 1 1.41727e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3638 | 8.3638 | 8.3638 | 0.0 | 92.57 Neigh | 0.072271 | 0.072271 | 0.072271 | 0.0 | 0.80 Comm | 0.17612 | 0.17612 | 0.17612 | 0.0 | 1.95 Output | 0.020664 | 0.020664 | 0.020664 | 0.0 | 0.23 Modify | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.24 Other | | 0.3808 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1143708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143708 -484.58924 -484.58924 -52.719368 177.06265 5.1775238 -340.39827 -484.58924 0 1143800 -484.58948 -484.58948 -15.364211 -22.072105 -23.485802 -0.53472644 -484.58948 0 1143900 -484.58948 -484.58948 1.7716354 2.1422095 1.5448098 1.6278869 -484.58948 0 1144000 -484.58948 -484.58948 -0.26006172 -2.4175059 -0.32811458 1.9654353 -484.58948 0 1144100 -484.58948 -484.58948 -0.4584025 -0.31462488 -0.61831945 -0.44226319 -484.58948 0 1144200 -484.58948 -484.58948 -0.01274053 -0.040613003 0.013224933 -0.010833521 -484.58948 0 1144300 -484.58948 -484.58948 -3.4061885e-05 -0.00012893838 -2.8181265e-05 5.4933985e-05 -484.58948 0 1144356 -484.58948 -484.58948 -4.531314e-06 1.2703728e-05 -1.7930888e-05 -8.3667812e-06 -484.58948 0 Loop time of 12.7322 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.58924371 -484.589484335 -484.589484335 Force two-norm initial, final = 0.31934 4.38419e-08 Force max component initial, final = 0.271149 1.42827e-08 Final line search alpha, max atom move = 1 1.42827e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 88.54 Neigh | 0.27506 | 0.27506 | 0.27506 | 0.0 | 2.16 Comm | 0.36003 | 0.36003 | 0.36003 | 0.0 | 2.83 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.01 Other | | 0.8229 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1144356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144356 -484.65269 -484.65269 -128.42031 307.09012 -3.3687907 -688.98226 -484.65269 0 1144400 -484.65353 -484.65353 -1.0219131 -21.073498 -26.49459 44.502349 -484.65353 0 1144500 -484.65358 -484.65358 0.4501865 0.0015233712 -2.9698428 4.3188789 -484.65358 0 1144600 -484.65359 -484.65359 -0.74104108 0.50953687 0.63886666 -3.3715268 -484.65359 0 1144700 -484.65359 -484.65359 -0.010645687 -0.022193645 0.03207871 -0.041822126 -484.65359 0 1144800 -484.65359 -484.65359 -0.00078575784 -0.0022917395 0.0012718961 -0.0013374301 -484.65359 0 1144900 -484.65359 -484.65359 -7.3052278e-06 -2.9050673e-05 9.8757674e-06 -2.7407777e-06 -484.65359 0 1145000 -484.65359 -484.65359 1.1696273e-07 9.6004691e-08 6.1726462e-08 1.9315705e-07 -484.65359 0 1145100 -484.65359 -484.65359 -6.8336372e-09 -1.2550965e-08 -1.4010869e-08 6.060922e-09 -484.65359 0 1145135 -484.65359 -484.65359 5.0557903e-09 -3.1819127e-09 -1.4727846e-09 1.9822068e-08 -484.65359 0 Loop time of 15.4267 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.652694097 -484.653585921 -484.653585921 Force two-norm initial, final = 0.626004 1.82671e-11 Force max component initial, final = 0.548796 1.57897e-11 Final line search alpha, max atom move = 1 1.57897e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 88.38 Neigh | 0.4611 | 0.4611 | 0.4611 | 0.0 | 2.99 Comm | 0.33171 | 0.33171 | 0.33171 | 0.0 | 2.15 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.038355 | 0.038355 | 0.038355 | 0.0 | 0.25 Other | | 0.9606 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1145135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145135 -484.74554 -484.74554 -212.04281 403.14035 -24.225213 -1015.0436 -484.74554 0 1145200 -484.74738 -484.74738 4.3552997 -5.3592393 35.1076 -16.682462 -484.74738 0 1145300 -484.74745 -484.74745 0.94564404 -0.44756242 0.82975309 2.4547414 -484.74745 0 1145400 -484.74745 -484.74745 0.76120331 0.10900371 0.25368933 1.9209169 -484.74745 0 1145500 -484.74745 -484.74745 -0.33026907 -0.66133058 -0.12402167 -0.20545496 -484.74745 0 1145600 -484.74745 -484.74745 -0.023612782 -0.051894366 -0.016943758 -0.0020002208 -484.74745 0 1145700 -484.74745 -484.74745 -0.00041619899 -0.00019504145 -0.00013330552 -0.00092025001 -484.74745 0 1145800 -484.74745 -484.74745 -2.5433282e-05 4.8286072e-05 -8.167879e-05 -4.2907128e-05 -484.74745 0 1145858 -484.74745 -484.74745 9.7031796e-08 -1.5418287e-06 -1.4128509e-06 3.2457749e-06 -484.74745 0 Loop time of 14.5163 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.745538078 -484.747454483 -484.747454483 Force two-norm initial, final = 0.906765 3.42189e-09 Force max component initial, final = 0.808434 2.58527e-09 Final line search alpha, max atom move = 1 2.58527e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.541 | 12.541 | 12.541 | 0.0 | 86.40 Neigh | 0.57203 | 0.57203 | 0.57203 | 0.0 | 3.94 Comm | 0.42764 | 0.42764 | 0.42764 | 0.0 | 2.95 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.01 Other | | 0.9733 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1145858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145858 -484.86567 -484.86567 -268.95061 512.26503 -24.823034 -1294.2938 -484.86567 0 1145900 -484.86861 -484.86861 51.426076 97.36882 30.12646 26.782949 -484.86861 0 1146000 -484.86883 -484.86883 -0.74411688 -2.2197979 -14.110905 14.098353 -484.86883 0 1146100 -484.86884 -484.86884 0.52496345 0.64223577 0.47217828 0.46047629 -484.86884 0 1146200 -484.86884 -484.86884 0.31442138 1.1985949 -0.35051238 0.095181633 -484.86884 0 1146300 -484.86884 -484.86884 -0.00035512939 -0.00019037793 0.0040457019 -0.0049207121 -484.86884 0 1146400 -484.86884 -484.86884 0.00042754823 0.00036213177 0.00034455972 0.00057595319 -484.86884 0 1146500 -484.86884 -484.86884 6.1746701e-07 7.4873141e-06 -4.4032142e-06 -1.2316989e-06 -484.86884 0 1146600 -484.86884 -484.86884 1.0944799e-08 1.8421268e-08 -3.1150127e-08 4.5563257e-08 -484.86884 0 1146609 -484.86884 -484.86884 1.7638189e-08 1.2181012e-08 2.6809274e-08 1.392428e-08 -484.86884 0 Loop time of 15.2316 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.865669962 -484.868838777 -484.868838777 Force two-norm initial, final = 1.15585 5.65358e-11 Force max component initial, final = 1.03068 2.13462e-11 Final line search alpha, max atom move = 1 2.13462e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.899 | 12.899 | 12.899 | 0.0 | 84.68 Neigh | 0.74002 | 0.74002 | 0.74002 | 0.0 | 4.86 Comm | 0.54203 | 0.54203 | 0.54203 | 0.0 | 3.56 Output | 0.041255 | 0.041255 | 0.041255 | 0.0 | 0.27 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.01 Other | | 1.008 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 98 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 : 1146609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146609 -485.00985 -485.00985 -300.89677 630.256 -16.832293 -1516.114 -485.00985 0 1146700 -485.01428 -485.01428 -9.2371852 9.1911184 -10.910322 -25.992352 -485.01428 0 1146800 -485.01435 -485.01435 1.910031 2.7580976 2.7700662 0.2019291 -485.01435 0 1146900 -485.01435 -485.01435 1.1954768 -0.27562886 0.9288067 2.9332525 -485.01435 0 1147000 -485.01435 -485.01435 -0.17899904 -0.13731857 -0.24135355 -0.15832499 -485.01435 0 1147100 -485.01435 -485.01435 0.034023571 0.027182591 0.020971005 0.053917116 -485.01435 0 1147114 -485.01435 -485.01435 -0.047119966 -0.063295255 -0.01781628 -0.060248362 -485.01435 0 Loop time of 10.2433 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 = -485.009852869 -485.014346244 -485.014346244 Force two-norm initial, final = 1.36364 7.16185e-05 Force max component initial, final = 1.20708 5.03723e-05 Final line search alpha, max atom move = 1 5.03723e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7953 | 8.7953 | 8.7953 | 0.0 | 85.86 Neigh | 0.54997 | 0.54997 | 0.54997 | 0.0 | 5.37 Comm | 0.29869 | 0.29869 | 0.29869 | 0.0 | 2.92 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.01 Other | | 0.598 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1147114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147114 -485.17387 -485.17387 -372.06335 637.1429 -13.786895 -1739.546 -485.17387 0 1147200 -485.17957 -485.17957 -34.437249 -71.536494 -2.3080995 -29.467154 -485.17957 0 1147300 -485.17973 -485.17973 5.0131489 6.1608539 7.7073986 1.1711941 -485.17973 0 1147400 -485.17973 -485.17973 -1.3848336 -1.3298254 -0.043334097 -2.7813413 -485.17973 0 1147500 -485.17974 -485.17974 -0.89988327 -0.92085533 -0.83792541 -0.94086908 -485.17974 0 1147600 -485.17974 -485.17974 -0.0057242075 -0.091319767 0.0061155521 0.068031593 -485.17974 0 1147700 -485.17974 -485.17974 -0.00073163409 0.0068663388 0.0019410413 -0.011002282 -485.17974 0 1147800 -485.17974 -485.17974 -2.6457901e-05 -0.00013201975 -5.0504858e-05 0.00010315091 -485.17974 0 1147900 -485.17974 -485.17974 -2.883839e-08 -2.9876055e-08 -3.6019345e-08 -2.0619771e-08 -485.17974 0 1148000 -485.17974 -485.17974 7.1981262e-09 7.425687e-10 3.2140964e-08 -1.1289154e-08 -485.17974 0 1148005 -485.17974 -485.17974 -3.8348236e-09 -7.4963049e-10 -3.3228211e-09 -7.4320193e-09 -485.17974 0 Loop time of 17.922 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.173866755 -485.179735275 -485.179735275 Force two-norm initial, final = 1.53839 7.12132e-12 Force max component initial, final = 1.38466 5.91662e-12 Final line search alpha, max atom move = 1 5.91662e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 86.01 Neigh | 0.88188 | 0.88188 | 0.88188 | 0.0 | 4.92 Comm | 0.47568 | 0.47568 | 0.47568 | 0.0 | 2.65 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.018249 | 0.018249 | 0.018249 | 0.0 | 0.10 Other | | 1.131 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 104 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 : 1148005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148005 -485.35188 -485.35188 -376.90535 696.72618 7.0483927 -1834.4906 -485.35188 0 1148100 -485.35851 -485.35851 -3.4707024 -23.92022 -7.6350476 21.14316 -485.35851 0 1148200 -485.35865 -485.35865 -1.6474899 2.3141235 6.7947577 -14.051351 -485.35865 0 1148300 -485.35866 -485.35866 0.21923541 3.0858505 0.47212182 -2.9002661 -485.35866 0 1148400 -485.35866 -485.35866 -0.022215233 -0.65570877 -0.086786371 0.67584944 -485.35866 0 1148500 -485.35866 -485.35866 0.098732897 0.15610652 -0.4827706 0.62286278 -485.35866 0 1148600 -485.35866 -485.35866 0.020406994 0.042692117 0.038249343 -0.019720479 -485.35866 0 1148700 -485.35866 -485.35866 0.013286314 -0.0097106957 0.011977913 0.037591723 -485.35866 0 1148800 -485.35866 -485.35866 -1.8240319e-05 -0.00034973169 -3.6259536e-05 0.00033127027 -485.35866 0 1148900 -485.35866 -485.35866 -8.6860269e-07 -7.8627133e-07 -1.261317e-06 -5.582197e-07 -485.35866 0 1149000 -485.35866 -485.35866 -1.9258482e-09 -5.6168525e-10 -8.4766371e-09 3.2607777e-09 -485.35866 0 1149100 -485.35866 -485.35866 2.2492637e-09 -2.2093785e-09 7.4045608e-10 8.2167135e-09 -485.35866 0 1149111 -485.35866 -485.35866 1.0871716e-08 2.7926419e-08 -2.5130473e-08 2.9819203e-08 -485.35866 0 Loop time of 21.9974 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.351877744 -485.358656187 -485.358656187 Force two-norm initial, final = 1.63052 3.90011e-11 Force max component initial, final = 1.45985 2.37335e-11 Final line search alpha, max atom move = 1 2.37335e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 87.77 Neigh | 0.80231 | 0.80231 | 0.80231 | 0.0 | 3.65 Comm | 0.54577 | 0.54577 | 0.54577 | 0.0 | 2.48 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.039 | 0.039 | 0.039 | 0.0 | 0.18 Other | | 1.303 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 100 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 : 1149111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149111 -485.5355 -485.5355 -380.16566 656.05155 42.064296 -1838.6128 -485.5355 0 1149200 -485.54238 -485.54238 -107.23521 -99.476717 -63.839494 -158.38942 -485.54238 0 1149300 -485.54255 -485.54255 -2.3128266 -2.1767831 -3.080184 -1.6815127 -485.54255 0 1149400 -485.54255 -485.54255 0.8491979 -1.8338675 0.33678077 4.0446804 -485.54255 0 1149500 -485.54255 -485.54255 0.061636525 -0.17280683 0.052851988 0.30486441 -485.54255 0 1149600 -485.54255 -485.54255 0.00098929358 0.0028925107 0.036456193 -0.036380823 -485.54255 0 1149700 -485.54255 -485.54255 -0.00021352082 -0.0002172267 3.0703271e-05 -0.00045403904 -485.54255 0 1149800 -485.54255 -485.54255 6.1784289e-06 0.00030967336 -4.0344552e-05 -0.00025079352 -485.54255 0 1149900 -485.54255 -485.54255 1.7443837e-07 5.1416722e-07 -1.5599735e-07 1.6514524e-07 -485.54255 0 1150000 -485.54255 -485.54255 8.3018282e-09 9.7371942e-09 8.006299e-09 7.1619915e-09 -485.54255 0 1150039 -485.54255 -485.54255 5.4930614e-09 1.0737467e-09 1.0841759e-08 4.5636783e-09 -485.54255 0 Loop time of 18.6782 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.5354965 -485.542551916 -485.542551916 Force two-norm initial, final = 1.6256 9.57808e-12 Force max component initial, final = 1.46274 8.62374e-12 Final line search alpha, max atom move = 1 8.62374e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.194 | 16.194 | 16.194 | 0.0 | 86.70 Neigh | 0.77077 | 0.77077 | 0.77077 | 0.0 | 4.13 Comm | 0.48196 | 0.48196 | 0.48196 | 0.0 | 2.58 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.10 Other | | 1.212 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 102 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 : 1150039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150039 -485.71407 -485.71407 -385.5979 537.80482 73.20983 -1767.8084 -485.71407 0 1150100 -485.72036 -485.72036 -16.31873 -99.784156 124.74427 -73.916302 -485.72036 0 1150200 -485.72073 -485.72073 -5.4927761 -8.9410923 -2.5916885 -4.9455474 -485.72073 0 1150300 -485.72074 -485.72074 1.7256579 2.1049379 3.2480228 -0.17598707 -485.72074 0 1150400 -485.72074 -485.72074 0.18723981 0.26174178 0.15718022 0.14279742 -485.72074 0 1150500 -485.72074 -485.72074 0.070643332 0.09324477 0.082947045 0.035738181 -485.72074 0 1150600 -485.72074 -485.72074 -2.5837216e-06 -1.2050441e-05 -1.3248631e-05 1.7547907e-05 -485.72074 0 1150700 -485.72074 -485.72074 -2.1800052e-07 -5.3360023e-08 -3.1502977e-07 -2.8561177e-07 -485.72074 0 1150800 -485.72074 -485.72074 -3.6725625e-08 -4.4001838e-08 -1.228714e-08 -5.3887896e-08 -485.72074 0 1150818 -485.72074 -485.72074 2.1425435e-08 2.6010734e-08 2.3147744e-08 1.5117827e-08 -485.72074 0 Loop time of 15.9232 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.714067998 -485.720739923 -485.720739923 Force two-norm initial, final = 1.54224 3.28228e-11 Force max component initial, final = 1.40604 2.06776e-11 Final line search alpha, max atom move = 1 2.06776e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.502 | 13.502 | 13.502 | 0.0 | 84.80 Neigh | 0.85299 | 0.85299 | 0.85299 | 0.0 | 5.36 Comm | 0.45527 | 0.45527 | 0.45527 | 0.0 | 2.86 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.13 Modify | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.14 Other | | 1.07 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 110 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 : 1150818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150818 -485.87652 -485.87652 -338.0618 438.22247 128.67837 -1581.0862 -485.87652 0 1150900 -485.8819 -485.8819 -27.437602 -17.93804 -66.906834 2.5320664 -485.8819 0 1151000 -485.88196 -485.88196 -0.65452086 -0.25208091 -0.96465015 -0.74683152 -485.88196 0 1151100 -485.88196 -485.88196 -0.024917697 0.31226896 0.55513304 -0.94215509 -485.88196 0 1151200 -485.88196 -485.88196 -0.67349878 -0.92387069 -0.57628055 -0.52034511 -485.88196 0 1151300 -485.88196 -485.88196 0.0018761781 0.00010949554 0.00054500251 0.0049740364 -485.88196 0 1151400 -485.88196 -485.88196 -4.5015108e-05 0.00018392172 -0.00020164532 -0.00011732172 -485.88196 0 1151500 -485.88196 -485.88196 -1.0923114e-05 -7.8910438e-05 2.4849785e-05 2.1291311e-05 -485.88196 0 1151600 -485.88196 -485.88196 1.149491e-07 1.2637292e-07 1.0122604e-07 1.1724832e-07 -485.88196 0 1151607 -485.88196 -485.88196 1.6809853e-08 2.5470663e-08 7.3261448e-09 1.7632751e-08 -485.88196 0 Loop time of 15.7861 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 = -485.876520143 -485.88196102 -485.88196102 Force two-norm initial, final = 1.37373 2.61052e-11 Force max component initial, final = 1.25721 2.02444e-11 Final line search alpha, max atom move = 1 2.02444e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.797 | 13.797 | 13.797 | 0.0 | 87.40 Neigh | 0.57529 | 0.57529 | 0.57529 | 0.0 | 3.64 Comm | 0.36684 | 0.36684 | 0.36684 | 0.0 | 2.32 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.01 Other | | 1.045 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1151607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151607 -486.01022 -486.01022 -274.24556 264.31403 205.36412 -1292.4148 -486.01022 0 1151700 -486.01384 -486.01384 10.850099 -3.3915997 27.916598 8.0253005 -486.01384 0 1151800 -486.01388 -486.01388 2.9763197 2.2300247 1.464464 5.2344704 -486.01388 0 1151900 -486.01388 -486.01388 2.1778921 4.5046024 2.9433846 -0.91431065 -486.01388 0 1152000 -486.01388 -486.01388 -0.26251555 0.65210496 -1.8719076 0.43225601 -486.01388 0 1152100 -486.01388 -486.01388 0.02338357 -0.25128803 0.10065869 0.22078005 -486.01388 0 1152200 -486.01388 -486.01388 0.022050293 0.068847571 0.15777937 -0.16047607 -486.01388 0 1152300 -486.01388 -486.01388 0.010303035 -0.016323392 -0.0017706182 0.049003114 -486.01388 0 1152400 -486.01388 -486.01388 -6.8044495e-05 0.0003536795 -0.0010956045 0.0005377915 -486.01388 0 1152500 -486.01388 -486.01388 -2.2555972e-08 -1.7626355e-08 -3.0169175e-08 -1.9872386e-08 -486.01388 0 1152554 -486.01388 -486.01388 -5.4239758e-08 -6.7270156e-08 -5.434737e-09 -9.0014382e-08 -486.01388 0 Loop time of 18.8999 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.010217219 -486.013883932 -486.013883932 Force two-norm initial, final = 1.11531 9.06292e-11 Force max component initial, final = 1.02745 7.1572e-11 Final line search alpha, max atom move = 1 7.1572e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.931 | 16.931 | 16.931 | 0.0 | 89.58 Neigh | 0.50755 | 0.50755 | 0.50755 | 0.0 | 2.69 Comm | 0.52264 | 0.52264 | 0.52264 | 0.0 | 2.77 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 0.01 Other | | 0.9364 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1152554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152554 -486.1043 -486.1043 -206.39354 13.628732 264.24559 -897.05494 -486.1043 0 1152600 -486.10604 -486.10604 -41.771995 -33.160531 -61.423647 -30.731807 -486.10604 0 1152700 -486.10611 -486.10611 1.3764821 1.3818299 1.9436848 0.80393155 -486.10611 0 1152800 -486.10611 -486.10611 -0.86984635 -0.32167152 1.4141761 -3.7020436 -486.10611 0 1152900 -486.10611 -486.10611 -1.2665467 -0.93930632 -0.73111527 -2.1292184 -486.10611 0 1153000 -486.10611 -486.10611 0.0028428076 -0.012028762 0.01474922 0.005807965 -486.10611 0 1153100 -486.10611 -486.10611 0.0031582054 0.0042914655 -0.0023423072 0.0075254578 -486.10611 0 1153200 -486.10611 -486.10611 0.00016145643 0.00014756324 0.00023789657 9.8909489e-05 -486.10611 0 1153224 -486.10611 -486.10611 0.00014177397 0.00042275711 0.00010967965 -0.00010711485 -486.10611 0 Loop time of 13.34 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 = -486.104295795 -486.106111837 -486.106111837 Force two-norm initial, final = 0.781828 3.61975e-07 Force max component initial, final = 0.713023 3.35974e-07 Final line search alpha, max atom move = 1 3.35974e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.652 | 11.652 | 11.652 | 0.0 | 87.35 Neigh | 0.50709 | 0.50709 | 0.50709 | 0.0 | 3.80 Comm | 0.40919 | 0.40919 | 0.40919 | 0.0 | 3.07 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.16 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 0.7497 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1153224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153224 -486.15152 -486.15152 -100.21302 -184.69855 324.91549 -440.85601 -486.15152 0 1153300 -486.152 -486.152 -4.0886979 -29.412456 2.3907293 14.755632 -486.152 0 1153400 -486.15201 -486.15201 0.095719946 1.0551919 1.3447216 -2.1127537 -486.15201 0 1153500 -486.15201 -486.15201 -0.58007546 -0.78552957 -0.82092779 -0.13376902 -486.15201 0 1153600 -486.15202 -486.15202 1.3927253 2.4033413 1.4325015 0.34233323 -486.15202 0 1153700 -486.15202 -486.15202 -0.080608292 -0.075693176 -0.069182805 -0.096948894 -486.15202 0 1153800 -486.15202 -486.15202 -0.016183653 -0.019791157 -0.026847478 -0.001912324 -486.15202 0 1153900 -486.15202 -486.15202 -0.00018766648 -0.00060396741 -8.835129e-05 0.00012931927 -486.15202 0 1154000 -486.15202 -486.15202 -1.032928e-07 -1.228192e-07 -8.0746039e-08 -1.0631315e-07 -486.15202 0 1154052 -486.15202 -486.15202 1.0795933e-08 2.428769e-08 1.2826075e-08 -4.725965e-09 -486.15202 0 Loop time of 16.3479 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.151521118 -486.152015131 -486.152015131 Force two-norm initial, final = 0.475933 2.33307e-11 Force max component initial, final = 0.350371 1.93027e-11 Final line search alpha, max atom move = 1 1.93027e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.365 | 14.365 | 14.365 | 0.0 | 87.87 Neigh | 0.44251 | 0.44251 | 0.44251 | 0.0 | 2.71 Comm | 0.58852 | 0.58852 | 0.58852 | 0.0 | 3.60 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.01 Other | | 0.9499 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1154052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154052 -486.15064 -486.15064 -7.8817562 -430.17889 406.04624 0.48738044 -486.15064 0 1154100 -486.15073 -486.15073 -0.73519302 -1.0197767 0.71944797 -1.9052503 -486.15073 0 1154200 -486.15073 -486.15073 -0.0034458038 -0.049874447 0.018830074 0.020706962 -486.15073 0 1154300 -486.15073 -486.15073 0.0027293784 0.0054900754 0.0048513924 -0.0021533327 -486.15073 0 1154380 -486.15073 -486.15073 -2.1622089e-05 -0.0012310935 0.0017434375 -0.00057721027 -486.15073 0 Loop time of 6.37694 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.150644791 -486.150733999 -486.150733999 Force two-norm initial, final = 0.471349 2.77514e-06 Force max component initial, final = 0.341865 1.38528e-06 Final line search alpha, max atom move = 1 1.38528e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7414 | 5.7414 | 5.7414 | 0.0 | 90.03 Neigh | 0.024546 | 0.024546 | 0.024546 | 0.0 | 0.38 Comm | 0.157 | 0.157 | 0.157 | 0.0 | 2.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.4531 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1154380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154380 -486.10617 -486.10617 101.78361 -602.03319 457.33452 450.0495 -486.10617 0 1154400 -486.10668 -486.10668 -12.360723 -16.204576 -16.411448 -4.466144 -486.10668 0 1154500 -486.10673 -486.10673 -0.7639804 0.11609981 -1.8055798 -0.6024612 -486.10673 0 1154600 -486.10673 -486.10673 -0.06077142 0.28076698 -0.33128765 -0.13179359 -486.10673 0 1154700 -486.10673 -486.10673 0.083691049 0.041616241 -0.047590105 0.25704701 -486.10673 0 1154800 -486.10673 -486.10673 0.0011546264 0.012295594 -0.011499395 0.002667681 -486.10673 0 1154809 -486.10673 -486.10673 -0.056111439 -0.093785156 -0.018694806 -0.055854357 -486.10673 0 Loop time of 8.52805 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106169238 -486.106732955 -486.106732955 Force two-norm initial, final = 0.710263 8.86465e-05 Force max component initial, final = 0.478437 7.45547e-05 Final line search alpha, max atom move = 1 7.45547e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5999 | 7.5999 | 7.5999 | 0.0 | 89.12 Neigh | 0.21909 | 0.21909 | 0.21909 | 0.0 | 2.57 Comm | 0.23298 | 0.23298 | 0.23298 | 0.0 | 2.73 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.25 Other | | 0.4544 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1154809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154809 -486.02768 -486.02768 153.09806 -779.43373 475.75826 762.96966 -486.02768 0 1154900 -486.02913 -486.02913 14.389863 10.97608 16.834572 15.358938 -486.02913 0 1155000 -486.02913 -486.02913 -0.10690726 -0.96302973 0.47023292 0.17207503 -486.02913 0 1155100 -486.02913 -486.02913 0.023057241 0.038588686 0.14627351 -0.11569047 -486.02913 0 1155200 -486.02913 -486.02913 -0.032502254 -0.015810558 -0.045026278 -0.036669925 -486.02913 0 1155210 -486.02913 -486.02913 0.011032619 0.010719991 0.012031803 0.010346063 -486.02913 0 Loop time of 7.98654 on 1 procs for 401 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.02767615 -486.029130442 -486.029130442 Force two-norm initial, final = 0.969427 1.85975e-05 Force max component initial, final = 0.619454 9.56109e-06 Final line search alpha, max atom move = 1 9.56109e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0186 | 7.0186 | 7.0186 | 0.0 | 87.88 Neigh | 0.25502 | 0.25502 | 0.25502 | 0.0 | 3.19 Comm | 0.29998 | 0.29998 | 0.29998 | 0.0 | 3.76 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.27 Other | | 0.3914 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1155210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155210 -485.92681 -485.92681 223.40086 -841.82314 476.48162 1035.5441 -485.92681 0 1155300 -485.92916 -485.92916 -13.710317 -61.565258 -3.8266526 24.26096 -485.92916 0 1155400 -485.92917 -485.92917 0.6687923 -0.23230453 3.2498126 -1.0111312 -485.92917 0 1155500 -485.92917 -485.92917 0.3214022 0.15545704 0.54002584 0.26872373 -485.92917 0 1155600 -485.92917 -485.92917 -0.10484181 -0.12914647 -0.20678327 0.021404297 -485.92917 0 1155700 -485.92917 -485.92917 7.8212434e-05 -0.00042373327 -0.00067040353 0.0013287741 -485.92917 0 1155706 -485.92917 -485.92917 6.2370163e-05 -0.0012500656 0.0019417286 -0.0005045525 -485.92917 0 Loop time of 9.98417 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.926806124 -485.92916696 -485.92916696 Force two-norm initial, final = 1.15937 2.20975e-06 Force max component initial, final = 0.82307 1.54321e-06 Final line search alpha, max atom move = 1 1.54321e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6411 | 8.6411 | 8.6411 | 0.0 | 86.55 Neigh | 0.47453 | 0.47453 | 0.47453 | 0.0 | 4.75 Comm | 0.16238 | 0.16238 | 0.16238 | 0.0 | 1.63 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.7048 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1155706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155706 -485.81573 -485.81573 248.92645 -854.33344 450.53693 1150.5759 -485.81573 0 1155800 -485.81853 -485.81853 -11.634456 -29.44244 -5.3488036 -0.11212521 -485.81853 0 1155900 -485.81854 -485.81854 -0.40614032 0.53448043 -0.4110155 -1.3418859 -485.81854 0 1156000 -485.81854 -485.81854 -0.12857885 0.084336501 -0.037847931 -0.43222511 -485.81854 0 1156100 -485.81854 -485.81854 0.00063305261 -0.0078351432 0.0095668982 0.00016740282 -485.81854 0 1156111 -485.81854 -485.81854 -0.0041626513 -0.016927365 0.024442191 -0.02000278 -485.81854 0 Loop time of 8.27553 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.815732544 -485.818542488 -485.818542488 Force two-norm initial, final = 1.2322 3.85659e-05 Force max component initial, final = 0.914619 1.94289e-05 Final line search alpha, max atom move = 1 1.94289e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9946 | 6.9946 | 6.9946 | 0.0 | 84.52 Neigh | 0.4871 | 0.4871 | 0.4871 | 0.0 | 5.89 Comm | 0.24194 | 0.24194 | 0.24194 | 0.0 | 2.92 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.01 Other | | 0.5508 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1156111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156111 -485.70534 -485.70534 238.537 -819.12145 401.00397 1133.7285 -485.70534 0 1156200 -485.70805 -485.70805 9.7682541 11.865512 -24.330245 41.769494 -485.70805 0 1156300 -485.70806 -485.70806 1.2213255 1.5627643 1.7189866 0.38222552 -485.70806 0 1156400 -485.70806 -485.70806 0.13695856 0.38434905 0.20086505 -0.17433841 -485.70806 0 1156500 -485.70806 -485.70806 -5.6482241e-05 -0.0077039755 0.0075861636 -5.1634813e-05 -485.70806 0 1156600 -485.70806 -485.70806 1.621804e-05 2.7241491e-05 1.0644971e-05 1.0767656e-05 -485.70806 0 1156700 -485.70806 -485.70806 -5.5695572e-07 -3.2135968e-07 -8.0494015e-07 -5.4456731e-07 -485.70806 0 1156800 -485.70806 -485.70806 4.9255255e-08 4.2085532e-08 7.8556505e-08 2.7123726e-08 -485.70806 0 1156900 -485.70806 -485.70806 -2.1873476e-08 -8.3066254e-09 -1.4139421e-08 -4.3174383e-08 -485.70806 0 1156971 -485.70806 -485.70806 1.1821634e-09 6.6825619e-09 7.427916e-09 -1.0563988e-08 -485.70806 0 Loop time of 16.8883 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.70534448 -485.708063644 -485.708063644 Force two-norm initial, final = 1.1957 1.18979e-11 Force max component initial, final = 0.901361 8.39774e-12 Final line search alpha, max atom move = 1 8.39774e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.084 | 15.084 | 15.084 | 0.0 | 89.32 Neigh | 0.46338 | 0.46338 | 0.46338 | 0.0 | 2.74 Comm | 0.26429 | 0.26429 | 0.26429 | 0.0 | 1.56 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.13 Other | | 1.054 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1156971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156971 -485.60434 -485.60434 220.91431 -724.65647 342.41245 1044.9869 -485.60434 0 1157000 -485.60641 -485.60641 51.671394 89.603074 39.626681 25.784427 -485.60641 0 1157100 -485.60659 -485.60659 14.509285 3.0140913 26.73476 13.779003 -485.60659 0 1157200 -485.6066 -485.6066 -0.86040396 -5.1341357 3.6909626 -1.1380387 -485.6066 0 1157300 -485.6066 -485.6066 -0.47175463 0.019946815 1.8683938 -3.3036045 -485.6066 0 1157400 -485.6066 -485.6066 -0.013633017 -0.18519939 -0.052683426 0.19698377 -485.6066 0 1157500 -485.6066 -485.6066 -0.0023011811 -0.00010057268 -0.00365424 -0.0031487305 -485.6066 0 1157600 -485.6066 -485.6066 -7.6716458e-07 -3.0323907e-07 3.2661468e-06 -5.2644014e-06 -485.6066 0 1157700 -485.6066 -485.6066 -3.7463388e-06 -1.5676406e-06 -5.9816582e-06 -3.6897176e-06 -485.6066 0 1157769 -485.6066 -485.6066 -8.4029443e-10 -1.1739967e-08 2.7509613e-09 6.4681226e-09 -485.6066 0 Loop time of 15.9225 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.604336186 -485.606598121 -485.606598121 Force two-norm initial, final = 1.08322 1.34358e-11 Force max component initial, final = 0.830929 9.3387e-12 Final line search alpha, max atom move = 1 9.3387e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 88.34 Neigh | 0.61011 | 0.61011 | 0.61011 | 0.0 | 3.83 Comm | 0.38033 | 0.38033 | 0.38033 | 0.0 | 2.39 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.038382 | 0.038382 | 0.038382 | 0.0 | 0.24 Other | | 0.8279 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1157769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157769 -485.51966 -485.51966 190.9634 -590.91278 268.33106 895.4719 -485.51966 0 1157800 -485.52112 -485.52112 12.668186 -110.24815 41.133628 107.11908 -485.52112 0 1157900 -485.52126 -485.52126 -3.1048142 -10.070124 1.3277048 -0.57202353 -485.52126 0 1158000 -485.52126 -485.52126 0.036655936 0.20906314 -0.22314966 0.12405433 -485.52126 0 1158100 -485.52126 -485.52126 0.018838715 -0.022555119 -0.019040393 0.098111656 -485.52126 0 1158200 -485.52126 -485.52126 -8.7989889e-05 0.00022088161 -0.00076214335 0.00027729207 -485.52126 0 1158300 -485.52126 -485.52126 4.6617288e-08 -1.9928841e-07 -2.9693426e-07 6.3607454e-07 -485.52126 0 1158393 -485.52126 -485.52126 1.7807834e-10 -3.2727537e-09 1.0969594e-08 -7.1626049e-09 -485.52126 0 Loop time of 12.3575 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.519664381 -485.521264348 -485.521264348 Force two-norm initial, final = 0.909744 1.78468e-11 Force max component initial, final = 0.712139 8.72391e-12 Final line search alpha, max atom move = 1 8.72391e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 88.48 Neigh | 0.40086 | 0.40086 | 0.40086 | 0.0 | 3.24 Comm | 0.3315 | 0.3315 | 0.3315 | 0.0 | 2.68 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.6901 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1158393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158393 -485.45641 -485.45641 144.51706 -432.13855 204.71223 660.97751 -485.45641 0 1158400 -485.45702 -485.45702 -21.45056 -222.82504 14.578867 143.89449 -485.45702 0 1158500 -485.4573 -485.4573 -0.094579636 -0.21212743 3.26413 -3.3357415 -485.4573 0 1158600 -485.4573 -485.4573 -0.76075495 -0.87739977 -1.0181377 -0.38672738 -485.4573 0 1158700 -485.4573 -485.4573 -1.0408118 -1.411648 -0.8844245 -0.826363 -485.4573 0 1158800 -485.4573 -485.4573 0.042419422 0.14371276 0.059992191 -0.076446682 -485.4573 0 1158900 -485.4573 -485.4573 0.01870903 0.01543099 0.016812709 0.02388339 -485.4573 0 1159000 -485.4573 -485.4573 0.010377877 0.0066271439 0.019566282 0.0049402049 -485.4573 0 1159100 -485.4573 -485.4573 -0.00016116671 -0.00016961363 -0.00018180816 -0.00013207833 -485.4573 0 1159200 -485.4573 -485.4573 5.1422345e-08 -1.8466321e-07 1.0084285e-06 -6.6949829e-07 -485.4573 0 1159300 -485.4573 -485.4573 5.1388439e-08 1.0993468e-07 7.8456518e-09 3.6384988e-08 -485.4573 0 1159306 -485.4573 -485.4573 5.5033263e-09 1.0960133e-09 4.8577773e-09 1.0556188e-08 -485.4573 0 Loop time of 17.7165 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 = -485.456413263 -485.457302316 -485.457302316 Force two-norm initial, final = 0.671839 1.3953e-11 Force max component initial, final = 0.525717 8.3955e-12 Final line search alpha, max atom move = 1 8.3955e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.649 | 15.649 | 15.649 | 0.0 | 88.33 Neigh | 0.33956 | 0.33956 | 0.33956 | 0.0 | 1.92 Comm | 0.55982 | 0.55982 | 0.55982 | 0.0 | 3.16 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.13 Other | | 1.145 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1159306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159306 -485.41788 -485.41788 114.33096 -228.34836 138.43478 432.90645 -485.41788 0 1159400 -485.41824 -485.41824 -2.0179603 -1.7061737 -1.3731448 -2.9745623 -485.41824 0 1159500 -485.41824 -485.41824 -4.2748645 1.6717108 -1.2110768 -13.285228 -485.41824 0 1159600 -485.41824 -485.41824 0.040012169 0.0035475206 0.092917345 0.023571642 -485.41824 0 1159700 -485.41824 -485.41824 3.9857242e-07 -2.3114435e-05 5.7858874e-05 -3.3548723e-05 -485.41824 0 1159800 -485.41824 -485.41824 2.5847247e-08 5.8149448e-07 -4.4111578e-07 -6.2836959e-08 -485.41824 0 1159888 -485.41824 -485.41824 8.0571969e-09 3.8597131e-09 -3.8739926e-11 2.0350618e-08 -485.41824 0 Loop time of 11.1923 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 = -485.41788088 -485.418243948 -485.418243948 Force two-norm initial, final = 0.419033 2.25624e-11 Force max component initial, final = 0.34435 1.61872e-11 Final line search alpha, max atom move = 1 1.61872e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9963 | 9.9963 | 9.9963 | 0.0 | 89.31 Neigh | 0.1034 | 0.1034 | 0.1034 | 0.0 | 0.92 Comm | 0.38116 | 0.38116 | 0.38116 | 0.0 | 3.41 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.7099 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1159888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159888 -485.40563 -485.40563 32.497453 -73.334677 41.129244 129.69779 -485.40563 0 1159900 -485.40566 -485.40566 2.9345383 1.0530796 1.4198596 6.3306756 -485.40566 0 1160000 -485.40567 -485.40567 -1.4100423 -2.0189815 -3.6857453 1.4745999 -485.40567 0 1160100 -485.40567 -485.40567 -0.85602141 -4.8863815 2.3560624 -0.037745175 -485.40567 0 1160200 -485.40567 -485.40567 -0.081042901 -0.025114113 -0.16898679 -0.049027798 -485.40567 0 1160300 -485.40567 -485.40567 -0.0022020079 0.0062922398 -0.012098596 -0.00079966726 -485.40567 0 1160400 -485.40567 -485.40567 -6.794242e-07 -4.8318035e-06 2.8627831e-06 -6.9252137e-08 -485.40567 0 1160500 -485.40567 -485.40567 2.2430928e-08 -3.5708779e-09 3.6184879e-08 3.4678783e-08 -485.40567 0 1160519 -485.40567 -485.40567 -3.1510183e-09 5.1935926e-09 -8.1378369e-09 -6.5088104e-09 -485.40567 0 Loop time of 12.0557 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.40562721 -485.405672815 -485.405672815 Force two-norm initial, final = 0.12913 1.71825e-11 Force max component initial, final = 0.103174 6.47364e-12 Final line search alpha, max atom move = 1 6.47364e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 90.81 Neigh | 0.034001 | 0.034001 | 0.034001 | 0.0 | 0.28 Comm | 0.25012 | 0.25012 | 0.25012 | 0.0 | 2.07 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.18 Other | | 0.8012 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1160519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160519 -485.41993 -485.41993 -20.85066 110.97799 -45.60751 -127.92246 -485.41993 0 1160600 -485.41998 -485.41998 -3.2454792 -2.9365615 -4.0406984 -2.7591778 -485.41998 0 1160700 -485.41998 -485.41998 1.617492 1.3242036 1.8877296 1.6405428 -485.41998 0 1160800 -485.41998 -485.41998 -0.33792216 -0.9075553 -0.91524174 0.80903055 -485.41998 0 1160900 -485.41998 -485.41998 -0.033770055 0.14916373 -0.088838338 -0.16163555 -485.41998 0 1161000 -485.41998 -485.41998 0.025232839 0.022330264 0.029879281 0.023488973 -485.41998 0 1161100 -485.41998 -485.41998 -2.1546982e-05 -2.1058911e-05 -2.4160467e-05 -1.9421567e-05 -485.41998 0 1161164 -485.41998 -485.41998 -1.3548177e-07 3.2593659e-07 8.2004628e-07 -1.5524282e-06 -485.41998 0 Loop time of 12.5751 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.419928371 -485.419982154 -485.419982154 Force two-norm initial, final = 0.146266 3.71521e-09 Force max component initial, final = 0.101764 1.23499e-09 Final line search alpha, max atom move = 1 1.23499e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.31 | 11.31 | 11.31 | 0.0 | 89.94 Neigh | 0.26228 | 0.26228 | 0.26228 | 0.0 | 2.09 Comm | 0.29832 | 0.29832 | 0.29832 | 0.0 | 2.37 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.17 Other | | 0.6823 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161164 -485.46036 -485.46036 -73.142654 285.8659 -122.2541 -383.03976 -485.46036 0 1161200 -485.4607 -485.4607 -20.272622 -7.8577371 -21.196159 -31.76397 -485.4607 0 1161300 -485.46072 -485.46072 2.5133998 3.3998198 -3.656697 7.7970767 -485.46072 0 1161400 -485.46072 -485.46072 0.085660419 0.94730804 -0.16118546 -0.52914132 -485.46072 0 1161500 -485.46072 -485.46072 0.0133778 -0.0022609231 0.11108248 -0.068688155 -485.46072 0 1161600 -485.46072 -485.46072 -3.4946614e-05 -6.5402146e-05 -6.0854251e-05 2.1416556e-05 -485.46072 0 1161700 -485.46072 -485.46072 3.8793822e-08 5.3294156e-08 1.7635047e-07 -1.1326316e-07 -485.46072 0 1161768 -485.46072 -485.46072 2.843671e-11 4.8372623e-09 7.5370743e-09 -1.2289026e-08 -485.46072 0 Loop time of 11.8168 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.460364589 -485.460721635 -485.460721635 Force two-norm initial, final = 0.407675 1.35528e-11 Force max component initial, final = 0.304706 9.77623e-12 Final line search alpha, max atom move = 1 9.77623e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 89.07 Neigh | 0.25535 | 0.25535 | 0.25535 | 0.0 | 2.16 Comm | 0.22649 | 0.22649 | 0.22649 | 0.0 | 1.92 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.01 Other | | 0.8076 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1161768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161768 -485.52498 -485.52498 -128.49995 444.21765 -197.48299 -632.2345 -485.52498 0 1161800 -485.52582 -485.52582 -12.06246 -9.7512011 -38.281144 11.844966 -485.52582 0 1161900 -485.52588 -485.52588 7.8476964 11.362296 2.3172708 9.863522 -485.52588 0 1162000 -485.52588 -485.52588 0.7433247 -0.14036866 1.0230072 1.3473356 -485.52588 0 1162100 -485.52588 -485.52588 -0.07322578 -0.0792002 0.44281145 -0.58328859 -485.52588 0 1162200 -485.52588 -485.52588 -0.097491359 -0.018711772 -0.0046943219 -0.26906798 -485.52588 0 1162300 -485.52588 -485.52588 0.0075808901 -0.021524575 0.01871337 0.025553875 -485.52588 0 1162400 -485.52588 -485.52588 0.0003609125 0.00029637085 0.00029054231 0.00049582434 -485.52588 0 1162500 -485.52588 -485.52588 5.8557721e-07 5.6009865e-06 3.2304124e-05 -3.6148378e-05 -485.52588 0 1162600 -485.52588 -485.52588 -4.2384533e-09 1.5483913e-09 1.6273629e-08 -3.053738e-08 -485.52588 0 1162607 -485.52588 -485.52588 -5.585064e-08 -3.4321949e-08 -3.8084309e-08 -9.5145663e-08 -485.52588 0 Loop time of 16.3876 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 = -485.524977147 -485.52587746 -485.52587746 Force two-norm initial, final = 0.657805 8.79838e-11 Force max component initial, final = 0.502912 7.56886e-11 Final line search alpha, max atom move = 1 7.56886e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 87.48 Neigh | 0.56741 | 0.56741 | 0.56741 | 0.0 | 3.46 Comm | 0.3966 | 0.3966 | 0.3966 | 0.0 | 2.42 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.14 Other | | 1.065 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1162607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162607 -485.61037 -485.61037 -167.45173 592.87374 -252.1595 -843.06942 -485.61037 0 1162700 -485.61193 -485.61193 -2.4009293 -6.676414 -2.0743461 1.5479723 -485.61193 0 1162800 -485.61194 -485.61194 1.8391988 0.3615971 4.1748855 0.98111379 -485.61194 0 1162900 -485.61194 -485.61194 -0.017693541 -0.011609498 -0.012285935 -0.02918519 -485.61194 0 1163000 -485.61194 -485.61194 0.0020503486 0.0023334945 0.002240707 0.0015768445 -485.61194 0 1163100 -485.61194 -485.61194 -4.5630064e-06 -4.6453255e-06 -4.3146901e-06 -4.7290035e-06 -485.61194 0 1163200 -485.61194 -485.61194 2.2749025e-09 1.6931065e-08 1.2790506e-09 -1.1385409e-08 -485.61194 0 1163216 -485.61194 -485.61194 -2.7698783e-09 -4.1520985e-09 -2.376791e-08 1.9610373e-08 -485.61194 0 Loop time of 12.1083 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.610366799 -485.611941204 -485.611941204 Force two-norm initial, final = 0.874066 2.77697e-11 Force max component initial, final = 0.670563 1.89044e-11 Final line search alpha, max atom move = 1 1.89044e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 85.33 Neigh | 0.55806 | 0.55806 | 0.55806 | 0.0 | 4.61 Comm | 0.46106 | 0.46106 | 0.46106 | 0.0 | 3.81 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.7561 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1163216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163216 -485.71159 -485.71159 -203.29618 708.43665 -319.87792 -998.44728 -485.71159 0 1163300 -485.71377 -485.71377 57.887344 13.558672 23.517314 136.58605 -485.71377 0 1163400 -485.7138 -485.7138 1.6436457 -0.36104102 -1.1277294 6.4197075 -485.7138 0 1163500 -485.7138 -485.7138 -1.9466882 -6.5046153 -0.53232108 1.1968718 -485.7138 0 1163600 -485.7138 -485.7138 -0.093810036 -0.10854392 -0.13702483 -0.035861354 -485.7138 0 1163700 -485.7138 -485.7138 -0.11939306 -0.13630797 -0.097048575 -0.12482263 -485.7138 0 1163800 -485.7138 -485.7138 -0.0043967419 -0.0019609331 0.0019924871 -0.01322178 -485.7138 0 1163880 -485.7138 -485.7138 -0.00030156084 -0.00027349983 -0.00038173677 -0.00024944592 -485.7138 0 Loop time of 13.3413 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.711585475 -485.713797505 -485.713797505 Force two-norm initial, final = 1.04121 4.925e-07 Force max component initial, final = 0.794056 3.03591e-07 Final line search alpha, max atom move = 1 3.03591e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 85.56 Neigh | 0.70474 | 0.70474 | 0.70474 | 0.0 | 5.28 Comm | 0.46826 | 0.46826 | 0.46826 | 0.0 | 3.51 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.01 Other | | 0.7523 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1163880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163880 -485.82163 -485.82163 -239.95473 770.62736 -380.66375 -1109.8278 -485.82163 0 1163900 -485.82395 -485.82395 -131.68998 -117.62178 -214.01558 -63.432587 -485.82395 0 1164000 -485.82431 -485.82431 4.9679597 2.1983199 -4.1705606 16.87612 -485.82431 0 1164100 -485.82431 -485.82431 -0.75021918 -1.0139816 -0.0051404553 -1.2315354 -485.82431 0 1164200 -485.82431 -485.82431 -0.50719906 -0.89196026 0.91289667 -1.5425336 -485.82431 0 1164300 -485.82431 -485.82431 6.5554745e-05 0.062679372 -0.026700627 -0.035782081 -485.82431 0 1164400 -485.82431 -485.82431 0.0010072494 -0.011020801 0.0040356607 0.010006889 -485.82431 0 1164407 -485.82431 -485.82431 -0.0082315449 -0.022826832 0.027261251 -0.029129054 -485.82431 0 Loop time of 10.6234 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.821634931 -485.824308555 -485.824308555 Force two-norm initial, final = 1.15322 3.67167e-05 Force max component initial, final = 0.882515 2.31658e-05 Final line search alpha, max atom move = 1 2.31658e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1031 | 9.1031 | 9.1031 | 0.0 | 85.69 Neigh | 0.57099 | 0.57099 | 0.57099 | 0.0 | 5.37 Comm | 0.29726 | 0.29726 | 0.29726 | 0.0 | 2.80 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.6506 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1164407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164407 -485.93141 -485.93141 -232.45038 819.33419 -435.65258 -1081.0327 -485.93141 0 1164500 -485.93404 -485.93404 16.389862 51.081563 13.042372 -14.954349 -485.93404 0 1164600 -485.9341 -485.9341 -1.6916724 -4.675383 -4.3194738 3.9198394 -485.9341 0 1164700 -485.9341 -485.9341 -0.94782615 -0.29775277 -1.6987305 -0.8469952 -485.9341 0 1164800 -485.9341 -485.9341 -0.78559756 -0.66766327 -0.69213583 -0.99699357 -485.9341 0 1164900 -485.9341 -485.9341 -0.00016987284 -0.00050284498 -0.00019110108 0.00018432754 -485.9341 0 Loop time of 10.2979 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.931407917 -485.934099114 -485.934099114 Force two-norm initial, final = 1.16865 1.11571e-06 Force max component initial, final = 0.859488 3.99605e-07 Final line search alpha, max atom move = 1 3.99605e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6439 | 8.6439 | 8.6439 | 0.0 | 83.94 Neigh | 0.78903 | 0.78903 | 0.78903 | 0.0 | 7.66 Comm | 0.28569 | 0.28569 | 0.28569 | 0.0 | 2.77 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.578 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 110 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 : 1164900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164900 -486.03032 -486.03032 -220.56655 789.37794 -463.45531 -987.62229 -486.03032 0 1165000 -486.03252 -486.03252 1.1262281 -1.9241212 0.84893547 4.4538702 -486.03252 0 1165100 -486.03254 -486.03254 0.5328058 -0.98446896 0.57631611 2.0065703 -486.03254 0 1165200 -486.03254 -486.03254 -1.4509228 -1.3171063 -0.74848474 -2.2871773 -486.03254 0 1165300 -486.03254 -486.03254 -0.050683412 -0.035767758 -0.04170689 -0.074575589 -486.03254 0 1165400 -486.03254 -486.03254 -0.009471558 -0.02033174 0.0022978862 -0.01038082 -486.03254 0 1165500 -486.03254 -486.03254 -0.0008261501 -0.0012999688 -0.0010834123 -9.5069156e-05 -486.03254 0 1165600 -486.03254 -486.03254 -1.6238256e-05 -1.4229851e-05 -1.3898317e-05 -2.0586601e-05 -486.03254 0 1165700 -486.03254 -486.03254 -5.4257912e-08 -4.3245574e-08 -1.0663127e-07 -1.2896887e-08 -486.03254 0 1165754 -486.03254 -486.03254 -7.0290111e-09 -1.5532082e-08 -4.1161555e-09 -1.4387959e-09 -486.03254 0 Loop time of 16.7249 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.030315108 -486.032541486 -486.032541486 Force two-norm initial, final = 1.10133 1.72972e-11 Force max component initial, final = 0.785102 1.23414e-11 Final line search alpha, max atom move = 1 1.23414e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.568 | 14.568 | 14.568 | 0.0 | 87.10 Neigh | 0.64522 | 0.64522 | 0.64522 | 0.0 | 3.86 Comm | 0.39143 | 0.39143 | 0.39143 | 0.0 | 2.34 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.12 Modify | 0.0019169 | 0.0019169 | 0.0019169 | 0.0 | 0.01 Other | | 1.098 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1165754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165754 -486.10619 -486.10619 -159.93575 731.34085 -462.51778 -748.63032 -486.10619 0 1165800 -486.10746 -486.10746 15.741337 11.992763 -13.369795 48.601044 -486.10746 0 1165900 -486.10757 -486.10757 -1.2255342 -1.1954592 7.3154219 -9.7965654 -486.10757 0 1166000 -486.10757 -486.10757 -1.3695065 -0.46841192 -0.68324029 -2.9568674 -486.10757 0 1166100 -486.10757 -486.10757 -0.058196596 -0.23082101 -0.032759905 0.088991124 -486.10757 0 1166200 -486.10757 -486.10757 -0.050851561 -0.092111581 -0.29813303 0.23768993 -486.10757 0 1166300 -486.10757 -486.10757 0.021208862 0.014128956 0.0056211513 0.043876479 -486.10757 0 1166400 -486.10757 -486.10757 0.00097545513 0.0011178605 0.001613654 0.00019485091 -486.10757 0 1166500 -486.10757 -486.10757 0.00017075078 -8.5751537e-05 0.00041079372 0.00018721015 -486.10757 0 1166600 -486.10757 -486.10757 1.3820879e-08 5.3253535e-09 9.9437653e-09 2.6193518e-08 -486.10757 0 1166624 -486.10757 -486.10757 7.9908582e-09 1.4903485e-08 6.6624536e-09 2.4066362e-09 -486.10757 0 Loop time of 16.9181 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.106194326 -486.107573935 -486.107573935 Force two-norm initial, final = 0.931004 1.59935e-11 Force max component initial, final = 0.595038 1.18409e-11 Final line search alpha, max atom move = 1 1.18409e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.967 | 14.967 | 14.967 | 0.0 | 88.46 Neigh | 0.41751 | 0.41751 | 0.41751 | 0.0 | 2.47 Comm | 0.35018 | 0.35018 | 0.35018 | 0.0 | 2.07 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.06306 | 0.06306 | 0.06306 | 0.0 | 0.37 Other | | 1.12 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 1166624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166624 -486.14793 -486.14793 -79.128221 595.92244 -437.47971 -395.8274 -486.14793 0 1166700 -486.1484 -486.1484 -4.4246548 -15.375147 4.558382 -2.4571995 -486.1484 0 1166800 -486.14841 -486.14841 3.049 1.162305 9.0088499 -1.024155 -486.14841 0 1166900 -486.14841 -486.14841 -0.43159507 0.25240344 -0.36314425 -1.1840444 -486.14841 0 1167000 -486.14841 -486.14841 0.058461012 0.17490571 -0.3121835 0.31266082 -486.14841 0 1167100 -486.14841 -486.14841 0.00066640514 0.0013573796 0.0013365537 -0.00069471784 -486.14841 0 1167200 -486.14841 -486.14841 4.8868458e-05 -0.00015437607 0.00021263769 8.8343764e-05 -486.14841 0 1167300 -486.14841 -486.14841 8.2420911e-07 1.1819992e-06 2.2173207e-07 1.068896e-06 -486.14841 0 1167357 -486.14841 -486.14841 9.7137553e-08 7.8427599e-08 4.1581681e-08 1.7140338e-07 -486.14841 0 Loop time of 14.1713 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 = -486.147930095 -486.148408877 -486.148408877 Force two-norm initial, final = 0.67577 2.19179e-10 Force max component initial, final = 0.47361 1.36231e-10 Final line search alpha, max atom move = 1 1.36231e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 86.27 Neigh | 0.24919 | 0.24919 | 0.24919 | 0.0 | 1.76 Comm | 0.50847 | 0.50847 | 0.50847 | 0.0 | 3.59 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.13 Other | | 1.169 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1167357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167357 -486.14574 -486.14574 -6.3428186 387.67157 -405.6526 -1.0474296 -486.14574 0 1167400 -486.14583 -486.14583 -0.15078409 -10.153252 5.59102 4.1098795 -486.14583 0 1167500 -486.14583 -486.14583 0.099679937 0.30658078 0.91163498 -0.91917596 -486.14583 0 1167600 -486.14583 -486.14583 -0.18830771 -1.08604 -0.54916798 1.0702848 -486.14583 0 1167700 -486.14583 -486.14583 0.11448556 -0.11607432 0.0012711523 0.45825986 -486.14583 0 1167800 -486.14583 -486.14583 0.00027956986 0.0066123108 0.0043989056 -0.010172507 -486.14583 0 1167882 -486.14583 -486.14583 -0.00022434294 7.1078953e-05 -0.00048253908 -0.00026156869 -486.14583 0 Loop time of 10.0437 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.145743315 -486.145832535 -486.145832535 Force two-norm initial, final = 0.447304 4.62266e-07 Force max component initial, final = 0.322378 3.83542e-07 Final line search alpha, max atom move = 1 3.83542e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5327 | 8.5327 | 8.5327 | 0.0 | 84.96 Neigh | 0.074652 | 0.074652 | 0.074652 | 0.0 | 0.74 Comm | 0.4212 | 0.4212 | 0.4212 | 0.0 | 4.19 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.01 Other | | 1.014 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1167882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167882 -486.0954 -486.0954 103.78151 170.35926 -348.37345 489.35873 -486.0954 0 1167900 -486.09593 -486.09593 1.0767695 0.34873389 10.369772 -7.4881969 -486.09593 0 1168000 -486.09599 -486.09599 -8.425906 -13.479727 1.5188587 -13.31685 -486.09599 0 1168100 -486.09599 -486.09599 -2.0017101 -0.73995781 -3.9969616 -1.268211 -486.09599 0 1168200 -486.09599 -486.09599 0.030208575 -0.22618568 0.11610482 0.20070659 -486.09599 0 1168300 -486.09599 -486.09599 0.13646326 0.17185005 0.090639812 0.1468999 -486.09599 0 1168400 -486.09599 -486.09599 -0.0031540164 -0.018228437 -0.015368847 0.024135235 -486.09599 0 1168500 -486.09599 -486.09599 -0.00085011196 -0.0007525043 0.001354863 -0.0031526946 -486.09599 0 1168600 -486.09599 -486.09599 -0.0014593591 -0.0014526041 -0.0014729384 -0.001452535 -486.09599 0 1168632 -486.09599 -486.09599 1.8468524e-07 1.3779732e-06 -9.0743694e-07 8.3519505e-08 -486.09599 0 Loop time of 14.4491 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.095403324 -486.095994758 -486.095994758 Force two-norm initial, final = 0.515248 1.12433e-08 Force max component initial, final = 0.388899 2.80654e-09 Final line search alpha, max atom move = 1 2.80654e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.603 | 12.603 | 12.603 | 0.0 | 87.22 Neigh | 0.25441 | 0.25441 | 0.25441 | 0.0 | 1.76 Comm | 0.43687 | 0.43687 | 0.43687 | 0.0 | 3.02 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.01 Other | | 1.153 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1168632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168632 -485.99845 -485.99845 217.14106 -29.405287 -283.97301 964.80147 -485.99845 0 1168700 -486.00041 -486.00041 -6.6998018 1.022387 4.6595906 -25.781383 -486.00041 0 1168800 -486.00047 -486.00047 4.5022191 2.6245939 13.209935 -2.327872 -486.00047 0 1168900 -486.00048 -486.00048 0.61041123 3.7990796 -2.2528621 0.28501623 -486.00048 0 1169000 -486.00048 -486.00048 -0.019117987 -0.26868776 -0.19010052 0.40143432 -486.00048 0 1169100 -486.00048 -486.00048 0.03961104 0.12912449 0.082514734 -0.092806105 -486.00048 0 1169200 -486.00048 -486.00048 0.0016182641 0.0065180869 -0.0020921043 0.00042880957 -486.00048 0 1169300 -486.00048 -486.00048 0.00036319908 -0.00012952893 0.00029426479 0.00092486138 -486.00048 0 1169400 -486.00048 -486.00048 -1.6148816e-06 -1.2195097e-05 9.0542122e-06 -1.7037601e-06 -486.00048 0 1169473 -486.00048 -486.00048 -5.2769544e-08 -9.6123499e-08 -9.8273249e-08 3.6088115e-08 -486.00048 0 Loop time of 16.4738 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.998446923 -486.000476233 -486.000476233 Force two-norm initial, final = 0.841776 1.15279e-10 Force max component initial, final = 0.766788 7.81195e-11 Final line search alpha, max atom move = 1 7.81195e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.648 | 14.648 | 14.648 | 0.0 | 88.92 Neigh | 0.5797 | 0.5797 | 0.5797 | 0.0 | 3.52 Comm | 0.47173 | 0.47173 | 0.47173 | 0.0 | 2.86 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.01 Other | | 0.7722 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1169473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169473 -485.86222 -485.86222 297.95905 -292.31784 -204.68903 1390.884 -485.86222 0 1169500 -485.86583 -485.86583 -25.809072 -54.339892 -32.406679 9.3193553 -485.86583 0 1169600 -485.86623 -485.86623 0.066254881 -4.5262032 -3.7535211 8.478489 -485.86623 0 1169700 -485.86623 -485.86623 -0.22875146 -0.54684221 -0.98309025 0.84367809 -485.86623 0 1169800 -485.86623 -485.86623 1.8902899 3.7932283 1.2657518 0.6118897 -485.86623 0 1169900 -485.86623 -485.86623 0.01127255 0.050471364 0.055522645 -0.072176359 -485.86623 0 1170000 -485.86623 -485.86623 0.0059938763 0.0016883272 0.025738787 -0.009445485 -485.86623 0 1170100 -485.86623 -485.86623 0.00010727577 0.00013985937 1.1104733e-05 0.00017086321 -485.86623 0 1170200 -485.86623 -485.86623 1.1684117e-06 -5.6851434e-05 9.2435047e-05 -3.2078378e-05 -485.86623 0 1170258 -485.86623 -485.86623 8.2237538e-11 1.0933597e-08 1.5765396e-08 -2.645228e-08 -485.86623 0 Loop time of 15.3465 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.862222191 -485.86623319 -485.86623319 Force two-norm initial, final = 1.20031 2.76581e-11 Force max component initial, final = 1.10556 2.10224e-11 Final line search alpha, max atom move = 1 2.10224e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.392 | 13.392 | 13.392 | 0.0 | 87.27 Neigh | 0.5828 | 0.5828 | 0.5828 | 0.0 | 3.80 Comm | 0.32434 | 0.32434 | 0.32434 | 0.0 | 2.11 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.017971 | 0.017971 | 0.017971 | 0.0 | 0.12 Other | | 1.029 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1170258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170258 -485.69784 -485.69784 366.79654 -481.34809 -127.86945 1709.6072 -485.69784 0 1170300 -485.70342 -485.70342 -20.406913 -38.001692 -13.946918 -9.2721295 -485.70342 0 1170400 -485.70371 -485.70371 0.69596534 2.9252626 0.44134055 -1.2787071 -485.70371 0 1170500 -485.70372 -485.70372 0.58226125 0.28980225 1.5022463 -0.045264787 -485.70372 0 1170600 -485.70372 -485.70372 0.14566838 0.28060847 -0.07734448 0.23374115 -485.70372 0 1170660 -485.70372 -485.70372 -0.072413769 -0.072869871 -0.08214675 -0.062224688 -485.70372 0 Loop time of 8.15876 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.697838768 -485.703716428 -485.703716428 Force two-norm initial, final = 1.48647 0.000101164 Force max component initial, final = 1.35915 6.53196e-05 Final line search alpha, max atom move = 1 6.53196e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7747 | 6.7747 | 6.7747 | 0.0 | 83.04 Neigh | 0.45605 | 0.45605 | 0.45605 | 0.0 | 5.59 Comm | 0.33158 | 0.33158 | 0.33158 | 0.0 | 4.06 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Other | | 0.5953 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1170660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170660 -485.51796 -485.51796 401.80476 -607.06653 -77.080662 1889.5615 -485.51796 0 1170700 -485.52457 -485.52457 42.578293 113.86711 -72.099766 85.967537 -485.52457 0 1170800 -485.52501 -485.52501 9.1571187 45.071654 15.582966 -33.183264 -485.52501 0 1170900 -485.52502 -485.52502 -3.2382545 -3.2589645 -3.3257098 -3.1300892 -485.52502 0 1171000 -485.52502 -485.52502 -3.3707883 -2.6713453 -3.9755548 -3.4654649 -485.52502 0 1171100 -485.52503 -485.52503 0.53689796 -0.39087426 1.0752504 0.92631775 -485.52503 0 1171200 -485.52503 -485.52503 0.062259699 0.019901221 0.087116843 0.079761032 -485.52503 0 1171300 -485.52503 -485.52503 0.010755212 -0.049566199 0.031604235 0.050227601 -485.52503 0 1171302 -485.52503 -485.52503 0.00988843 0.016231214 0.007016393 0.0064176835 -485.52503 0 Loop time of 13.0579 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.517956468 -485.525025197 -485.525025197 Force two-norm initial, final = 1.65721 2.29036e-05 Force max component initial, final = 1.50254 1.29132e-05 Final line search alpha, max atom move = 1 1.29132e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.1 | 11.1 | 11.1 | 0.0 | 85.01 Neigh | 1.0358 | 1.0358 | 1.0358 | 0.0 | 7.93 Comm | 0.29794 | 0.29794 | 0.29794 | 0.0 | 2.28 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.17 Other | | 0.6016 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1171302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171302 -485.33414 -485.33414 400.42526 -720.81699 -42.946509 1965.0393 -485.33414 0 1171400 -485.34151 -485.34151 -26.403994 -40.50954 -51.16675 12.464308 -485.34151 0 1171500 -485.34157 -485.34157 1.4110588 0.48049457 3.1740305 0.57865134 -485.34157 0 1171600 -485.34157 -485.34157 0.46094557 0.086906654 1.2168688 0.079061247 -485.34157 0 1171700 -485.34157 -485.34157 0.00039058286 0.0036125999 -0.010459673 0.0080188218 -485.34157 0 1171800 -485.34157 -485.34157 3.5497007e-07 -7.14889e-07 -6.6247763e-07 2.4422768e-06 -485.34157 0 1171892 -485.34157 -485.34157 2.4181013e-07 2.6936269e-07 4.7263451e-08 4.0880424e-07 -485.34157 0 Loop time of 11.8105 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 = -485.334138646 -485.341569698 -485.341569698 Force two-norm initial, final = 1.74348 3.94462e-10 Force max component initial, final = 1.56295 3.25093e-10 Final line search alpha, max atom move = 1 3.25093e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.063 | 10.063 | 10.063 | 0.0 | 85.20 Neigh | 0.5923 | 0.5923 | 0.5923 | 0.0 | 5.02 Comm | 0.3642 | 0.3642 | 0.3642 | 0.0 | 3.08 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.18 Other | | 0.7691 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1171892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171892 -485.41438 -485.41438 -161.0872 0.3099066 274.93427 -758.50577 -485.41438 0 1171900 -485.41517 -485.41517 -24.729296 149.60656 -50.142107 -173.65235 -485.41517 0 1172000 -485.41552 -485.41552 -5.5373031 14.030114 -14.298566 -16.343457 -485.41552 0 1172100 -485.41554 -485.41554 -0.46835422 -0.43942668 -1.8893989 0.9237629 -485.41554 0 1172200 -485.41554 -485.41554 0.38288534 0.22218535 0.30873806 0.61773261 -485.41554 0 1172300 -485.41554 -485.41554 -0.21842786 -0.27010993 -0.1581434 -0.22703024 -485.41554 0 1172400 -485.41554 -485.41554 -1.3898034e-06 -0.00017662674 0.00024246668 -7.0009348e-05 -485.41554 0 1172500 -485.41554 -485.41554 4.2313199e-07 -5.2776956e-06 -7.870328e-07 7.3341244e-06 -485.41554 0 1172600 -485.41554 -485.41554 -1.4773937e-08 -1.7388059e-08 -1.7978622e-08 -8.9551292e-09 -485.41554 0 1172700 -485.41554 -485.41554 1.5358343e-08 4.377369e-08 4.3123701e-08 -4.082236e-08 -485.41554 0 1172772 -485.41554 -485.41554 9.927846e-10 -3.164772e-10 1.2272316e-09 2.0675994e-09 -485.41554 0 Loop time of 17.3451 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.414382986 -485.415538419 -485.415538419 Force two-norm initial, final = 0.671567 3.97863e-12 Force max component initial, final = 0.603455 1.64506e-12 Final line search alpha, max atom move = 1 1.64506e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.165 | 15.165 | 15.165 | 0.0 | 87.43 Neigh | 0.65376 | 0.65376 | 0.65376 | 0.0 | 3.77 Comm | 0.41112 | 0.41112 | 0.41112 | 0.0 | 2.37 Output | 0.041128 | 0.041128 | 0.041128 | 0.0 | 0.24 Modify | 0.0019815 | 0.0019815 | 0.0019815 | 0.0 | 0.01 Other | | 1.072 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 90 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 : 1172772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172772 -485.23822 -485.23822 373.95532 -758.0436 38.811662 1841.0979 -485.23822 0 1172800 -485.24416 -485.24416 -12.898774 14.123158 -41.190861 -11.628618 -485.24416 0 1172900 -485.24466 -485.24466 16.088644 44.410108 13.299408 -9.4435831 -485.24466 0 1173000 -485.24467 -485.24467 1.003447 2.7273285 -0.44193662 0.72494911 -485.24467 0 1173100 -485.24467 -485.24467 0.11035422 0.043500727 0.25165231 0.035909616 -485.24467 0 1173200 -485.24467 -485.24467 -0.00017362179 -0.00079080398 -0.0016239551 0.0018938937 -485.24467 0 1173300 -485.24467 -485.24467 -1.8513724e-07 -3.1860466e-06 -9.9362082e-07 3.6242558e-06 -485.24467 0 1173400 -485.24467 -485.24467 2.0383106e-08 1.601211e-08 2.4320683e-08 2.0816524e-08 -485.24467 0 1173430 -485.24467 -485.24467 -3.8240502e-09 -3.5770777e-09 -4.3243077e-09 -3.5707652e-09 -485.24467 0 Loop time of 12.9228 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.238222055 -485.244669602 -485.244669602 Force two-norm initial, final = 1.65564 6.04021e-12 Force max component initial, final = 1.46459 3.44049e-12 Final line search alpha, max atom move = 1 3.44049e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.215 | 11.215 | 11.215 | 0.0 | 86.79 Neigh | 0.46647 | 0.46647 | 0.46647 | 0.0 | 3.61 Comm | 0.46505 | 0.46505 | 0.46505 | 0.0 | 3.60 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.017699 | 0.017699 | 0.017699 | 0.0 | 0.14 Other | | 0.7581 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173430 -485.08004 -485.08004 342.00749 -732.88411 48.871043 1710.0355 -485.08004 0 1173500 -485.0855 -485.0855 4.7813835 9.7221733 20.532135 -15.910157 -485.0855 0 1173600 -485.08558 -485.08558 -5.0754024 -6.7917495 -4.9338592 -3.5005984 -485.08558 0 1173700 -485.08558 -485.08558 2.6893797 2.4982143 3.3888176 2.1811072 -485.08558 0 1173800 -485.08558 -485.08558 0.31347584 0.70411206 0.16965971 0.066655767 -485.08558 0 1173900 -485.08558 -485.08558 0.058813471 0.051870332 -0.13101285 0.25558293 -485.08558 0 1174000 -485.08558 -485.08558 -0.001088524 -0.012736851 0.002445159 0.00702612 -485.08558 0 1174100 -485.08558 -485.08558 -0.00022834607 -8.8515614e-05 -0.00043878934 -0.00015773325 -485.08558 0 1174200 -485.08558 -485.08558 -1.9168889e-07 5.2703845e-06 -2.0840471e-06 -3.761404e-06 -485.08558 0 1174300 -485.08558 -485.08558 9.5675529e-09 1.1475258e-08 1.7010665e-09 1.5526334e-08 -485.08558 0 1174324 -485.08558 -485.08558 -1.6813452e-10 -3.1181002e-10 4.1171909e-10 -6.0431263e-10 -485.08558 0 Loop time of 17.6368 on 1 procs for 894 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 = -485.080039375 -485.08558158 -485.08558158 Force two-norm initial, final = 1.5472 4.23096e-12 Force max component initial, final = 1.36066 1.25646e-12 Final line search alpha, max atom move = 1 1.25646e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.31 | 15.31 | 15.31 | 0.0 | 86.81 Neigh | 0.51933 | 0.51933 | 0.51933 | 0.0 | 2.94 Comm | 0.53469 | 0.53469 | 0.53469 | 0.0 | 3.03 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.01 Other | | 1.271 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 79 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 : 1174324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174324 -484.9409 -484.9409 321.71834 -655.9252 66.475221 1554.605 -484.9409 0 1174400 -484.94518 -484.94518 -46.702986 -81.223821 -37.399249 -21.48589 -484.94518 0 1174500 -484.94528 -484.94528 -5.3660641 -13.940875 -2.1499539 -0.0073632839 -484.94528 0 1174600 -484.94529 -484.94529 -3.1359172 -2.8192445 -4.8389099 -1.7495973 -484.94529 0 1174700 -484.94529 -484.94529 -4.5935089 -4.8403597 -6.532154 -2.4080131 -484.94529 0 1174800 -484.94529 -484.94529 0.13126061 0.15257224 0.1751645 0.066045094 -484.94529 0 1174900 -484.94529 -484.94529 0.10152318 -0.16265467 0.16463007 0.30259414 -484.94529 0 1174926 -484.94529 -484.94529 0.0089430054 0.005788026 0.010602572 0.010438418 -484.94529 0 Loop time of 12.4064 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.94090455 -484.945287867 -484.945287867 Force two-norm initial, final = 1.40136 2.7484e-05 Force max component initial, final = 1.23728 8.43948e-06 Final line search alpha, max atom move = 1 8.43948e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 83.07 Neigh | 0.93701 | 0.93701 | 0.93701 | 0.0 | 7.55 Comm | 0.36033 | 0.36033 | 0.36033 | 0.0 | 2.90 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.8009 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 114 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 : 1174926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174926 -484.82559 -484.82559 253.17222 -562.65398 49.521511 1272.6491 -484.82559 0 1175000 -484.82857 -484.82857 0.65276925 -0.79405743 -0.90979302 3.6621582 -484.82857 0 1175100 -484.82861 -484.82861 1.1657411 0.75579368 1.537788 1.2036415 -484.82861 0 1175200 -484.82861 -484.82861 0.049986003 0.30010701 0.1886474 -0.3387964 -484.82861 0 1175300 -484.82861 -484.82861 -0.11604218 -0.18486104 -0.18456809 0.021302602 -484.82861 0 1175400 -484.82861 -484.82861 0.0066885947 0.0078540026 0.0081261503 0.0040856312 -484.82861 0 1175500 -484.82861 -484.82861 0.0012662725 0.0009515443 0.00097326462 0.0018740086 -484.82861 0 1175600 -484.82861 -484.82861 0.00033311686 -0.00085280674 0.0004340113 0.001418146 -484.82861 0 1175700 -484.82861 -484.82861 9.7603758e-08 9.3209944e-07 1.5802804e-07 -7.973162e-07 -484.82861 0 1175800 -484.82861 -484.82861 4.3854079e-09 -3.3649559e-09 8.2426642e-09 8.2785153e-09 -484.82861 0 1175887 -484.82861 -484.82861 -6.7289093e-10 2.5380592e-09 -1.7780927e-09 -2.7786394e-09 -484.82861 0 Loop time of 18.835 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.825589307 -484.828607262 -484.828607262 Force two-norm initial, final = 1.15612 4.03743e-12 Force max component initial, final = 1.0131 2.21175e-12 Final line search alpha, max atom move = 1 2.21175e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.436 | 16.436 | 16.436 | 0.0 | 87.27 Neigh | 0.59104 | 0.59104 | 0.59104 | 0.0 | 3.14 Comm | 0.55843 | 0.55843 | 0.55843 | 0.0 | 2.96 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.01 Other | | 1.247 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1175887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175887 -484.73736 -484.73736 200.17003 -426.15944 37.643725 989.02579 -484.73736 0 1175900 -484.73883 -484.73883 35.929782 -18.943808 -17.045095 143.77825 -484.73883 0 1176000 -484.73912 -484.73912 -0.60662541 -2.9911977 0.58669025 0.58463126 -484.73912 0 1176100 -484.73913 -484.73913 -0.38627829 2.5998374 3.5757426 -7.3344149 -484.73913 0 1176200 -484.73913 -484.73913 0.096005747 -0.015395962 0.26506193 0.038351274 -484.73913 0 1176300 -484.73913 -484.73913 -0.00044382067 -0.0043822321 0.0092772297 -0.0062264596 -484.73913 0 1176400 -484.73913 -484.73913 -7.9087859e-06 -3.2170337e-05 -2.6091302e-05 3.4535282e-05 -484.73913 0 1176500 -484.73913 -484.73913 2.7542157e-06 3.75707e-06 1.2646663e-06 3.2409109e-06 -484.73913 0 1176600 -484.73913 -484.73913 2.5347634e-09 -5.0314758e-10 -1.3491352e-09 9.4565731e-09 -484.73913 0 1176616 -484.73913 -484.73913 2.1354321e-08 1.0999085e-08 2.4402151e-08 2.8661725e-08 -484.73913 0 Loop time of 14.3344 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 = -484.737356051 -484.739129113 -484.739129113 Force two-norm initial, final = 0.894389 3.17613e-11 Force max component initial, final = 0.787466 2.28191e-11 Final line search alpha, max atom move = 1 2.28191e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 86.12 Neigh | 0.56382 | 0.56382 | 0.56382 | 0.0 | 3.93 Comm | 0.31505 | 0.31505 | 0.31505 | 0.0 | 2.20 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.01 Other | | 1.108 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1176616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176616 -484.67805 -484.67805 142.99142 -284.86965 27.480377 686.36353 -484.67805 0 1176700 -484.67888 -484.67888 -1.3121549 -5.1234419 -0.44004477 1.6270221 -484.67888 0 1176800 -484.67889 -484.67889 0.62239022 1.0793401 0.071286035 0.71654458 -484.67889 0 1176900 -484.67889 -484.67889 0.0043798977 0.0015900558 0.031114225 -0.019564588 -484.67889 0 1176912 -484.67889 -484.67889 0.17765115 0.27700581 0.16477736 0.091170264 -484.67889 0 Loop time of 5.98677 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.678054701 -484.678888335 -484.678888335 Force two-norm initial, final = 0.616327 0.000267538 Force max component initial, final = 0.546563 0.000220624 Final line search alpha, max atom move = 1 0.000220624 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1565 | 5.1565 | 5.1565 | 0.0 | 86.13 Neigh | 0.26664 | 0.26664 | 0.26664 | 0.0 | 4.45 Comm | 0.18189 | 0.18189 | 0.18189 | 0.0 | 3.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.01 Other | | 0.3809 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1176912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176912 -484.64928 -484.64928 73.764716 -134.84303 10.873021 345.26416 -484.64928 0 1177000 -484.64949 -484.64949 -1.9028581 -7.980192 4.6185679 -2.3469502 -484.64949 0 1177100 -484.64949 -484.64949 1.8827427 -0.50267186 3.4431671 2.7077327 -484.64949 0 1177200 -484.64949 -484.64949 -0.28514505 -0.83785736 -0.84028674 0.82270896 -484.64949 0 1177300 -484.64949 -484.64949 0.30569086 0.46321057 0.091958786 0.36190321 -484.64949 0 1177400 -484.64949 -484.64949 0.0012896122 0.0076838072 -0.0010053926 -0.002809578 -484.64949 0 1177500 -484.64949 -484.64949 5.3704321e-06 2.5565155e-06 5.6648395e-06 7.8899412e-06 -484.64949 0 1177567 -484.64949 -484.64949 -2.818081e-06 3.089507e-06 -5.1637344e-06 -6.3800156e-06 -484.64949 0 Loop time of 12.7186 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.649275115 -484.649487788 -484.649487788 Force two-norm initial, final = 0.307561 7.15127e-09 Force max component initial, final = 0.274968 5.08094e-09 Final line search alpha, max atom move = 1 5.08094e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 89.08 Neigh | 0.16611 | 0.16611 | 0.16611 | 0.0 | 1.31 Comm | 0.38831 | 0.38831 | 0.38831 | 0.0 | 3.05 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.8326 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1177567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177567 -484.65138 -484.65138 -4.18698 11.127077 -2.2145502 -21.473467 -484.65138 0 1177600 -484.6514 -484.6514 1.4301526 -0.6457967 3.3800763 1.5561783 -484.6514 0 1177700 -484.6514 -484.6514 -0.28934486 -0.87469034 -1.0706304 1.0772862 -484.6514 0 1177800 -484.6514 -484.6514 0.022406181 -0.088731923 0.23167114 -0.075720671 -484.6514 0 1177900 -484.6514 -484.6514 0.056252341 0.11812198 0.0436358 0.0069992432 -484.6514 0 1178000 -484.6514 -484.6514 5.9196055e-05 6.3937277e-05 5.8543426e-05 5.5107462e-05 -484.6514 0 1178100 -484.6514 -484.6514 6.2590648e-09 1.4342794e-08 6.0527885e-08 -5.6093485e-08 -484.6514 0 1178200 -484.6514 -484.6514 -5.9088633e-08 -1.952697e-08 -7.6257373e-08 -8.1481556e-08 -484.6514 0 1178217 -484.6514 -484.6514 -2.5334942e-08 -4.0723654e-08 -1.3672514e-08 -2.1608659e-08 -484.6514 0 Loop time of 12.3872 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.651382214 -484.651399943 -484.651399943 Force two-norm initial, final = 0.031589 4.02166e-11 Force max component initial, final = 0.0171024 3.24338e-11 Final line search alpha, max atom move = 1 3.24338e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.286 | 11.286 | 11.286 | 0.0 | 91.11 Neigh | 0.0027339 | 0.0027339 | 0.0027339 | 0.0 | 0.02 Comm | 0.2301 | 0.2301 | 0.2301 | 0.0 | 1.86 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.01 Other | | 0.8664 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178217 -484.68433 -484.68433 -52.619221 191.17047 -10.956308 -338.07182 -484.68433 0 1178300 -484.68457 -484.68457 4.0204877 -5.1997803 12.880765 4.380479 -484.68457 0 1178400 -484.68458 -484.68458 1.2070577 2.3505032 0.87881159 0.39185827 -484.68458 0 1178500 -484.68458 -484.68458 -0.16981819 0.30242278 -0.48664625 -0.3252311 -484.68458 0 1178600 -484.68458 -484.68458 0.25997577 0.79964135 -0.20802785 0.1883138 -484.68458 0 1178700 -484.68458 -484.68458 0.01056802 0.014155404 0.03393005 -0.016381395 -484.68458 0 1178800 -484.68458 -484.68458 0.001251243 -0.0017319599 -0.00029300518 0.0057786942 -484.68458 0 1178900 -484.68458 -484.68458 0.00056370578 0.0045237251 0.00074136745 -0.0035739752 -484.68458 0 1179000 -484.68458 -484.68458 -2.340829e-08 4.4498947e-07 7.9177215e-07 -1.3069865e-06 -484.68458 0 1179038 -484.68458 -484.68458 7.9726536e-09 6.8545253e-09 3.4066531e-09 1.3656782e-08 -484.68458 0 Loop time of 16.0907 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.684334724 -484.684580052 -484.684580052 Force two-norm initial, final = 0.323121 1.85245e-11 Force max component initial, final = 0.269253 1.08771e-11 Final line search alpha, max atom move = 1 1.08771e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 87.98 Neigh | 0.39569 | 0.39569 | 0.39569 | 0.0 | 2.46 Comm | 0.3541 | 0.3541 | 0.3541 | 0.0 | 2.20 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.14 Other | | 1.161 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1179038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179038 -484.74742 -484.74742 -130.89323 308.98201 -20.306052 -681.35565 -484.74742 0 1179100 -484.74828 -484.74828 16.7654 1.1024024 49.505235 -0.31143701 -484.74828 0 1179200 -484.7483 -484.7483 1.8948742 -0.87691849 2.0493709 4.5121702 -484.7483 0 1179300 -484.7483 -484.7483 -0.75622782 -0.58370285 -1.2830734 -0.40190723 -484.7483 0 1179400 -484.7483 -484.7483 -0.96807446 -0.96766332 -1.3397446 -0.59681541 -484.7483 0 1179500 -484.7483 -484.7483 -0.0025029443 -0.0049683344 -0.0028940703 0.00035357184 -484.7483 0 1179519 -484.7483 -484.7483 0.00031114586 -0.00083530072 -0.0019049243 0.0036736626 -484.7483 0 Loop time of 9.73418 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.747424526 -484.748303572 -484.748303572 Force two-norm initial, final = 0.621033 4.48406e-06 Force max component initial, final = 0.542635 2.92587e-06 Final line search alpha, max atom move = 1 2.92587e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3374 | 8.3374 | 8.3374 | 0.0 | 85.65 Neigh | 0.47512 | 0.47512 | 0.47512 | 0.0 | 4.88 Comm | 0.34559 | 0.34559 | 0.34559 | 0.0 | 3.55 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.017313 | 0.017313 | 0.017313 | 0.0 | 0.18 Other | | 0.5585 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1179519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179519 -484.83923 -484.83923 -200.58384 420.94522 -32.232868 -990.46387 -484.83923 0 1179600 -484.84107 -484.84107 4.8358186 18.951457 9.173374 -13.617376 -484.84107 0 1179700 -484.84109 -484.84109 0.027081706 3.0989501 -3.2549766 0.23727167 -484.84109 0 1179800 -484.84109 -484.84109 1.1012051 0.98097335 -0.56853079 2.8911728 -484.84109 0 1179900 -484.84109 -484.84109 -0.010171354 -0.011089772 0.073239389 -0.09266368 -484.84109 0 1180000 -484.84109 -484.84109 -0.00043988122 -0.0017075525 0.0012058961 -0.00081798725 -484.84109 0 1180100 -484.84109 -484.84109 0.00018025349 0.00031726358 3.6226525e-05 0.00018727037 -484.84109 0 1180200 -484.84109 -484.84109 -2.0906387e-06 -6.24064e-06 4.0095646e-06 -4.0408406e-06 -484.84109 0 1180225 -484.84109 -484.84109 1.3799765e-06 1.2729904e-06 1.5080903e-06 1.3588489e-06 -484.84109 0 Loop time of 14.0444 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 = -484.839234191 -484.84109279 -484.84109279 Force two-norm initial, final = 0.89354 1.91721e-09 Force max component initial, final = 0.788733 1.20082e-09 Final line search alpha, max atom move = 1 1.20082e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.302 | 12.302 | 12.302 | 0.0 | 87.60 Neigh | 0.46206 | 0.46206 | 0.46206 | 0.0 | 3.29 Comm | 0.31712 | 0.31712 | 0.31712 | 0.0 | 2.26 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.01 Other | | 0.9611 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1180225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180225 -484.95748 -484.95748 -263.78058 526.413 -52.246556 -1265.5082 -484.95748 0 1180300 -484.96049 -484.96049 33.9411 12.752477 9.7491377 79.321686 -484.96049 0 1180400 -484.96054 -484.96054 3.3642897 1.4714624 -0.62090684 9.2423136 -484.96054 0 1180500 -484.96054 -484.96054 1.884159 0.73725744 3.0014637 1.9137559 -484.96054 0 1180600 -484.96054 -484.96054 -0.92103648 0.44518824 -0.98192289 -2.2263748 -484.96054 0 1180700 -484.96054 -484.96054 -0.0077799847 0.061186291 -0.044106732 -0.040419513 -484.96054 0 1180800 -484.96054 -484.96054 -0.00067177828 -0.00088808541 -0.0013805071 0.0002532577 -484.96054 0 1180882 -484.96054 -484.96054 -8.6854168e-05 -6.8220006e-05 -1.6045632e-05 -0.00017629687 -484.96054 0 Loop time of 13.1539 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 = -484.957480503 -484.960544968 -484.960544968 Force two-norm initial, final = 1.13831 1.53032e-07 Force max component initial, final = 1.00761 1.40382e-07 Final line search alpha, max atom move = 1 1.40382e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.286 | 11.286 | 11.286 | 0.0 | 85.80 Neigh | 0.61096 | 0.61096 | 0.61096 | 0.0 | 4.64 Comm | 0.37576 | 0.37576 | 0.37576 | 0.0 | 2.86 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.017652 | 0.017652 | 0.017652 | 0.0 | 0.13 Other | | 0.8631 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1180882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180882 -485.09857 -485.09857 -293.02901 645.30585 -50.697446 -1473.6954 -485.09857 0 1180900 -485.10213 -485.10213 154.01169 210.89202 166.2391 84.903961 -485.10213 0 1181000 -485.10284 -485.10284 -6.9675701 -14.986424 2.2528742 -8.1691607 -485.10284 0 1181100 -485.10286 -485.10286 -0.81002312 0.106413 -1.8768131 -0.65966921 -485.10286 0 1181200 -485.10286 -485.10286 -0.13375297 -0.17454802 -0.15773236 -0.068978523 -485.10286 0 1181300 -485.10286 -485.10286 0.00015230539 0.00166233 -0.0026265688 0.001421155 -485.10286 0 1181400 -485.10286 -485.10286 -1.7401604e-05 -1.2835607e-05 6.7458277e-06 -4.6115034e-05 -485.10286 0 1181454 -485.10286 -485.10286 1.6833689e-06 -2.8873911e-06 -9.2699468e-07 8.8644924e-06 -485.10286 0 Loop time of 11.6251 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.098570893 -485.102858584 -485.102858584 Force two-norm initial, final = 1.33612 2.16061e-08 Force max component initial, final = 1.17314 7.0575e-09 Final line search alpha, max atom move = 1 7.0575e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.054 | 10.054 | 10.054 | 0.0 | 86.49 Neigh | 0.64159 | 0.64159 | 0.64159 | 0.0 | 5.52 Comm | 0.1912 | 0.1912 | 0.1912 | 0.0 | 1.64 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.19 Other | | 0.7161 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1181454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181454 -485.2578 -485.2578 -360.6124 662.76885 -57.24642 -1687.3596 -485.2578 0 1181500 -485.26301 -485.26301 28.11489 52.634669 -71.844313 103.55431 -485.26301 0 1181600 -485.26334 -485.26334 -3.1653419 -5.5242558 1.1552201 -5.12699 -485.26334 0 1181700 -485.26335 -485.26335 -0.69458031 -5.5226947 -0.35330267 3.7922564 -485.26335 0 1181800 -485.26335 -485.26335 0.056329109 -0.10240566 -0.085482095 0.35687508 -485.26335 0 1181900 -485.26335 -485.26335 -0.00016301816 0.0075786286 0.0022943742 -0.010362057 -485.26335 0 1182000 -485.26335 -485.26335 5.9555563e-06 5.3975435e-06 6.1741524e-06 6.2949731e-06 -485.26335 0 1182099 -485.26335 -485.26335 1.8740392e-08 9.4086975e-08 6.1975557e-08 -9.9841356e-08 -485.26335 0 Loop time of 13.0661 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.257798447 -485.26334571 -485.26334571 Force two-norm initial, final = 1.50478 1.47744e-10 Force max component initial, final = 1.34295 7.94736e-11 Final line search alpha, max atom move = 1 7.94736e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 85.94 Neigh | 0.6974 | 0.6974 | 0.6974 | 0.0 | 5.34 Comm | 0.42498 | 0.42498 | 0.42498 | 0.0 | 3.25 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.32 Other | | 0.6717 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1182099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182099 -485.4288 -485.4288 -368.90534 688.35648 -41.230871 -1753.8416 -485.4288 0 1182100 -485.42928 -485.42928 249.84288 337.01656 144.80907 267.70299 -485.42928 0 1182200 -485.43505 -485.43505 -15.831414 -26.86322 -26.02075 5.3897278 -485.43505 0 1182300 -485.43511 -485.43511 -0.36383117 1.6694762 1.0226648 -3.7836345 -485.43511 0 1182400 -485.43511 -485.43511 -0.10382298 0.3929152 -0.32583268 -0.37855146 -485.43511 0 1182500 -485.43511 -485.43511 0.031007256 0.012891001 -0.15153006 0.23166083 -485.43511 0 1182600 -485.43511 -485.43511 -0.0048024756 -0.0034812101 -0.0051162321 -0.0058099846 -485.43511 0 1182700 -485.43511 -485.43511 -3.4303599e-05 0.00089252169 -0.0006153218 -0.00038011069 -485.43511 0 1182800 -485.43511 -485.43511 3.9891175e-05 0.00022674792 -8.5419526e-05 -2.1654873e-05 -485.43511 0 1182900 -485.43511 -485.43511 -3.4322596e-08 -4.1184589e-09 1.3725606e-08 -1.1257493e-07 -485.43511 0 1182902 -485.43511 -485.43511 6.9302539e-10 -4.1440679e-09 -3.6721176e-09 9.8952617e-09 -485.43511 0 Loop time of 16.0805 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.428800756 -485.435106674 -485.435106674 Force two-norm initial, final = 1.56578 1.56915e-11 Force max component initial, final = 1.39551 7.8748e-12 Final line search alpha, max atom move = 1 7.8748e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.901 | 13.901 | 13.901 | 0.0 | 86.44 Neigh | 0.71487 | 0.71487 | 0.71487 | 0.0 | 4.45 Comm | 0.44959 | 0.44959 | 0.44959 | 0.0 | 2.80 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.01 Other | | 1.013 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 87 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 : 1182902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182902 -485.60277 -485.60277 -358.89338 674.65634 -17.403956 -1733.9325 -485.60277 0 1183000 -485.60899 -485.60899 -55.211995 -61.47307 -4.5534939 -99.60942 -485.60899 0 1183100 -485.60911 -485.60911 -2.2064568 -2.5611848 -1.9209535 -2.1372322 -485.60911 0 1183200 -485.60911 -485.60911 -0.71491657 -2.0347154 -0.4632442 0.35320993 -485.60911 0 1183300 -485.60911 -485.60911 -0.019134878 -0.21406982 0.51818178 -0.3615166 -485.60911 0 1183400 -485.60911 -485.60911 0.061742531 0.038013877 0.076023505 0.071190211 -485.60911 0 1183500 -485.60911 -485.60911 0.00061541067 2.320057e-05 0.0012998797 0.00052315172 -485.60911 0 1183517 -485.60911 -485.60911 -1.389061e-05 1.3255452e-05 -6.5389676e-05 1.0462393e-05 -485.60911 0 Loop time of 12.7633 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.602765881 -485.609107447 -485.609107447 Force two-norm initial, final = 1.548 1.89778e-07 Force max component initial, final = 1.3793 5.20081e-08 Final line search alpha, max atom move = 1 5.20081e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 85.25 Neigh | 0.77959 | 0.77959 | 0.77959 | 0.0 | 6.11 Comm | 0.26691 | 0.26691 | 0.26691 | 0.0 | 2.09 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.01 Other | | 0.8351 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1183517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183517 -485.7685 -485.7685 -370.75568 532.49041 12.411104 -1657.1686 -485.7685 0 1183600 -485.77413 -485.77413 8.994544 64.709901 -45.86586 8.1395905 -485.77413 0 1183700 -485.77431 -485.77431 9.0129902 6.6045878 17.529951 2.9044317 -485.77431 0 1183800 -485.77431 -485.77431 0.2126994 -3.1233381 0.44643359 3.3150027 -485.77431 0 1183900 -485.77431 -485.77431 -0.01166337 -0.014408127 -0.010716094 -0.0098658896 -485.77431 0 1184000 -485.77431 -485.77431 0.00032784361 -0.00049768434 -0.00020189789 0.0016831131 -485.77431 0 1184050 -485.77431 -485.77431 0.00047105376 0.00057630435 -0.0018134892 0.0026503461 -485.77431 0 Loop time of 11.1511 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.768501939 -485.77431146 -485.77431146 Force two-norm initial, final = 1.44995 2.6017e-06 Force max component initial, final = 1.31792 2.10815e-06 Final line search alpha, max atom move = 1 2.10815e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3041 | 9.3041 | 9.3041 | 0.0 | 83.44 Neigh | 0.88573 | 0.88573 | 0.88573 | 0.0 | 7.94 Comm | 0.29254 | 0.29254 | 0.29254 | 0.0 | 2.62 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.01 Other | | 0.6673 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 108 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 : 1184050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184050 -485.9146 -485.9146 -295.98309 448.74927 75.521865 -1412.2204 -485.9146 0 1184100 -485.91867 -485.91867 -48.688043 32.583236 12.345092 -190.99246 -485.91867 0 1184200 -485.91899 -485.91899 -0.33568079 0.85052626 -0.66566282 -1.1919058 -485.91899 0 1184300 -485.91899 -485.91899 -0.85799491 5.321439 -6.7719215 -1.1235022 -485.91899 0 1184400 -485.91899 -485.91899 0.21243829 0.45270864 -0.39524064 0.57984686 -485.91899 0 1184500 -485.91899 -485.91899 -0.20135613 -0.22070901 -0.24424025 -0.13911913 -485.91899 0 1184600 -485.91899 -485.91899 -0.00018805207 0.0010237615 0.0034279718 -0.0050158895 -485.91899 0 1184672 -485.91899 -485.91899 -0.001156017 -0.00083378157 -0.00097441634 -0.0016598532 -485.91899 0 Loop time of 12.7685 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.914597116 -485.91899482 -485.91899482 Force two-norm initial, final = 1.23824 1.66996e-06 Force max component initial, final = 1.12285 1.31997e-06 Final line search alpha, max atom move = 1 1.31997e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 84.97 Neigh | 0.81621 | 0.81621 | 0.81621 | 0.0 | 6.39 Comm | 0.34711 | 0.34711 | 0.34711 | 0.0 | 2.72 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.16 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.01 Other | | 0.7338 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 100 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 : 1184672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184672 -486.02869 -486.02869 -242.91743 257.47154 125.42813 -1111.652 -486.02869 0 1184700 -486.03115 -486.03115 49.119328 69.864335 -40.167983 117.66163 -486.03115 0 1184800 -486.03139 -486.03139 -2.7655354 -5.8495559 -2.3163029 -0.13074739 -486.03139 0 1184900 -486.0314 -486.0314 -0.59967086 0.86218383 -3.570932 0.90973561 -486.0314 0 1185000 -486.0314 -486.0314 -0.052075014 -0.16022875 0.0161318 -0.012128089 -486.0314 0 1185100 -486.0314 -486.0314 0.0010484893 0.002555696 -0.00075439826 0.00134417 -486.0314 0 1185200 -486.0314 -486.0314 1.7657146e-07 4.3903037e-07 -8.5563783e-08 1.762478e-07 -486.0314 0 1185281 -486.0314 -486.0314 -3.1066883e-08 -6.0852401e-08 -6.4600427e-08 3.225218e-08 -486.0314 0 Loop time of 12.3144 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.028693253 -486.031396514 -486.031396514 Force two-norm initial, final = 0.958693 7.92804e-11 Force max component initial, final = 0.883704 5.1346e-11 Final line search alpha, max atom move = 1 5.1346e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 85.76 Neigh | 0.5852 | 0.5852 | 0.5852 | 0.0 | 4.75 Comm | 0.34821 | 0.34821 | 0.34821 | 0.0 | 2.83 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.01 Other | | 0.818 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 73 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 : 1185281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185281 -486.1008 -486.1008 -162.48846 14.742166 186.93028 -689.13782 -486.1008 0 1185300 -486.10172 -486.10172 8.7183802 -193.6954 123.286 96.564549 -486.10172 0 1185400 -486.10188 -486.10188 -8.3976739 -9.2909976 -9.8736203 -6.0284038 -486.10188 0 1185500 -486.10188 -486.10188 2.2404613 2.5629338 -1.3123563 5.4708065 -486.10188 0 1185600 -486.10188 -486.10188 0.1972672 0.2643005 0.81594862 -0.48844753 -486.10188 0 1185700 -486.10188 -486.10188 0.011172846 0.0096147428 0.011625455 0.012278341 -486.10188 0 1185800 -486.10188 -486.10188 0.0003017464 0.00017348243 0.00045944173 0.00027231505 -486.10188 0 1185848 -486.10188 -486.10188 0.00012921974 0.00056323226 -0.00014908029 -2.6492764e-05 -486.10188 0 Loop time of 11.2863 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 = -486.100797252 -486.101880802 -486.101880802 Force two-norm initial, final = 0.597726 5.04301e-07 Force max component initial, final = 0.547745 4.47615e-07 Final line search alpha, max atom move = 1 4.47615e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8598 | 9.8598 | 9.8598 | 0.0 | 87.36 Neigh | 0.31957 | 0.31957 | 0.31957 | 0.0 | 2.83 Comm | 0.36253 | 0.36253 | 0.36253 | 0.0 | 3.21 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.7429 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1185848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185848 -486.12501 -486.12501 -41.906625 -177.78383 267.52988 -215.46592 -486.12501 0 1185900 -486.12516 -486.12516 -0.82884942 0.89790407 -2.7319119 -0.65254039 -486.12516 0 1186000 -486.12517 -486.12517 -0.062725909 1.4017635 0.059156846 -1.6490981 -486.12517 0 1186100 -486.12517 -486.12517 -0.30850708 -0.28367216 -0.17097934 -0.47086973 -486.12517 0 1186200 -486.12517 -486.12517 -1.5851449 -1.9579645 -0.67660825 -2.1208621 -486.12517 0 1186300 -486.12517 -486.12517 0.027341336 -0.39079791 0.3840194 0.088802513 -486.12517 0 1186400 -486.12517 -486.12517 0.0011502678 0.012142555 -0.0071013359 -0.001590416 -486.12517 0 1186500 -486.12517 -486.12517 2.5298794e-06 0.0064199527 0.0044258858 -0.010838249 -486.12517 0 1186600 -486.12517 -486.12517 2.0126646e-05 0.00074403581 0.00072514403 -0.0014087999 -486.12517 0 1186700 -486.12517 -486.12517 -2.0951394e-08 -5.2689562e-08 1.9236853e-09 -1.2088305e-08 -486.12517 0 1186708 -486.12517 -486.12517 1.8171622e-08 1.5846841e-07 -1.1656458e-07 1.2611037e-08 -486.12517 0 Loop time of 16.5941 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 = -486.125005829 -486.125167389 -486.125167389 Force two-norm initial, final = 0.315205 1.74348e-10 Force max component initial, final = 0.21262 1.25948e-10 Final line search alpha, max atom move = 1 1.25948e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.822 | 14.822 | 14.822 | 0.0 | 89.32 Neigh | 0.16858 | 0.16858 | 0.16858 | 0.0 | 1.02 Comm | 0.48017 | 0.48017 | 0.48017 | 0.0 | 2.89 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.01 Other | | 1.121 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1186708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186708 -486.10159 -486.10159 46.537573 -411.91338 328.09271 223.43339 -486.10159 0 1186800 -486.10179 -486.10179 0.98956947 0.60993683 -0.028127662 2.3868992 -486.10179 0 1186900 -486.10179 -486.10179 0.87470354 0.5878774 0.90793427 1.128299 -486.10179 0 1187000 -486.10179 -486.10179 0.56583346 0.45408193 0.20720597 1.0362125 -486.10179 0 1187100 -486.10179 -486.10179 -0.0053107463 -0.078297004 0.040988964 0.021375802 -486.10179 0 1187200 -486.10179 -486.10179 -0.072493581 -0.080508149 -0.07101745 -0.065955143 -486.10179 0 1187300 -486.10179 -486.10179 -0.013227626 -0.002996927 0.0012803308 -0.037966282 -486.10179 0 1187400 -486.10179 -486.10179 2.9462394e-05 -0.00012067551 9.8445639e-05 0.00011061705 -486.10179 0 1187500 -486.10179 -486.10179 7.1606097e-08 1.350032e-07 -5.3660394e-07 6.1641903e-07 -486.10179 0 1187600 -486.10179 -486.10179 3.5128592e-09 7.3152786e-09 7.2875055e-09 -4.0642065e-09 -486.10179 0 1187614 -486.10179 -486.10179 2.3956495e-08 3.4523808e-08 1.2595192e-08 2.4750485e-08 -486.10179 0 Loop time of 17.5635 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.101588293 -486.10178764 -486.10178764 Force two-norm initial, final = 0.460335 3.66692e-11 Force max component initial, final = 0.327361 2.74428e-11 Final line search alpha, max atom move = 1 2.74428e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.956 | 15.956 | 15.956 | 0.0 | 90.85 Neigh | 0.23387 | 0.23387 | 0.23387 | 0.0 | 1.33 Comm | 0.35015 | 0.35015 | 0.35015 | 0.0 | 1.99 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.01 Other | | 1.021 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1187614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187614 -486.03691 -486.03691 148.11449 -584.29796 383.08616 645.55526 -486.03691 0 1187700 -486.03792 -486.03792 3.0714008 -14.392067 0.52816157 23.078108 -486.03792 0 1187800 -486.03793 -486.03793 -5.193357 -5.7435415 -7.1123656 -2.724164 -486.03793 0 1187900 -486.03793 -486.03793 3.1358271 1.316451 -2.1147467 10.205777 -486.03793 0 1188000 -486.03793 -486.03793 0.068013008 -0.34617935 0.51069848 0.039519897 -486.03793 0 1188100 -486.03793 -486.03793 0.23317916 0.34942068 0.71239022 -0.36227342 -486.03793 0 1188200 -486.03793 -486.03793 0.15419569 0.14314055 0.10062319 0.21882334 -486.03793 0 1188275 -486.03793 -486.03793 -0.01808048 -0.0041247425 0.013464819 -0.063581517 -486.03793 0 Loop time of 13.3775 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.0369146 -486.03792859 -486.03792859 Force two-norm initial, final = 0.776657 9.28189e-05 Force max component initial, final = 0.513056 5.05274e-05 Final line search alpha, max atom move = 1 5.05274e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 85.70 Neigh | 0.63823 | 0.63823 | 0.63823 | 0.0 | 4.77 Comm | 0.51143 | 0.51143 | 0.51143 | 0.0 | 3.82 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.01 Other | | 0.7623 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1188275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188275 -485.94138 -485.94138 194.12483 -771.73251 394.87887 959.22813 -485.94138 0 1188300 -485.94324 -485.94324 22.316695 -1.0523383 62.494167 5.508257 -485.94324 0 1188400 -485.94347 -485.94347 1.5738618 7.7854445 4.8985632 -7.9624223 -485.94347 0 1188500 -485.94347 -485.94347 -0.37246032 -0.37478762 -0.1057631 -0.63683024 -485.94347 0 1188600 -485.94347 -485.94347 0.57760869 0.75916808 0.59835837 0.37529962 -485.94347 0 1188700 -485.94347 -485.94347 0.0054293741 0.0045889992 -0.001030714 0.012729837 -485.94347 0 1188735 -485.94347 -485.94347 -0.0027306096 -0.016172649 0.0047393076 0.003241513 -485.94347 0 Loop time of 9.52158 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.941379267 -485.943472273 -485.943472273 Force two-norm initial, final = 1.05999 2.48358e-05 Force max component initial, final = 0.762413 1.28598e-05 Final line search alpha, max atom move = 1 1.28598e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1165 | 8.1165 | 8.1165 | 0.0 | 85.24 Neigh | 0.61987 | 0.61987 | 0.61987 | 0.0 | 6.51 Comm | 0.16219 | 0.16219 | 0.16219 | 0.0 | 1.70 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.01 Other | | 0.6217 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1188735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188735 -485.8271 -485.8271 241.20996 -834.20256 396.35495 1161.4775 -485.8271 0 1188800 -485.82999 -485.82999 23.293983 28.688595 75.535411 -34.342057 -485.82999 0 1188900 -485.83003 -485.83003 -0.66496157 0.66755358 -0.48358152 -2.1788568 -485.83003 0 1189000 -485.83003 -485.83003 -0.1943381 -0.437414 -0.15848149 0.012881188 -485.83003 0 1189100 -485.83003 -485.83003 -0.67953895 -0.63604559 0.03364643 -1.4362177 -485.83003 0 1189187 -485.83003 -485.83003 -0.010906012 0.049051846 -0.16533843 0.08356855 -485.83003 0 Loop time of 9.18402 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.827101052 -485.830034662 -485.830034662 Force two-norm initial, final = 1.22025 0.000153448 Force max component initial, final = 0.92327 0.000131424 Final line search alpha, max atom move = 1 0.000131424 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.868 | 7.868 | 7.868 | 0.0 | 85.67 Neigh | 0.39894 | 0.39894 | 0.39894 | 0.0 | 4.34 Comm | 0.25779 | 0.25779 | 0.25779 | 0.0 | 2.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.01 Other | | 0.6581 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1189187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189187 -485.70595 -485.70595 271.91209 -832.43992 380.87502 1267.3012 -485.70595 0 1189200 -485.70867 -485.70867 -28.088807 -18.877615 -39.586882 -25.801925 -485.70867 0 1189300 -485.70926 -485.70926 19.386672 -7.9306944 35.092689 30.998023 -485.70926 0 1189400 -485.70926 -485.70926 0.4956747 0.52879443 0.51881897 0.4394107 -485.70926 0 1189492 -485.70926 -485.70926 0.01116123 0.01345684 -0.0078074499 0.027834299 -485.70926 0 Loop time of 6.28255 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.705951403 -485.70926492 -485.70926492 Force two-norm initial, final = 1.28689 3.09923e-05 Force max component initial, final = 1.00754 2.21259e-05 Final line search alpha, max atom move = 1 2.21259e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2706 | 5.2706 | 5.2706 | 0.0 | 83.89 Neigh | 0.47338 | 0.47338 | 0.47338 | 0.0 | 7.53 Comm | 0.24059 | 0.24059 | 0.24059 | 0.0 | 3.83 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.01 Other | | 0.2971 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1189492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189492 -485.58828 -485.58828 255.91462 -795.05009 339.41529 1223.3787 -485.58828 0 1189500 -485.59064 -485.59064 -393.36472 -529.56178 -414.11457 -236.4178 -485.59064 0 1189600 -485.59136 -485.59136 15.292695 20.869931 7.8925811 17.115573 -485.59136 0 1189700 -485.59136 -485.59136 0.03706244 -0.18531254 0.57630807 -0.27980821 -485.59136 0 1189800 -485.59136 -485.59136 -0.045357892 -0.026315655 -0.05064721 -0.059110809 -485.59136 0 1189858 -485.59136 -485.59136 -3.7651205e-05 -0.00013164942 -5.3687879e-05 7.2383678e-05 -485.59136 0 Loop time of 7.4715 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.58828424 -485.5913624 -485.5913624 Force two-norm initial, final = 1.23457 3.07958e-06 Force max component initial, final = 0.972777 7.17e-07 Final line search alpha, max atom move = 1 7.17e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3649 | 6.3649 | 6.3649 | 0.0 | 85.19 Neigh | 0.47352 | 0.47352 | 0.47352 | 0.0 | 6.34 Comm | 0.20926 | 0.20926 | 0.20926 | 0.0 | 2.80 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.01 Other | | 0.4228 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189858 -485.4823 -485.4823 233.10989 -701.152 290.33278 1110.1489 -485.4823 0 1189900 -485.48469 -485.48469 -32.965729 -46.598773 -18.809416 -33.489 -485.48469 0 1190000 -485.48479 -485.48479 -0.84888252 -7.7122849 3.9766341 1.1890033 -485.48479 0 1190100 -485.48479 -485.48479 0.32489682 1.6105077 -0.52276877 -0.11304852 -485.48479 0 1190200 -485.48479 -485.48479 0.46653656 0.099009331 0.16556107 1.1350393 -485.48479 0 1190300 -485.48479 -485.48479 -0.38223182 -0.38399115 -0.23335137 -0.52935295 -485.48479 0 1190400 -485.48479 -485.48479 0.013082527 0.016211699 0.010723346 0.012312536 -485.48479 0 1190500 -485.48479 -485.48479 8.1474096e-05 4.3317228e-05 7.8202397e-05 0.00012290266 -485.48479 0 1190538 -485.48479 -485.48479 5.860801e-05 -6.1800568e-05 -6.8317139e-06 0.00024445631 -485.48479 0 Loop time of 13.3283 on 1 procs for 680 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.482301888 -485.484789683 -485.484789683 Force two-norm initial, final = 1.10878 4.25324e-07 Force max component initial, final = 0.882883 1.94391e-07 Final line search alpha, max atom move = 1 1.94391e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.705 | 11.705 | 11.705 | 0.0 | 87.82 Neigh | 0.31685 | 0.31685 | 0.31685 | 0.0 | 2.38 Comm | 0.50142 | 0.50142 | 0.50142 | 0.0 | 3.76 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.8034 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1190538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190538 -485.39454 -485.39454 210.78275 -555.97037 241.29691 947.02171 -485.39454 0 1190600 -485.39625 -485.39625 -9.4002527 1.1384314 24.811171 -54.150361 -485.39625 0 1190700 -485.39628 -485.39628 1.5005142 2.1426954 -0.31798244 2.6768295 -485.39628 0 1190800 -485.39628 -485.39628 0.10406329 0.11621215 0.053029259 0.14294844 -485.39628 0 1190900 -485.39628 -485.39628 0.0065646431 0.054592107 -0.10772065 0.072822476 -485.39628 0 1191000 -485.39628 -485.39628 0.00016938733 0.00018628019 0.00021755106 0.00010433074 -485.39628 0 1191100 -485.39628 -485.39628 1.1849284e-07 1.2183218e-07 3.950744e-08 1.9413889e-07 -485.39628 0 1191200 -485.39628 -485.39628 7.6421062e-10 -3.0437021e-08 1.2671076e-08 2.0058577e-08 -485.39628 0 1191271 -485.39628 -485.39628 -4.5975615e-09 -2.0149338e-08 7.5389953e-09 -1.1823414e-09 -485.39628 0 Loop time of 14.4685 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 = -485.394539406 -485.396276035 -485.396276035 Force two-norm initial, final = 0.92688 1.84023e-11 Force max component initial, final = 0.753262 1.60318e-11 Final line search alpha, max atom move = 1 1.60318e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.785 | 12.785 | 12.785 | 0.0 | 88.36 Neigh | 0.38715 | 0.38715 | 0.38715 | 0.0 | 2.68 Comm | 0.34473 | 0.34473 | 0.34473 | 0.0 | 2.38 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 0.9498 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1191271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191271 -485.32971 -485.32971 140.14737 -427.42621 167.01428 680.85403 -485.32971 0 1191300 -485.33058 -485.33058 -71.665689 -108.62966 -69.852977 -36.514432 -485.33058 0 1191400 -485.33065 -485.33065 8.6942929 -1.3815367 7.2842187 20.180197 -485.33065 0 1191500 -485.33065 -485.33065 0.27462544 0.081272185 0.40797052 0.33463362 -485.33065 0 1191600 -485.33065 -485.33065 0.016732952 0.061297011 0.0047579425 -0.015856098 -485.33065 0 1191700 -485.33065 -485.33065 0.00026743166 4.8810164e-05 0.00051996627 0.00023351853 -485.33065 0 1191800 -485.33065 -485.33065 -7.928645e-06 -9.054178e-06 -6.9058026e-06 -7.8259543e-06 -485.33065 0 1191900 -485.33065 -485.33065 4.0667521e-08 2.4545236e-08 5.1999272e-08 4.5458057e-08 -485.33065 0 1191906 -485.33065 -485.33065 2.8725903e-09 7.4158237e-09 6.3673423e-09 -5.1653952e-09 -485.33065 0 Loop time of 12.4628 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.329712786 -485.330650859 -485.330650859 Force two-norm initial, final = 0.677473 1.19228e-11 Force max component initial, final = 0.541625 5.90068e-12 Final line search alpha, max atom move = 1 5.90068e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 88.21 Neigh | 0.35747 | 0.35747 | 0.35747 | 0.0 | 2.87 Comm | 0.27381 | 0.27381 | 0.27381 | 0.0 | 2.20 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.01 Other | | 0.8358 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1191906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191906 -485.29054 -485.29054 99.70006 -238.62187 100.98503 436.73702 -485.29054 0 1192000 -485.29091 -485.29091 -13.872126 -24.171144 -1.6198625 -15.825371 -485.29091 0 1192100 -485.29091 -485.29091 0.37349291 0.47157523 -0.090363233 0.73926674 -485.29091 0 1192200 -485.29091 -485.29091 1.263449 1.8726196 0.47408061 1.4436468 -485.29091 0 1192300 -485.29091 -485.29091 0.0025838005 0.099262602 0.057181697 -0.1486929 -485.29091 0 1192400 -485.29091 -485.29091 0.05943816 0.040443538 0.12802342 0.0098475197 -485.29091 0 1192500 -485.29091 -485.29091 0.00027555957 -0.00064097268 -0.0003663207 0.0018339721 -485.29091 0 1192517 -485.29091 -485.29091 -0.0013865098 -0.00077878173 -0.0016650023 -0.0017157453 -485.29091 0 Loop time of 12.0374 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.290540513 -485.290907721 -485.290907721 Force two-norm initial, final = 0.418914 2.64652e-06 Force max component initial, final = 0.347462 1.36498e-06 Final line search alpha, max atom move = 1 1.36498e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 88.96 Neigh | 0.2468 | 0.2468 | 0.2468 | 0.0 | 2.05 Comm | 0.28899 | 0.28899 | 0.28899 | 0.0 | 2.40 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.18 Other | | 0.7706 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1192517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192517 -485.27845 -485.27845 36.333222 -59.063859 38.112735 129.95079 -485.27845 0 1192600 -485.2785 -485.2785 -0.077383057 -0.11775848 -0.55060933 0.43621864 -485.2785 0 1192700 -485.2785 -485.2785 0.44810529 -0.14587887 3.0315328 -1.5413381 -485.2785 0 1192795 -485.2785 -485.2785 0.0068695334 0.026038683 0.0097341514 -0.015164234 -485.2785 0 Loop time of 5.40846 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.27845206 -485.278497602 -485.278497602 Force two-norm initial, final = 0.124053 3.43799e-05 Force max component initial, final = 0.103394 2.07182e-05 Final line search alpha, max atom move = 1 2.07182e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.767 | 4.767 | 4.767 | 0.0 | 88.14 Neigh | 0.11426 | 0.11426 | 0.11426 | 0.0 | 2.11 Comm | 0.20255 | 0.20255 | 0.20255 | 0.0 | 3.75 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.01 Other | | 0.324 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1192795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192795 -485.29395 -485.29395 -15.817468 108.10623 -34.854015 -120.70462 -485.29395 0 1192800 -485.29398 -485.29398 -27.160055 -12.753422 -35.198617 -33.528125 -485.29398 0 1192900 -485.294 -485.294 1.2331883 3.136734 -0.30759468 0.87042549 -485.294 0 1193000 -485.294 -485.294 0.48362275 0.20417376 1.2633087 -0.016614182 -485.294 0 1193100 -485.294 -485.294 -0.18316958 0.31328028 -0.3450404 -0.51774862 -485.294 0 1193200 -485.294 -485.294 0.051514836 0.065158839 0.037085583 0.052300086 -485.294 0 1193300 -485.294 -485.294 -0.00083431639 -0.0047735089 0.0010634343 0.0012071254 -485.294 0 1193400 -485.294 -485.294 2.5087218e-05 -1.968003e-05 4.2226141e-05 5.2715541e-05 -485.294 0 1193500 -485.294 -485.294 9.9093326e-08 1.4968212e-07 2.5508096e-08 1.2208976e-07 -485.294 0 1193542 -485.294 -485.294 -1.7453631e-08 -4.5398449e-08 5.8666557e-09 -1.28291e-08 -485.294 0 Loop time of 14.3553 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.293945045 -485.293998492 -485.293998492 Force two-norm initial, final = 0.139763 4.67202e-11 Force max component initial, final = 0.0960394 3.61199e-11 Final line search alpha, max atom move = 1 3.61199e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 89.73 Neigh | 0.16574 | 0.16574 | 0.16574 | 0.0 | 1.15 Comm | 0.272 | 0.272 | 0.272 | 0.0 | 1.89 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.14 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.01 Other | | 1.014 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193542 -485.33639 -485.33639 -90.415644 275.389 -103.88305 -442.75288 -485.33639 0 1193600 -485.33679 -485.33679 0.52511425 3.3117409 -32.329888 30.59349 -485.33679 0 1193700 -485.3368 -485.3368 1.3155686 0.20402536 1.4716184 2.271062 -485.3368 0 1193800 -485.3368 -485.3368 0.91873756 0.50431647 2.1486016 0.10329458 -485.3368 0 1193900 -485.3368 -485.3368 0.55673754 0.19465999 0.96556566 0.50998697 -485.3368 0 1194000 -485.3368 -485.3368 0.46529015 0.40384338 0.65075017 0.34127688 -485.3368 0 1194100 -485.3368 -485.3368 0.010503817 0.019381476 0.001601887 0.010528088 -485.3368 0 1194200 -485.3368 -485.3368 0.00020907227 5.2558842e-05 0.00032797609 0.00024668187 -485.3368 0 1194300 -485.3368 -485.3368 -1.9682956e-07 4.3604748e-07 2.9594216e-07 -1.3224783e-06 -485.3368 0 1194400 -485.3368 -485.3368 -3.3665561e-09 -6.3672674e-09 -9.5154883e-09 5.7830873e-09 -485.3368 0 1194413 -485.3368 -485.3368 -2.2691614e-08 -2.7353271e-08 3.9981468e-09 -4.4719719e-08 -485.3368 0 Loop time of 16.7782 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.336390787 -485.336798557 -485.336798557 Force two-norm initial, final = 0.438929 4.37828e-11 Force max component initial, final = 0.352275 3.55825e-11 Final line search alpha, max atom move = 1 3.55825e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.043 | 15.043 | 15.043 | 0.0 | 89.66 Neigh | 0.19288 | 0.19288 | 0.19288 | 0.0 | 1.15 Comm | 0.57226 | 0.57226 | 0.57226 | 0.0 | 3.41 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0019326 | 0.0019326 | 0.0019326 | 0.0 | 0.01 Other | | 0.9676 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1194413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194413 -485.40398 -485.40398 -131.52031 434.41825 -165.75325 -663.22593 -485.40398 0 1194500 -485.40495 -485.40495 4.5080637 18.373249 -11.263954 6.4148959 -485.40495 0 1194600 -485.40497 -485.40497 3.7570731 5.134514 7.6623606 -1.5256553 -485.40497 0 1194700 -485.40497 -485.40497 0.14454045 0.1512365 0.22550906 0.056875786 -485.40497 0 1194800 -485.40497 -485.40497 -0.046585028 -0.13457757 0.46012465 -0.46530216 -485.40497 0 1194900 -485.40497 -485.40497 -0.0045833492 -0.0051880682 -0.0042519059 -0.0043100735 -485.40497 0 1195000 -485.40497 -485.40497 -4.415723e-05 -2.6567836e-05 -4.3546396e-05 -6.2357459e-05 -485.40497 0 1195100 -485.40497 -485.40497 -3.6350527e-06 3.1733028e-06 -1.0593725e-05 -3.4847361e-06 -485.40497 0 1195200 -485.40497 -485.40497 -3.7912155e-09 1.2630315e-08 -3.2514015e-08 8.5100534e-09 -485.40497 0 1195235 -485.40497 -485.40497 -6.3583214e-09 -1.1451821e-08 -5.4499147e-09 -2.1732288e-09 -485.40497 0 Loop time of 16.0628 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.40398453 -485.404967201 -485.404967201 Force two-norm initial, final = 0.669839 1.51851e-11 Force max component initial, final = 0.527661 9.10897e-12 Final line search alpha, max atom move = 1 9.10897e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.224 | 14.224 | 14.224 | 0.0 | 88.55 Neigh | 0.33328 | 0.33328 | 0.33328 | 0.0 | 2.07 Comm | 0.47746 | 0.47746 | 0.47746 | 0.0 | 2.97 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.01 Other | | 1.026 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1195235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195235 -485.49359 -485.49359 -185.43556 569.81234 -214.9633 -911.1557 -485.49359 0 1195300 -485.49529 -485.49529 -54.532827 -32.35149 -56.982348 -74.264642 -485.49529 0 1195400 -485.49534 -485.49534 -1.4807775 -12.751474 -0.57204677 8.8811883 -485.49534 0 1195500 -485.49534 -485.49534 -0.34972075 -1.7932031 1.9828102 -1.2387694 -485.49534 0 1195600 -485.49534 -485.49534 0.52832978 0.44666624 0.37132936 0.76699372 -485.49534 0 1195700 -485.49534 -485.49534 -0.3237106 -0.23334555 -0.36750089 -0.37028537 -485.49534 0 1195800 -485.49534 -485.49534 -0.025693834 -0.027036967 -0.0048632936 -0.045181242 -485.49534 0 1195900 -485.49534 -485.49534 -0.010070553 0.0097212062 -0.012266818 -0.027666049 -485.49534 0 1196000 -485.49534 -485.49534 6.9332809e-06 3.1946391e-05 -8.9264679e-05 7.8118131e-05 -485.49534 0 1196100 -485.49534 -485.49534 -6.0136733e-09 -1.5698982e-08 -1.2417255e-08 1.0075218e-08 -485.49534 0 1196131 -485.49534 -485.49534 -1.3067117e-08 -2.2562584e-09 -1.890171e-08 -1.8043384e-08 -485.49534 0 Loop time of 17.5954 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.493590393 -485.495342105 -485.495342105 Force two-norm initial, final = 0.904269 2.32295e-11 Force max component initial, final = 0.724847 1.50363e-11 Final line search alpha, max atom move = 1 1.50363e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.728 | 15.728 | 15.728 | 0.0 | 89.39 Neigh | 0.60717 | 0.60717 | 0.60717 | 0.0 | 3.45 Comm | 0.41104 | 0.41104 | 0.41104 | 0.0 | 2.34 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.01 Other | | 0.8468 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1196131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196131 -485.60061 -485.60061 -216.2612 686.72052 -261.02634 -1074.4778 -485.60061 0 1196200 -485.60303 -485.60303 -52.444964 -43.968516 -42.218365 -71.148012 -485.60303 0 1196300 -485.60308 -485.60308 -2.6933299 -1.0398581 -3.0296046 -4.010527 -485.60308 0 1196400 -485.60308 -485.60308 -0.20674877 0.73227101 -1.3265439 -0.025973427 -485.60308 0 1196490 -485.60308 -485.60308 -0.00055152561 -0.00014892124 0.0034102683 -0.0049159239 -485.60308 0 Loop time of 7.27574 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 = -485.600610348 -485.603078181 -485.603078181 Force two-norm initial, final = 1.07352 1.39626e-05 Force max component initial, final = 0.85466 3.91068e-06 Final line search alpha, max atom move = 1 3.91068e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5021 | 6.5021 | 6.5021 | 0.0 | 89.37 Neigh | 0.45053 | 0.45053 | 0.45053 | 0.0 | 6.19 Comm | 0.16429 | 0.16429 | 0.16429 | 0.0 | 2.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.29 Other | | 0.1375 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1196490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196490 -485.71845 -485.71845 -248.84412 750.16827 -306.01532 -1190.6853 -485.71845 0 1196500 -485.72074 -485.72074 218.51238 649.29608 348.87338 -342.63233 -485.72074 0 1196600 -485.72147 -485.72147 9.3646151 -7.2995685 -4.8724042 40.265818 -485.72147 0 1196700 -485.72148 -485.72148 1.9818902 3.9675179 -1.4873212 3.4654739 -485.72148 0 1196800 -485.72148 -485.72148 -1.339876 -2.1446075 -2.2549516 0.379931 -485.72148 0 1196900 -485.72148 -485.72148 0.0085449874 -0.0082188627 -0.014132332 0.047986157 -485.72148 0 1197000 -485.72148 -485.72148 -0.00084355501 -0.0012037209 -0.0006923437 -0.00063460048 -485.72148 0 1197100 -485.72148 -485.72148 -1.996761e-08 1.047365e-07 -8.621208e-08 -7.8427249e-08 -485.72148 0 1197200 -485.72148 -485.72148 1.5780659e-08 6.9180514e-08 1.4201798e-08 -3.6040337e-08 -485.72148 0 1197215 -485.72148 -485.72148 -9.9519627e-09 -5.8110768e-09 -5.3961377e-09 -1.8648674e-08 -485.72148 0 Loop time of 14.2462 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.718454075 -485.721480393 -485.721480393 Force two-norm initial, final = 1.18679 2.37021e-11 Force max component initial, final = 0.946957 1.48334e-11 Final line search alpha, max atom move = 1 1.48334e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.371 | 12.371 | 12.371 | 0.0 | 86.84 Neigh | 0.42494 | 0.42494 | 0.42494 | 0.0 | 2.98 Comm | 0.42133 | 0.42133 | 0.42133 | 0.0 | 2.96 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 1.027 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1197215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197215 -485.83848 -485.83848 -246.2853 803.07978 -358.01334 -1183.9224 -485.83848 0 1197300 -485.84161 -485.84161 18.742199 -61.229346 -10.270932 127.72688 -485.84161 0 1197400 -485.84163 -485.84163 7.5600282 -1.0329506 7.412712 16.300323 -485.84163 0 1197500 -485.84164 -485.84164 -0.0040692 -0.055848022 -0.48366267 0.52730309 -485.84164 0 1197600 -485.84164 -485.84164 -0.029721903 0.81427152 -0.04319782 -0.86023941 -485.84164 0 1197700 -485.84164 -485.84164 -0.037313091 -0.017271421 -0.082142724 -0.012525128 -485.84164 0 1197800 -485.84164 -485.84164 0.0096689393 0.014528201 0.0046962285 0.0097823882 -485.84164 0 1197843 -485.84164 -485.84164 -0.0015029768 -0.00054569031 0.0056668787 -0.0096301187 -485.84164 0 Loop time of 12.5264 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.838483786 -485.841637688 -485.841637688 Force two-norm initial, final = 1.21412 8.99183e-06 Force max component initial, final = 0.941427 7.65869e-06 Final line search alpha, max atom move = 1 7.65869e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.831 | 10.831 | 10.831 | 0.0 | 86.46 Neigh | 0.63125 | 0.63125 | 0.63125 | 0.0 | 5.04 Comm | 0.45203 | 0.45203 | 0.45203 | 0.0 | 3.61 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.01 Other | | 0.6109 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 72 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 : 1197843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197843 -485.95037 -485.95037 -247.51312 767.30544 -389.46821 -1120.3766 -485.95037 0 1197900 -485.95308 -485.95308 3.5329114 -56.943487 8.1182291 59.423993 -485.95308 0 1198000 -485.95317 -485.95317 -4.5500486 -5.7850459 -4.2358151 -3.6292848 -485.95317 0 1198100 -485.95317 -485.95317 -1.5067857 -1.2857256 0.76079985 -3.9954314 -485.95317 0 1198200 -485.95317 -485.95317 0.47655448 0.52483598 0.24232821 0.66249925 -485.95317 0 1198300 -485.95317 -485.95317 -0.19497637 -0.13145594 -0.13794094 -0.31553224 -485.95317 0 1198400 -485.95317 -485.95317 -0.00052281942 -0.0038629461 -0.00018633031 0.0024808181 -485.95317 0 1198500 -485.95317 -485.95317 -1.5001072e-05 -3.6781066e-05 -1.7784641e-05 9.5624895e-06 -485.95317 0 1198600 -485.95317 -485.95317 -6.6474328e-07 -8.448287e-07 -8.9869665e-07 -2.507045e-07 -485.95317 0 1198700 -485.95317 -485.95317 -2.4101147e-09 1.4141145e-09 -4.2372992e-09 -4.4071594e-09 -485.95317 0 1198728 -485.95317 -485.95317 -5.6890642e-09 -1.1786477e-08 1.5683565e-09 -6.8490724e-09 -485.95317 0 Loop time of 17.4986 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 = -485.950365764 -485.953172985 -485.953172985 Force two-norm initial, final = 1.16078 1.11727e-11 Force max component initial, final = 0.890747 9.36629e-12 Final line search alpha, max atom move = 1 9.36629e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.305 | 15.305 | 15.305 | 0.0 | 87.47 Neigh | 0.66154 | 0.66154 | 0.66154 | 0.0 | 3.78 Comm | 0.56586 | 0.56586 | 0.56586 | 0.0 | 3.23 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.01 Other | | 0.9636 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1198728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198728 -486.04244 -486.04244 -197.51767 709.32728 -388.67046 -913.20983 -486.04244 0 1198800 -486.04431 -486.04431 -65.681466 -146.18497 -22.12687 -28.732558 -486.04431 0 1198900 -486.04435 -486.04435 0.95673328 -1.2465632 -0.84546343 4.9622264 -486.04435 0 1199000 -486.04436 -486.04436 0.34405488 0.71418123 -0.029942676 0.3479261 -486.04436 0 1199100 -486.04436 -486.04436 0.007485822 0.010409345 0.0041495257 0.0078985954 -486.04436 0 1199200 -486.04436 -486.04436 1.3408627e-05 2.6015864e-05 2.8815512e-05 -1.4605494e-05 -486.04436 0 1199219 -486.04436 -486.04436 -4.7880747e-05 -1.6728396e-06 -0.00012899559 -1.2973814e-05 -486.04436 0 Loop time of 9.92974 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.042437975 -486.044355532 -486.044355532 Force two-norm initial, final = 0.999158 1.16448e-07 Force max component initial, final = 0.725927 1.02548e-07 Final line search alpha, max atom move = 1 1.02548e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6626 | 8.6626 | 8.6626 | 0.0 | 87.24 Neigh | 0.53331 | 0.53331 | 0.53331 | 0.0 | 5.37 Comm | 0.25337 | 0.25337 | 0.25337 | 0.0 | 2.55 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.01 Other | | 0.4791 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1199219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199219 -486.10285 -486.10285 -153.78655 553.59523 -389.70166 -625.25322 -486.10285 0 1199300 -486.10374 -486.10374 46.123022 79.560401 66.982269 -8.1736029 -486.10374 0 1199400 -486.10376 -486.10376 1.0597238 2.2302861 -1.3567246 2.3056098 -486.10376 0 1199500 -486.10376 -486.10376 0.51439438 -0.96468134 1.5776186 0.9302459 -486.10376 0 1199600 -486.10376 -486.10376 -0.00033681708 -8.1933696e-06 -0.00083155117 -0.00017070672 -486.10376 0 1199700 -486.10376 -486.10376 -7.011229e-06 -1.4972576e-05 -1.071633e-05 4.6552194e-06 -486.10376 0 1199800 -486.10376 -486.10376 -3.6691592e-08 -1.4440495e-07 -7.4811324e-08 1.091415e-07 -486.10376 0 1199900 -486.10376 -486.10376 8.1495288e-09 2.0080338e-08 -2.8288319e-09 7.1970804e-09 -486.10376 0 1199951 -486.10376 -486.10376 5.330731e-10 1.3741951e-09 5.3275487e-10 -3.0773064e-10 -486.10376 0 Loop time of 14.4757 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 = -486.102851544 -486.10376184 -486.10376184 Force two-norm initial, final = 0.749865 5.8382e-12 Force max component initial, final = 0.496966 1.90652e-12 Final line search alpha, max atom move = 1 1.90652e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.625 | 12.625 | 12.625 | 0.0 | 87.21 Neigh | 0.72571 | 0.72571 | 0.72571 | 0.0 | 5.01 Comm | 0.22761 | 0.22761 | 0.22761 | 0.0 | 1.57 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.15 Other | | 0.8756 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1199951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199951 -486.12137 -486.12137 -56.816796 366.01899 -345.36908 -191.10029 -486.12137 0 1200000 -486.12152 -486.12152 5.6878944 10.208467 16.053537 -9.198321 -486.12152 0 1200100 -486.12153 -486.12153 -4.7880845 -3.745413 -6.3449743 -4.2738662 -486.12153 0 1200200 -486.12153 -486.12153 0.62310617 0.18458393 1.0320845 0.65265007 -486.12153 0 1200300 -486.12153 -486.12153 -0.17960777 -0.98717781 0.54197792 -0.093623412 -486.12153 0 1200400 -486.12153 -486.12153 0.016057368 -0.042768554 0.062685598 0.028255061 -486.12153 0 1200500 -486.12153 -486.12153 0.012946151 0.0090657845 0.014637138 0.01513553 -486.12153 0 1200600 -486.12153 -486.12153 0.0016909242 0.0016601453 0.0018241118 0.0015885156 -486.12153 0 1200700 -486.12153 -486.12153 -0.00019657789 -0.00022201569 -0.00017591547 -0.00019180251 -486.12153 0 1200800 -486.12153 -486.12153 -8.0970692e-08 -1.3745861e-07 -1.9742367e-08 -8.5711102e-08 -486.12153 0 1200816 -486.12153 -486.12153 -3.8619964e-09 -7.7439681e-09 -7.7310561e-09 3.8890349e-09 -486.12153 0 Loop time of 16.5429 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.121373876 -486.121528182 -486.121528182 Force two-norm initial, final = 0.431861 1.68981e-11 Force max component initial, final = 0.290894 6.15334e-12 Final line search alpha, max atom move = 1 6.15334e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.738 | 14.738 | 14.738 | 0.0 | 89.09 Neigh | 0.16809 | 0.16809 | 0.16809 | 0.0 | 1.02 Comm | 0.48558 | 0.48558 | 0.48558 | 0.0 | 2.94 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.038496 | 0.038496 | 0.038496 | 0.0 | 0.23 Other | | 1.112 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1200816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200816 -486.09214 -486.09214 60.188498 162.06469 -266.43474 284.93554 -486.09214 0 1200900 -486.09237 -486.09237 -1.3063107 3.3526844 5.1676705 -12.439287 -486.09237 0 1201000 -486.09238 -486.09238 -0.33699202 4.3625012 -1.5267921 -3.8466852 -486.09238 0 1201100 -486.09238 -486.09238 -0.14318462 0.67618321 -1.0737319 -0.03200517 -486.09238 0 1201200 -486.09238 -486.09238 -1.2457743 -0.71788622 -1.9164192 -1.1030174 -486.09238 0 1201300 -486.09238 -486.09238 -0.0028174597 -0.006795238 -0.0010860171 -0.00057112397 -486.09238 0 1201400 -486.09238 -486.09238 -0.0002404705 4.2573551e-05 -0.00081093453 4.6949471e-05 -486.09238 0 1201500 -486.09238 -486.09238 -3.0395614e-06 -1.3948358e-06 -3.3276285e-06 -4.3962199e-06 -486.09238 0 1201600 -486.09238 -486.09238 1.5052688e-08 -1.6864161e-08 5.013889e-08 1.1883334e-08 -486.09238 0 1201700 -486.09238 -486.09238 -9.5743457e-10 1.7509148e-08 -3.6275355e-08 1.5893903e-08 -486.09238 0 1201729 -486.09238 -486.09238 2.6471423e-08 2.3403381e-08 2.1185787e-08 3.48251e-08 -486.09238 0 Loop time of 18.5287 on 1 procs for 913 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 = -486.092140104 -486.092377075 -486.092377075 Force two-norm initial, final = 0.346727 3.77469e-11 Force max component initial, final = 0.226446 2.76753e-11 Final line search alpha, max atom move = 1 2.76753e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.531 | 16.531 | 16.531 | 0.0 | 89.22 Neigh | 0.3481 | 0.3481 | 0.3481 | 0.0 | 1.88 Comm | 0.32956 | 0.32956 | 0.32956 | 0.0 | 1.78 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.12 Other | | 1.297 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1201729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201729 -486.01531 -486.01531 178.61626 -34.248998 -195.49447 765.59225 -486.01531 0 1201800 -486.01659 -486.01659 -30.607019 -55.891305 -50.475062 14.54531 -486.01659 0 1201900 -486.01661 -486.01661 1.1301872 -0.037386915 6.2525008 -2.8245521 -486.01661 0 1202000 -486.01661 -486.01661 0.45100946 0.78246784 1.0879533 -0.51739275 -486.01661 0 1202100 -486.01661 -486.01661 -0.0016795402 0.094696649 -0.09597498 -0.0037602896 -486.01661 0 1202200 -486.01661 -486.01661 0.0025768804 -0.010439174 0.011558786 0.0066110289 -486.01661 0 1202290 -486.01661 -486.01661 0.00030107237 0.00038025313 0.00031509897 0.00020786501 -486.01661 0 Loop time of 11.7012 on 1 procs for 561 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 = -486.015312433 -486.01661195 -486.01661195 Force two-norm initial, final = 0.662565 4.60069e-07 Force max component initial, final = 0.608457 3.02251e-07 Final line search alpha, max atom move = 1 3.02251e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 86.42 Neigh | 0.43149 | 0.43149 | 0.43149 | 0.0 | 3.69 Comm | 0.3578 | 0.3578 | 0.3578 | 0.0 | 3.06 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.18 Other | | 0.7783 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1202290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202290 -485.89696 -485.89696 267.1871 -298.68638 -112.15464 1212.4023 -485.89696 0 1202300 -485.89929 -485.89929 73.692792 103.55069 41.08531 76.442379 -485.89929 0 1202400 -485.90002 -485.90002 -1.5102054 -2.3296524 -0.28804862 -1.912915 -485.90002 0 1202500 -485.90002 -485.90002 -1.4700085 -3.5005313 -0.092840692 -0.81665348 -485.90002 0 1202600 -485.90003 -485.90003 -0.0029125525 -0.15343148 0.0845362 0.060157622 -485.90003 0 1202700 -485.90003 -485.90003 0.006091345 -0.06139242 0.11412035 -0.034453891 -485.90003 0 1202800 -485.90003 -485.90003 -0.00016928954 -0.00018278637 9.2322222e-05 -0.00041740448 -485.90003 0 1202900 -485.90003 -485.90003 -3.3705302e-05 -5.1501539e-05 -1.1668924e-05 -3.7945442e-05 -485.90003 0 1203000 -485.90003 -485.90003 8.1187503e-09 1.3977534e-07 -8.4484212e-08 -3.0934877e-08 -485.90003 0 1203038 -485.90003 -485.90003 -4.4358775e-08 -1.3060637e-08 -2.4721026e-08 -9.5294663e-08 -485.90003 0 Loop time of 15.4297 on 1 procs for 748 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 = -485.896961893 -485.900025204 -485.900025204 Force two-norm initial, final = 1.04739 1.01934e-10 Force max component initial, final = 0.963664 7.57331e-11 Final line search alpha, max atom move = 1 7.57331e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 88.61 Neigh | 0.50701 | 0.50701 | 0.50701 | 0.0 | 3.29 Comm | 0.38997 | 0.38997 | 0.38997 | 0.0 | 2.53 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.01 Other | | 0.8582 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1203038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203038 -485.74766 -485.74766 324.47076 -483.41946 -73.381598 1530.2133 -485.74766 0 1203100 -485.75236 -485.75236 -29.516603 -17.72891 -33.645021 -37.175878 -485.75236 0 1203200 -485.75248 -485.75248 1.5210386 2.1194262 0.84786834 1.5958213 -485.75248 0 1203300 -485.75248 -485.75248 0.41820053 0.37755957 -0.016894367 0.89393639 -485.75248 0 1203400 -485.75248 -485.75248 0.0080516967 0.22620905 -0.010848363 -0.1912056 -485.75248 0 1203500 -485.75248 -485.75248 -0.068746259 -0.062430307 -0.094568051 -0.049240419 -485.75248 0 1203555 -485.75248 -485.75248 0.028336304 0.056875281 0.026047839 0.0020857922 -485.75248 0 Loop time of 10.947 on 1 procs for 517 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 = -485.747656471 -485.752481127 -485.752481127 Force two-norm initial, final = 1.34124 5.00961e-05 Force max component initial, final = 1.21647 4.52325e-05 Final line search alpha, max atom move = 1 4.52325e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4909 | 9.4909 | 9.4909 | 0.0 | 86.70 Neigh | 0.43109 | 0.43109 | 0.43109 | 0.0 | 3.94 Comm | 0.24533 | 0.24533 | 0.24533 | 0.0 | 2.24 Output | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.01 Other | | 0.7776 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1203555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203555 -485.57969 -485.57969 381.87381 -619.32398 -6.9694587 1771.9149 -485.57969 0 1203600 -485.58564 -485.58564 15.780842 -12.556761 58.575471 1.3238159 -485.58564 0 1203700 -485.58589 -485.58589 -4.9589185 -11.456916 -17.142667 13.722828 -485.58589 0 1203800 -485.5859 -485.5859 0.18503787 -0.38040317 0.24743879 0.688078 -485.5859 0 1203900 -485.5859 -485.5859 0.12062499 0.22335147 0.10898777 0.029535726 -485.5859 0 1204000 -485.5859 -485.5859 0.01046718 0.012980511 0.010323104 0.0080979268 -485.5859 0 1204011 -485.5859 -485.5859 -0.0021183555 0.0019033843 -0.0042129572 -0.0040454936 -485.5859 0 Loop time of 9.7231 on 1 procs for 456 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 = -485.579690331 -485.5858958 -485.5858958 Force two-norm initial, final = 1.5638 5.40622e-06 Force max component initial, final = 1.40889 3.35036e-06 Final line search alpha, max atom move = 1 3.35036e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2648 | 8.2648 | 8.2648 | 0.0 | 85.00 Neigh | 0.58186 | 0.58186 | 0.58186 | 0.0 | 5.98 Comm | 0.21781 | 0.21781 | 0.21781 | 0.0 | 2.24 Output | 0.020695 | 0.020695 | 0.020695 | 0.0 | 0.21 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.6369 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 65 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 : 1204011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204011 -485.40528 -485.40528 381.40883 -731.10238 23.127369 1852.2015 -485.40528 0 1204100 -485.41194 -485.41194 -13.286337 -4.6375877 -0.31895104 -34.902472 -485.41194 0 1204200 -485.41197 -485.41197 -1.5098242 -4.4347356 0.055886546 -0.15062356 -485.41197 0 1204300 -485.41197 -485.41197 0.51306724 0.41625998 0.23127936 0.89166237 -485.41197 0 1204400 -485.41197 -485.41197 0.0043021905 0.0089848028 0.0013056722 0.0026160965 -485.41197 0 1204500 -485.41197 -485.41197 0.00017133472 0.00018750627 0.00023639726 9.010062e-05 -485.41197 0 1204600 -485.41197 -485.41197 1.2406673e-07 1.536722e-06 1.4466899e-06 -2.6112117e-06 -485.41197 0 1204700 -485.41197 -485.41197 -1.8249248e-07 1.1760853e-07 -4.4633712e-07 -2.1874887e-07 -485.41197 0 1204764 -485.41197 -485.41197 -8.6833296e-09 -8.3979691e-09 -1.0057932e-08 -7.5940879e-09 -485.41197 0 Loop time of 15.7422 on 1 procs for 753 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 = -485.40527795 -485.411970463 -485.411970463 Force two-norm initial, final = 1.65743 2.00641e-11 Force max component initial, final = 1.47307 8.00037e-12 Final line search alpha, max atom move = 1 8.00037e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 89.17 Neigh | 0.50745 | 0.50745 | 0.50745 | 0.0 | 3.22 Comm | 0.37064 | 0.37064 | 0.37064 | 0.0 | 2.35 Output | 0.020684 | 0.020684 | 0.020684 | 0.0 | 0.13 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.11 Other | | 0.7886 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1204764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204764 -485.4904 -485.4904 -176.65294 -0.86059473 284.04192 -813.14015 -485.4904 0 1204800 -485.49162 -485.49162 -93.848131 -1.5052266 -38.289085 -241.75008 -485.49162 0 1204900 -485.49174 -485.49174 0.78524005 0.9636862 1.6228104 -0.23077648 -485.49174 0 1205000 -485.49174 -485.49174 -0.26880441 -0.21191756 -1.1734561 0.57896043 -485.49174 0 1205100 -485.49174 -485.49174 -0.44557489 -0.85131674 -0.65090128 0.16549334 -485.49174 0 1205200 -485.49174 -485.49174 -0.061994013 0.033116418 0.03067341 -0.24977187 -485.49174 0 1205300 -485.49174 -485.49174 0.0076355262 0.0035977208 -0.001998535 0.021307393 -485.49174 0 1205400 -485.49174 -485.49174 -0.00086589268 4.1044955e-05 -0.0015718492 -0.0010668738 -485.49174 0 1205500 -485.49174 -485.49174 -2.2075653e-06 -1.6502174e-05 1.1705674e-05 -1.8261958e-06 -485.49174 0 1205600 -485.49174 -485.49174 4.8680394e-09 1.8956633e-09 -7.8076446e-10 1.3489219e-08 -485.49174 0 1205660 -485.49174 -485.49174 6.0990611e-10 9.1074418e-10 -1.6966556e-09 2.6156297e-09 -485.49174 0 Loop time of 18.6141 on 1 procs for 896 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 = -485.490395447 -485.49173941 -485.49173941 Force two-norm initial, final = 0.717396 5.06411e-12 Force max component initial, final = 0.646854 2.08089e-12 Final line search alpha, max atom move = 1 2.08089e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.563 | 16.563 | 16.563 | 0.0 | 88.98 Neigh | 0.53701 | 0.53701 | 0.53701 | 0.0 | 2.88 Comm | 0.30344 | 0.30344 | 0.30344 | 0.0 | 1.63 Output | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.00 Modify | 0.0022128 | 0.0022128 | 0.0022128 | 0.0 | 0.01 Other | | 1.208 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1205660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205660 -485.32311 -485.32311 349.8606 -770.62891 98.899051 1721.3116 -485.32311 0 1205700 -485.32863 -485.32863 56.495443 -25.912312 116.18725 79.211389 -485.32863 0 1205800 -485.32893 -485.32893 -9.5905368 -13.368473 9.5363584 -24.939496 -485.32893 0 1205900 -485.32893 -485.32893 -3.689829 -1.8987762 -4.8000822 -4.3706288 -485.32893 0 1206000 -485.32893 -485.32893 -1.5670765 -1.8589972 -1.5188157 -1.3234166 -485.32893 0 1206100 -485.32893 -485.32893 -0.47832718 -1.4795549 0.10800191 -0.063428515 -485.32893 0 1206200 -485.32893 -485.32893 -0.00021313657 -0.033491104 0.16790391 -0.13505221 -485.32893 0 1206250 -485.32893 -485.32893 -0.013441244 -0.14144752 0.032905362 0.068218424 -485.32893 0 Loop time of 12.3958 on 1 procs for 590 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 = -485.323112016 -485.328933 -485.328933 Force two-norm initial, final = 1.57004 0.000146147 Force max component initial, final = 1.36915 0.000112565 Final line search alpha, max atom move = 1 0.000112565 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 88.11 Neigh | 0.56222 | 0.56222 | 0.56222 | 0.0 | 4.54 Comm | 0.28963 | 0.28963 | 0.28963 | 0.0 | 2.34 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.01 Other | | 0.6203 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1206250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206250 -485.1707 -485.1707 326.89521 -751.75659 92.684336 1639.7579 -485.1707 0 1206300 -485.1757 -485.1757 18.722366 11.518694 30.745341 13.903062 -485.1757 0 1206400 -485.17583 -485.17583 -1.1289054 -1.1374046 -2.7405281 0.49121652 -485.17583 0 1206500 -485.17583 -485.17583 1.1701283 2.8744933 2.3473756 -1.711484 -485.17583 0 1206600 -485.17583 -485.17583 -0.35481852 -0.21913214 -0.12741927 -0.71790414 -485.17583 0 1206700 -485.17583 -485.17583 0.008592386 0.012958864 0.0083907677 0.004427526 -485.17583 0 1206800 -485.17583 -485.17583 0.0038438532 0.0045145378 0.0047233841 0.0022936376 -485.17583 0 1206900 -485.17583 -485.17583 0.00024952023 -0.00017695644 0.0010722532 -0.00014673611 -485.17583 0 1207000 -485.17583 -485.17583 5.8705919e-08 -4.7043375e-06 2.7442255e-06 2.1362297e-06 -485.17583 0 1207100 -485.17583 -485.17583 -7.7182894e-10 1.0831523e-08 -4.2232947e-09 -8.9237147e-09 -485.17583 0 1207152 -485.17583 -485.17583 -1.8930692e-09 -5.7147571e-09 1.852287e-09 -1.8167376e-09 -485.17583 0 Loop time of 18.6963 on 1 procs for 902 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 = -485.170697684 -485.175832551 -485.175832551 Force two-norm initial, final = 1.49998 6.38892e-12 Force max component initial, final = 1.30458 4.54872e-12 Final line search alpha, max atom move = 1 4.54872e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.943 | 15.943 | 15.943 | 0.0 | 85.27 Neigh | 0.47718 | 0.47718 | 0.47718 | 0.0 | 2.55 Comm | 0.55471 | 0.55471 | 0.55471 | 0.0 | 2.97 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.023288 | 0.023288 | 0.023288 | 0.0 | 0.12 Other | | 1.698 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1207152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207152 -485.03572 -485.03572 290.4889 -678.47859 90.992172 1458.9531 -485.03572 0 1207200 -485.03961 -485.03961 -31.590288 7.79661 -40.333998 -62.233474 -485.03961 0 1207300 -485.03978 -485.03978 -24.537526 -57.515365 39.540494 -55.637707 -485.03978 0 1207400 -485.03979 -485.03979 -0.31689962 -0.038741792 -0.52928219 -0.38267487 -485.03979 0 1207500 -485.03979 -485.03979 0.00069140691 0.018014227 -0.026860781 0.010920775 -485.03979 0 1207584 -485.03979 -485.03979 3.8578366e-06 -1.0911836e-05 1.7216275e-05 5.2690704e-06 -485.03979 0 Loop time of 8.78997 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.035720584 -485.039785326 -485.039785326 Force two-norm initial, final = 1.3381 1.72112e-08 Force max component initial, final = 1.16098 1.37017e-08 Final line search alpha, max atom move = 1 1.37017e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.523 | 7.523 | 7.523 | 0.0 | 85.59 Neigh | 0.6931 | 0.6931 | 0.6931 | 0.0 | 7.89 Comm | 0.17123 | 0.17123 | 0.17123 | 0.0 | 1.95 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.01 Other | | 0.4015 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1207584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207584 -484.92349 -484.92349 252.73457 -572.00268 88.58569 1241.6207 -484.92349 0 1207600 -484.92587 -484.92587 -87.873691 -244.56849 42.653038 -61.705625 -484.92587 0 1207700 -484.92633 -484.92633 -0.53663009 -3.7520729 -6.0408684 8.183051 -484.92633 0 1207800 -484.92633 -484.92633 -0.11144293 0.66502258 -0.33393484 -0.66541652 -484.92633 0 1207900 -484.92633 -484.92633 -0.19297648 -0.54743499 -0.17717846 0.14568402 -484.92633 0 1208000 -484.92633 -484.92633 -0.014896766 -0.015432723 0.002466902 -0.031724477 -484.92633 0 1208100 -484.92633 -484.92633 -3.9231829e-06 -0.00056001074 0.0010252095 -0.00047696832 -484.92633 0 1208200 -484.92633 -484.92633 -5.5993017e-07 -9.9504325e-07 2.6044609e-07 -9.4519336e-07 -484.92633 0 1208300 -484.92633 -484.92633 3.4078692e-08 5.2054286e-08 -1.6238241e-10 5.0344171e-08 -484.92633 0 1208334 -484.92633 -484.92633 2.0027689e-08 -4.7901236e-09 -1.7816434e-08 8.2689626e-08 -484.92633 0 Loop time of 14.854 on 1 procs for 750 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 = -484.923489677 -484.926332786 -484.926332786 Force two-norm initial, final = 1.13613 6.77641e-11 Force max component initial, final = 0.988244 6.58092e-11 Final line search alpha, max atom move = 1 6.58092e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 86.72 Neigh | 0.47348 | 0.47348 | 0.47348 | 0.0 | 3.19 Comm | 0.38713 | 0.38713 | 0.38713 | 0.0 | 2.61 Output | 0.045244 | 0.045244 | 0.045244 | 0.0 | 0.30 Modify | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.01 Other | | 1.065 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1208334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208334 -484.8374 -484.8374 206.58536 -428.70831 69.924944 978.53946 -484.8374 0 1208400 -484.8391 -484.8391 -16.452835 -118.66008 28.437058 40.864512 -484.8391 0 1208500 -484.83913 -484.83913 -0.75695756 -0.76552543 -2.0475854 0.5422381 -484.83913 0 1208600 -484.83913 -484.83913 -1.1623936 0.50063967 -2.8458495 -1.141971 -484.83913 0 1208700 -484.83913 -484.83913 0.13035406 0.15623462 0.17974799 0.055079563 -484.83913 0 1208800 -484.83913 -484.83913 -0.0042891104 -0.014146485 0.0039524372 -0.0026732832 -484.83913 0 1208817 -484.83913 -484.83913 -0.0082509873 0.0021122979 -0.020171224 -0.0066940358 -484.83913 0 Loop time of 9.80679 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.837399055 -484.839131622 -484.839131622 Force two-norm initial, final = 0.887104 1.72533e-05 Force max component initial, final = 0.778988 1.60592e-05 Final line search alpha, max atom move = 1 1.60592e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4062 | 8.4062 | 8.4062 | 0.0 | 85.72 Neigh | 0.62041 | 0.62041 | 0.62041 | 0.0 | 6.33 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 1.90 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.01 Other | | 0.5922 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1208817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208817 -484.77977 -484.77977 142.71428 -281.08219 45.665099 663.55993 -484.77977 0 1208900 -484.78056 -484.78056 8.3495457 -3.7572946 2.4520817 26.35385 -484.78056 0 1209000 -484.78056 -484.78056 -0.32150462 -1.384544 0.82409976 -0.40406961 -484.78056 0 1209100 -484.78056 -484.78056 0.016525287 0.25892649 -0.41936814 0.21001751 -484.78056 0 1209200 -484.78056 -484.78056 -0.19134034 -0.13724838 -0.20781528 -0.22895735 -484.78056 0 1209300 -484.78056 -484.78056 -0.0078187841 -0.0010323573 0.0030371693 -0.025461164 -484.78056 0 1209400 -484.78056 -484.78056 0.00015389584 0.00014091133 9.8628199e-05 0.000222148 -484.78056 0 1209500 -484.78056 -484.78056 -5.320743e-07 -6.8770645e-07 -4.4009825e-07 -4.684182e-07 -484.78056 0 1209509 -484.78056 -484.78056 -4.8768689e-07 -4.1400687e-07 -4.2544913e-07 -6.2360467e-07 -484.78056 0 Loop time of 13.5705 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 = -484.779770821 -484.780559556 -484.780559556 Force two-norm initial, final = 0.598361 7.51463e-10 Force max component initial, final = 0.52832 4.96488e-10 Final line search alpha, max atom move = 1 4.96488e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.062 | 12.062 | 12.062 | 0.0 | 88.88 Neigh | 0.26045 | 0.26045 | 0.26045 | 0.0 | 1.92 Comm | 0.36891 | 0.36891 | 0.36891 | 0.0 | 2.72 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.16 Other | | 0.8571 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1209509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209509 -484.75198 -484.75198 67.191621 -142.66393 14.300214 329.93858 -484.75198 0 1209600 -484.75218 -484.75218 4.9017888 16.443335 -11.283842 9.5458732 -484.75218 0 1209700 -484.75218 -484.75218 0.55403274 1.0363632 1.5126632 -0.88692815 -484.75218 0 1209800 -484.75218 -484.75218 0.31235088 0.98931574 -0.37908615 0.32682304 -484.75218 0 1209900 -484.75218 -484.75218 -0.0013317619 -0.16192256 0.2531708 -0.095243526 -484.75218 0 1210000 -484.75218 -484.75218 -0.00069856251 -0.00100018 -0.00061370011 -0.00048180746 -484.75218 0 1210100 -484.75218 -484.75218 -4.6715046e-07 -1.4191218e-06 -2.7454435e-06 2.7631139e-06 -484.75218 0 1210200 -484.75218 -484.75218 -1.7330662e-09 -6.9399556e-08 4.7467916e-08 1.6732441e-08 -484.75218 0 1210300 -484.75218 -484.75218 9.917577e-09 8.9456048e-09 1.1586489e-08 9.2206372e-09 -484.75218 0 1210359 -484.75218 -484.75218 -5.2357263e-10 3.7177597e-10 -2.3257215e-09 3.8322761e-10 -484.75218 0 Loop time of 16.6065 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.751981412 -484.752178365 -484.752178365 Force two-norm initial, final = 0.298082 3.30053e-12 Force max component initial, final = 0.26272 1.85196e-12 Final line search alpha, max atom move = 1 1.85196e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.879 | 14.879 | 14.879 | 0.0 | 89.60 Neigh | 0.26373 | 0.26373 | 0.26373 | 0.0 | 1.59 Comm | 0.34835 | 0.34835 | 0.34835 | 0.0 | 2.10 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.01 Other | | 1.113 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1210359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210359 -484.75469 -484.75469 -5.5087236 14.643857 -3.1127446 -28.057283 -484.75469 0 1210400 -484.75471 -484.75471 1.2322588 0.96917329 0.95279206 1.7748109 -484.75471 0 1210500 -484.75471 -484.75471 3.1637043 2.595394 4.135615 2.7601041 -484.75471 0 1210600 -484.75471 -484.75471 -0.12056594 -0.11852464 -0.36321003 0.12003686 -484.75471 0 1210700 -484.75471 -484.75471 0.025288753 0.02091949 0.031621837 0.023324932 -484.75471 0 1210800 -484.75471 -484.75471 -0.00020366481 -0.00019122531 -6.9568053e-05 -0.00035020107 -484.75471 0 1210874 -484.75471 -484.75471 -6.1733677e-08 -1.5532457e-08 -4.9883588e-08 -1.1978499e-07 -484.75471 0 Loop time of 9.99219 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.754694569 -484.754712292 -484.754712292 Force two-norm initial, final = 0.0355308 3.21648e-10 Force max component initial, final = 0.0223423 9.5386e-11 Final line search alpha, max atom move = 1 9.5386e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0159 | 9.0159 | 9.0159 | 0.0 | 90.23 Neigh | 0.060253 | 0.060253 | 0.060253 | 0.0 | 0.60 Comm | 0.27047 | 0.27047 | 0.27047 | 0.0 | 2.71 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.01 Other | | 0.6442 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1210874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210874 -484.78777 -484.78777 -52.53257 198.16046 -19.640661 -336.11751 -484.78777 0 1210900 -484.78799 -484.78799 -39.008427 -17.241303 -66.533107 -33.250871 -484.78799 0 1211000 -484.78801 -484.78801 -0.68248389 -5.3052217 0.40898048 2.8487896 -484.78801 0 1211100 -484.78801 -484.78801 -0.15909571 -1.5711202 -0.98232204 2.0761551 -484.78801 0 1211200 -484.78801 -484.78801 -0.10253213 0.5196777 0.081974458 -0.90924855 -484.78801 0 1211300 -484.78801 -484.78801 -0.017731408 -0.094390985 -0.056755419 0.097952181 -484.78801 0 1211314 -484.78801 -484.78801 -0.021112023 0.011314549 -0.0096893372 -0.064961283 -484.78801 0 Loop time of 8.69448 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.78776557 -484.788011116 -484.788011116 Force two-norm initial, final = 0.324677 6.39783e-05 Force max component initial, final = 0.267652 5.17306e-05 Final line search alpha, max atom move = 1 5.17306e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7005 | 7.7005 | 7.7005 | 0.0 | 88.57 Neigh | 0.23743 | 0.23743 | 0.23743 | 0.0 | 2.73 Comm | 0.31465 | 0.31465 | 0.31465 | 0.0 | 3.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.01 Other | | 0.4407 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1211314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211314 -484.85033 -484.85033 -137.13519 314.32477 -48.332023 -677.39832 -484.85033 0 1211400 -484.8512 -484.8512 -1.9491651 -1.47487 -2.0590465 -2.3135789 -484.8512 0 1211500 -484.85121 -484.85121 -0.84680232 -0.87412295 -0.37895802 -1.287326 -484.85121 0 1211600 -484.85121 -484.85121 0.45521426 0.40227935 0.092022538 0.8713409 -484.85121 0 1211700 -484.85121 -484.85121 -0.22446341 -0.28374974 -0.36407773 -0.025562761 -484.85121 0 1211736 -484.85121 -484.85121 -0.0050200047 -0.011737224 -0.00080220024 -0.0025205897 -484.85121 0 Loop time of 8.57229 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.850334212 -484.851207669 -484.851207669 Force two-norm initial, final = 0.620478 1.005e-05 Force max component initial, final = 0.539393 9.34425e-06 Final line search alpha, max atom move = 1 9.34425e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5064 | 7.5064 | 7.5064 | 0.0 | 87.57 Neigh | 0.45115 | 0.45115 | 0.45115 | 0.0 | 5.26 Comm | 0.16097 | 0.16097 | 0.16097 | 0.0 | 1.88 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.01 Other | | 0.4526 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1211736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211736 -484.94084 -484.94084 -196.57438 434.89075 -55.358688 -969.25521 -484.94084 0 1211800 -484.94259 -484.94259 16.741344 11.49221 25.910546 12.821275 -484.94259 0 1211900 -484.94264 -484.94264 0.42127426 -0.24760641 -2.4592024 3.9706316 -484.94264 0 1212000 -484.94264 -484.94264 -1.6242839 -3.6271911 -2.3008309 1.0551703 -484.94264 0 1212100 -484.94264 -484.94264 -0.83080171 -1.1828426 -0.27797647 -1.0315861 -484.94264 0 1212200 -484.94264 -484.94264 0.13443432 0.063475074 0.23031302 0.10951486 -484.94264 0 1212208 -484.94264 -484.94264 -0.022188251 0.0092316949 -0.14281361 0.067017165 -484.94264 0 Loop time of 9.43379 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 = -484.940836789 -484.942637838 -484.942637838 Force two-norm initial, final = 0.882363 0.000126413 Force max component initial, final = 0.771713 0.000113697 Final line search alpha, max atom move = 1 0.000113697 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2274 | 8.2274 | 8.2274 | 0.0 | 87.21 Neigh | 0.29229 | 0.29229 | 0.29229 | 0.0 | 3.10 Comm | 0.21259 | 0.21259 | 0.21259 | 0.0 | 2.25 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.01 Other | | 0.7003 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 44 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 : 1212208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212208 -485.05673 -485.05673 -249.22684 548.04514 -70.722681 -1225.003 -485.05673 0 1212300 -485.05963 -485.05963 -10.012799 -56.818852 22.290579 4.4898764 -485.05963 0 1212400 -485.05966 -485.05966 -0.73662705 -0.90209048 -0.039296843 -1.2684938 -485.05966 0 1212500 -485.05966 -485.05966 -0.55005558 -0.95359001 -0.53765129 -0.15892544 -485.05966 0 1212600 -485.05966 -485.05966 0.0026636766 0.0028885473 0.0010549385 0.0040475439 -485.05966 0 1212700 -485.05966 -485.05966 -2.6295574e-05 1.7615727e-05 4.3222749e-06 -0.00010082472 -485.05966 0 1212800 -485.05966 -485.05966 -2.4867651e-08 -3.801616e-08 -5.1595909e-08 1.5009114e-08 -485.05966 0 1212900 -485.05966 -485.05966 -5.8331707e-08 -2.3113012e-08 -8.2903838e-08 -6.897827e-08 -485.05966 0 1212910 -485.05966 -485.05966 8.5286629e-09 -4.2267089e-09 1.6464588e-08 1.3348109e-08 -485.05966 0 Loop time of 14.3189 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 = -485.056729913 -485.059663943 -485.059663943 Force two-norm initial, final = 1.11485 4.05647e-11 Force max component initial, final = 0.975198 1.31057e-11 Final line search alpha, max atom move = 1 1.31057e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 85.43 Neigh | 0.82149 | 0.82149 | 0.82149 | 0.0 | 5.74 Comm | 0.30581 | 0.30581 | 0.30581 | 0.0 | 2.14 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.9571 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 102 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 : 1212910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212910 -485.19418 -485.19418 -284.01014 651.48379 -78.280353 -1425.2338 -485.19418 0 1213000 -485.19813 -485.19813 -49.338865 -52.049844 -27.688472 -68.278278 -485.19813 0 1213100 -485.19824 -485.19824 0.52407336 -13.807824 4.4968199 10.883224 -485.19824 0 1213200 -485.19824 -485.19824 -3.3526419 -1.8331787 -3.4630041 -4.7617428 -485.19824 0 1213300 -485.19824 -485.19824 0.037071742 1.2724369 -0.48073994 -0.68048169 -485.19824 0 1213400 -485.19824 -485.19824 -0.13928883 0.10082903 -0.26009128 -0.25860425 -485.19824 0 1213500 -485.19824 -485.19824 0.0046540936 0.0039072683 0.0022295846 0.0078254278 -485.19824 0 1213600 -485.19824 -485.19824 -0.0043853083 -0.011485435 -0.0024039353 0.00073344528 -485.19824 0 1213700 -485.19824 -485.19824 6.0873403e-07 -7.3216215e-07 1.9246015e-06 6.3376273e-07 -485.19824 0 1213800 -485.19824 -485.19824 -5.8036258e-09 -2.6440252e-09 -9.9008121e-10 -1.3776771e-08 -485.19824 0 1213873 -485.19824 -485.19824 -1.518775e-08 -3.6221101e-09 -2.7950161e-08 -1.399098e-08 -485.19824 0 Loop time of 20.0795 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.194181785 -485.198244664 -485.198244664 Force two-norm initial, final = 1.30195 3.18969e-11 Force max component initial, final = 1.13439 2.22439e-11 Final line search alpha, max atom move = 1 2.22439e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 83.52 Neigh | 1.5672 | 1.5672 | 1.5672 | 0.0 | 7.80 Comm | 0.50165 | 0.50165 | 0.50165 | 0.0 | 2.50 Output | 0.020807 | 0.020807 | 0.020807 | 0.0 | 0.10 Modify | 0.0021572 | 0.0021572 | 0.0021572 | 0.0 | 0.01 Other | | 1.218 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 183 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213873 -485.3479 -485.3479 -335.40563 697.37957 -97.603738 -1605.9927 -485.3479 0 1213900 -485.35243 -485.35243 -37.098196 -259.16777 198.51208 -50.638906 -485.35243 0 1214000 -485.35305 -485.35305 13.45736 25.264907 8.8227923 6.2843797 -485.35305 0 1214100 -485.35306 -485.35306 0.90329125 -0.094200514 0.70370164 2.1003726 -485.35306 0 1214200 -485.35306 -485.35306 -4.2878802 -3.3310868 -3.9012932 -5.6312605 -485.35306 0 1214300 -485.35306 -485.35306 0.002679916 0.001757639 0.0045750553 0.0017070538 -485.35306 0 1214338 -485.35306 -485.35306 0.0025973044 0.0040068247 0.00036805883 0.0034170297 -485.35306 0 Loop time of 9.42165 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 = -485.347901391 -485.353062291 -485.353062291 Force two-norm initial, final = 1.45415 4.62831e-06 Force max component initial, final = 1.278 3.18697e-06 Final line search alpha, max atom move = 1 3.18697e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3055 | 8.3055 | 8.3055 | 0.0 | 88.15 Neigh | 0.4518 | 0.4518 | 0.4518 | 0.0 | 4.80 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 1.31 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.01 Other | | 0.5395 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1214338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214338 -485.51098 -485.51098 -347.00836 711.47441 -94.18939 -1658.3101 -485.51098 0 1214400 -485.5164 -485.5164 7.0671185 -29.503947 97.477681 -46.772379 -485.5164 0 1214500 -485.51666 -485.51666 1.6120527 6.112969 -0.41556567 -0.86124536 -485.51666 0 1214600 -485.51667 -485.51667 -0.71678727 0.6048902 -1.1813801 -1.5738719 -485.51667 0 1214700 -485.51667 -485.51667 0.069288529 0.70802358 -0.2350347 -0.26512329 -485.51667 0 1214800 -485.51667 -485.51667 0.37113572 0.59572893 0.57771226 -0.06003403 -485.51667 0 1214836 -485.51667 -485.51667 0.059449771 0.23384121 0.076765887 -0.13225778 -485.51667 0 Loop time of 10.0701 on 1 procs for 498 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 = -485.510975574 -485.51666558 -485.51666558 Force two-norm initial, final = 1.50024 0.000224312 Force max component initial, final = 1.31932 0.000185944 Final line search alpha, max atom move = 1 0.000185944 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7566 | 8.7566 | 8.7566 | 0.0 | 86.96 Neigh | 0.44323 | 0.44323 | 0.44323 | 0.0 | 4.40 Comm | 0.24517 | 0.24517 | 0.24517 | 0.0 | 2.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.01 Other | | 0.6238 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1214836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214836 -485.67398 -485.67398 -339.32244 686.07168 -79.435554 -1624.6035 -485.67398 0 1214900 -485.6794 -485.6794 -7.1178279 -6.7750424 -1.2426562 -13.335785 -485.6794 0 1215000 -485.67958 -485.67958 0.63673771 1.4194864 -0.1610091 0.6517358 -485.67958 0 1215100 -485.67958 -485.67958 0.069809015 0.1926685 -0.072232503 0.088991051 -485.67958 0 1215200 -485.67958 -485.67958 -0.0010372487 -0.00064550016 -0.001503392 -0.00096285387 -485.67958 0 1215223 -485.67958 -485.67958 0.0020915464 0.005001911 -0.0012653839 0.002538112 -485.67958 0 Loop time of 8.05088 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.673976726 -485.679579991 -485.679579991 Force two-norm initial, final = 1.46693 5.06065e-06 Force max component initial, final = 1.29219 3.97644e-06 Final line search alpha, max atom move = 1 3.97644e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8857 | 6.8857 | 6.8857 | 0.0 | 85.53 Neigh | 0.59628 | 0.59628 | 0.59628 | 0.0 | 7.41 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 3.40 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.01 Other | | 0.2942 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1215223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215223 -485.82545 -485.82545 -328.66582 557.89192 -39.018925 -1504.8705 -485.82545 0 1215300 -485.83011 -485.83011 -59.461739 -84.574182 -149.14927 55.338234 -485.83011 0 1215400 -485.8303 -485.8303 2.1637963 -2.2442028 2.5270685 6.2085233 -485.8303 0 1215500 -485.8303 -485.8303 0.22866607 1.7796015 2.375654 -3.4692573 -485.8303 0 1215600 -485.8303 -485.8303 0.099773986 0.7557861 0.56525371 -1.0217179 -485.8303 0 1215700 -485.8303 -485.8303 -0.10858467 -0.22051583 -0.13110893 0.025870742 -485.8303 0 1215800 -485.8303 -485.8303 -0.00012462156 -0.00075941621 -0.0023087568 0.0026943083 -485.8303 0 1215900 -485.8303 -485.8303 0.0016737616 0.00052635661 0.0027035788 0.0017913493 -485.8303 0 1215973 -485.8303 -485.8303 -0.00030242812 -0.00086919514 -0.00010986626 7.1777034e-05 -485.8303 0 Loop time of 15.2507 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.825452385 -485.830304949 -485.830304949 Force two-norm initial, final = 1.33598 7.02215e-07 Force max component initial, final = 1.19668 6.90872e-07 Final line search alpha, max atom move = 1 6.90872e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 86.15 Neigh | 0.67166 | 0.67166 | 0.67166 | 0.0 | 4.40 Comm | 0.52877 | 0.52877 | 0.52877 | 0.0 | 3.47 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0424 | 0.0424 | 0.0424 | 0.0 | 0.28 Other | | 0.8697 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 94 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 : 1215973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215973 -485.95355 -485.95355 -259.01348 461.5701 -1.8532763 -1236.7573 -485.95355 0 1216000 -485.95649 -485.95649 -301.02147 -204.88555 -173.13313 -525.04572 -485.95649 0 1216100 -485.95697 -485.95697 6.1023282 7.9955254 4.424448 5.8870112 -485.95697 0 1216200 -485.95698 -485.95698 -0.85219319 -4.3249925 7.1904364 -5.4220235 -485.95698 0 1216300 -485.95698 -485.95698 0.79572784 1.4710513 1.7960208 -0.87988857 -485.95698 0 1216400 -485.95698 -485.95698 -0.033825792 -0.33669846 0.10713763 0.12808345 -485.95698 0 1216403 -485.95698 -485.95698 -0.047992977 -0.047391498 -0.10349475 0.0069073183 -485.95698 0 Loop time of 8.9924 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.953551571 -485.95698167 -485.95698167 Force two-norm initial, final = 1.10037 9.54922e-05 Force max component initial, final = 0.983268 8.2273e-05 Final line search alpha, max atom move = 1 8.2273e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5632 | 7.5632 | 7.5632 | 0.0 | 84.11 Neigh | 0.663 | 0.663 | 0.663 | 0.0 | 7.37 Comm | 0.33967 | 0.33967 | 0.33967 | 0.0 | 3.78 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.4253 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1216403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216403 -486.04662 -486.04662 -200.5042 244.57285 50.388375 -896.47382 -486.04662 0 1216500 -486.04841 -486.04841 -9.0014601 -51.181918 7.25429 16.923248 -486.04841 0 1216600 -486.04842 -486.04842 3.8051218 7.1085716 0.33047985 3.9763138 -486.04842 0 1216700 -486.04843 -486.04843 0.57441454 1.8824526 -1.9038076 1.7445987 -486.04843 0 1216800 -486.04843 -486.04843 0.087666284 -0.32155555 0.29340214 0.29115226 -486.04843 0 1216900 -486.04843 -486.04843 0.033785223 0.027039197 0.023331003 0.050985468 -486.04843 0 1217000 -486.04843 -486.04843 0.00020293133 -0.00037212406 0.0011237822 -0.00014286411 -486.04843 0 1217100 -486.04843 -486.04843 0.00015385935 0.00015193158 0.00045140332 -0.00014175685 -486.04843 0 1217200 -486.04843 -486.04843 -2.809433e-09 -4.4453503e-10 5.3478295e-09 -1.3331593e-08 -486.04843 0 1217221 -486.04843 -486.04843 4.5753713e-08 3.8426276e-08 4.9348438e-08 4.9486426e-08 -486.04843 0 Loop time of 16.3202 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.04662316 -486.048426066 -486.048426066 Force two-norm initial, final = 0.777944 6.4778e-11 Force max component initial, final = 0.71261 3.93414e-11 Final line search alpha, max atom move = 1 3.93414e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.15 | 14.15 | 14.15 | 0.0 | 86.71 Neigh | 0.56584 | 0.56584 | 0.56584 | 0.0 | 3.47 Comm | 0.44594 | 0.44594 | 0.44594 | 0.0 | 2.73 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 1.156 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217221 -486.09551 -486.09551 -111.96151 11.278509 116.0488 -463.21183 -486.09551 0 1217300 -486.09601 -486.09601 -4.3821938 -21.212644 30.268055 -22.201993 -486.09601 0 1217400 -486.09602 -486.09602 -2.4227971 -4.9302478 -4.0301217 1.6919782 -486.09602 0 1217500 -486.09602 -486.09602 -0.15553302 -0.30752339 -0.53134465 0.37226899 -486.09602 0 1217600 -486.09602 -486.09602 -0.36492515 -0.44480411 -0.33634438 -0.31362698 -486.09602 0 1217700 -486.09602 -486.09602 0.00024308993 0.0011553491 -0.00059686948 0.00017079013 -486.09602 0 1217800 -486.09602 -486.09602 -1.0496176e-05 -2.5179404e-05 -2.499064e-05 1.8681517e-05 -486.09602 0 1217900 -486.09602 -486.09602 1.2271588e-09 3.5760995e-07 -2.7931018e-07 -7.4618291e-08 -486.09602 0 1217945 -486.09602 -486.09602 1.1021022e-07 8.0831929e-08 1.4986445e-07 9.9934296e-08 -486.09602 0 Loop time of 14.2765 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.095512465 -486.09602379 -486.09602379 Force two-norm initial, final = 0.401047 1.75691e-10 Force max component initial, final = 0.368164 1.19102e-10 Final line search alpha, max atom move = 1 1.19102e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.636 | 12.636 | 12.636 | 0.0 | 88.51 Neigh | 0.40952 | 0.40952 | 0.40952 | 0.0 | 2.87 Comm | 0.41993 | 0.41993 | 0.41993 | 0.0 | 2.94 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.8094 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1217945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217945 -486.09583 -486.09583 10.621504 -176.01645 194.55156 13.329401 -486.09583 0 1218000 -486.09588 -486.09588 -0.41138907 0.89729965 -4.5566299 2.425163 -486.09588 0 1218100 -486.09588 -486.09588 -0.043979661 -0.578444 0.29673762 0.14976739 -486.09588 0 1218195 -486.09588 -486.09588 -0.016940925 -0.062194302 0.070103556 -0.058732028 -486.09588 0 Loop time of 4.96343 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.095827135 -486.095879882 -486.095879882 Force two-norm initial, final = 0.211968 9.01976e-05 Force max component initial, final = 0.154621 5.57112e-05 Final line search alpha, max atom move = 1 5.57112e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3918 | 4.3918 | 4.3918 | 0.0 | 88.48 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 2.80 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 2.32 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.01 Other | | 0.3172 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1218195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218195 -486.04973 -486.04973 109.71529 -395.64452 258.0346 466.75578 -486.04973 0 1218200 -486.05009 -486.05009 -26.082616 -23.61468 -22.452943 -32.180224 -486.05009 0 1218300 -486.05027 -486.05027 5.9869305 22.679277 19.111039 -23.829525 -486.05027 0 1218400 -486.05027 -486.05027 0.096871086 -0.52505472 0.60543213 0.21023584 -486.05027 0 1218500 -486.05027 -486.05027 0.022282339 0.054930837 -0.038288828 0.050205009 -486.05027 0 1218600 -486.05027 -486.05027 -0.024738246 -0.021470422 -0.032013749 -0.020730567 -486.05027 0 1218700 -486.05027 -486.05027 1.145751e-06 -1.3479733e-05 8.1394788e-06 8.7775074e-06 -486.05027 0 1218800 -486.05027 -486.05027 -3.9680321e-07 -1.0055828e-06 9.3530415e-08 -2.7835722e-07 -486.05027 0 1218817 -486.05027 -486.05027 8.5990385e-09 4.5126178e-08 1.7302233e-08 -3.6631295e-08 -486.05027 0 Loop time of 12.2343 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.049733145 -486.050273578 -486.050273578 Force two-norm initial, final = 0.543394 1.01447e-10 Force max component initial, final = 0.370959 3.58731e-11 Final line search alpha, max atom move = 1 3.58731e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.745 | 10.745 | 10.745 | 0.0 | 87.83 Neigh | 0.38614 | 0.38614 | 0.38614 | 0.0 | 3.16 Comm | 0.26862 | 0.26862 | 0.26862 | 0.0 | 2.20 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.8328 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1218817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218817 -485.965 -485.965 170.66367 -609.00005 293.18349 827.80756 -485.965 0 1218900 -485.9666 -485.9666 -0.12799334 -2.0121141 3.5666412 -1.9385071 -485.9666 0 1219000 -485.96661 -485.96661 0.1003873 -0.14157476 0.61185824 -0.16912158 -485.96661 0 1219100 -485.96661 -485.96661 -0.38801962 -0.39938959 -1.0652783 0.30060902 -485.96661 0 1219200 -485.96661 -485.96661 0.0080132341 0.1171167 0.045495723 -0.13857272 -485.96661 0 1219285 -485.96661 -485.96661 0.045026361 0.046630143 0.019495588 0.068953351 -485.96661 0 Loop time of 9.29288 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 = -485.965003588 -485.966610588 -485.966610588 Force two-norm initial, final = 0.880018 7.08772e-05 Force max component initial, final = 0.65795 5.47988e-05 Final line search alpha, max atom move = 1 5.47988e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2483 | 8.2483 | 8.2483 | 0.0 | 88.76 Neigh | 0.24261 | 0.24261 | 0.24261 | 0.0 | 2.61 Comm | 0.26073 | 0.26073 | 0.26073 | 0.0 | 2.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.5401 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1219285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219285 -485.85292 -485.85292 242.74936 -748.68667 321.29824 1155.6365 -485.85292 0 1219300 -485.85527 -485.85527 -177.47118 -90.472506 -29.152775 -412.78825 -485.85527 0 1219400 -485.85576 -485.85576 3.6346595 -4.8809009 21.393743 -5.6088634 -485.85576 0 1219500 -485.85576 -485.85576 -0.84920033 2.3078286 -0.41034935 -4.4450802 -485.85576 0 1219600 -485.85577 -485.85577 -0.013573382 -0.0023570544 -0.020035926 -0.018327165 -485.85577 0 1219700 -485.85577 -485.85577 0.00041432784 0.00021658758 0.00035479564 0.0006716003 -485.85577 0 1219751 -485.85577 -485.85577 -3.1438038e-06 -2.7522865e-06 -3.2823419e-06 -3.3967829e-06 -485.85577 0 Loop time of 9.54949 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.852920391 -485.855765122 -485.855765122 Force two-norm initial, final = 1.16497 4.53167e-09 Force max component initial, final = 0.918604 2.69968e-09 Final line search alpha, max atom move = 1 2.69968e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9767 | 7.9767 | 7.9767 | 0.0 | 83.53 Neigh | 0.59205 | 0.59205 | 0.59205 | 0.0 | 6.20 Comm | 0.31665 | 0.31665 | 0.31665 | 0.0 | 3.32 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.22 Other | | 0.6424 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1219751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219751 -485.72577 -485.72577 270.76033 -815.9239 322.03644 1306.1684 -485.72577 0 1219800 -485.72925 -485.72925 -12.035107 -6.3336791 30.471889 -60.243532 -485.72925 0 1219900 -485.72937 -485.72937 -0.0032851014 0.157985 1.1854685 -1.3533088 -485.72937 0 1220000 -485.72937 -485.72937 0.9936458 1.8264474 0.65813636 0.49635361 -485.72937 0 1220100 -485.72937 -485.72937 0.32466806 -0.1991753 0.32038003 0.85279944 -485.72937 0 1220200 -485.72937 -485.72937 0.0067153152 0.01466833 0.003223217 0.0022543983 -485.72937 0 1220300 -485.72937 -485.72937 0.000159811 0.00014094472 0.00022422687 0.00011426141 -485.72937 0 1220400 -485.72937 -485.72937 2.5058299e-07 1.4889081e-07 9.6147395e-07 -3.5861579e-07 -485.72937 0 1220494 -485.72937 -485.72937 -4.0470647e-07 -3.4128363e-07 -4.5942043e-07 -4.1341536e-07 -485.72937 0 Loop time of 14.8673 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 = -485.725773723 -485.729368715 -485.729368715 Force two-norm initial, final = 1.29875 5.76831e-10 Force max component initial, final = 1.03841 3.65243e-10 Final line search alpha, max atom move = 1 3.65243e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 88.13 Neigh | 0.54017 | 0.54017 | 0.54017 | 0.0 | 3.63 Comm | 0.36698 | 0.36698 | 0.36698 | 0.0 | 2.47 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.26 Other | | 0.8194 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1220494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220494 -485.59509 -485.59509 282.25304 -821.05817 308.15981 1359.6575 -485.59509 0 1220500 -485.59762 -485.59762 30.881424 44.691239 112.8699 -64.916866 -485.59762 0 1220600 -485.59886 -485.59886 -9.036119 -25.488393 3.7524309 -5.3723952 -485.59886 0 1220700 -485.59888 -485.59888 -6.491732 -9.1169453 -6.0677605 -4.2904902 -485.59888 0 1220800 -485.59888 -485.59888 -0.88891967 -2.0058192 -1.5315242 0.87058441 -485.59888 0 1220900 -485.59888 -485.59888 -0.61804905 0.44882201 -1.7583703 -0.54459887 -485.59888 0 1221000 -485.59888 -485.59888 -0.079303794 0.031314203 -0.12081261 -0.14841298 -485.59888 0 1221100 -485.59888 -485.59888 -0.00094346462 0.0012085438 -0.0029875124 -0.0010514252 -485.59888 0 1221200 -485.59888 -485.59888 5.1440767e-06 3.9195158e-06 4.5967777e-06 6.9159365e-06 -485.59888 0 1221266 -485.59888 -485.59888 -2.6354509e-08 1.0566595e-05 -1.0206071e-05 -4.395875e-07 -485.59888 0 Loop time of 15.1608 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.595089458 -485.598882343 -485.598882343 Force two-norm initial, final = 1.33629 1.19613e-08 Force max component initial, final = 1.08111 8.40585e-09 Final line search alpha, max atom move = 1 8.40585e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 89.82 Neigh | 0.25183 | 0.25183 | 0.25183 | 0.0 | 1.66 Comm | 0.47662 | 0.47662 | 0.47662 | 0.0 | 3.14 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.15 Other | | 0.7924 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1221266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221266 -485.47057 -485.47057 272.53477 -771.8075 279.84938 1309.5624 -485.47057 0 1221300 -485.47379 -485.47379 -17.405457 3.1745567 32.691849 -88.082778 -485.47379 0 1221400 -485.47401 -485.47401 -2.8880803 17.542368 -15.39218 -10.814429 -485.47401 0 1221500 -485.47401 -485.47401 -0.66686167 -0.6509143 -0.82554963 -0.52412108 -485.47401 0 1221600 -485.47401 -485.47401 -0.22349395 -0.67551777 0.21169058 -0.20665466 -485.47401 0 1221700 -485.47401 -485.47401 -0.021410067 0.025779132 0.13268346 -0.2226928 -485.47401 0 1221800 -485.47401 -485.47401 -0.0088756195 -0.010646458 -0.0069198444 -0.0090605558 -485.47401 0 1221900 -485.47401 -485.47401 -1.8913671e-05 -0.00023212846 -1.2050979e-05 0.00018743843 -485.47401 0 1222000 -485.47401 -485.47401 -1.862244e-05 -2.7528521e-05 -3.2452092e-05 4.1132942e-06 -485.47401 0 1222100 -485.47401 -485.47401 -6.9947918e-08 -5.7105017e-10 -1.01712e-07 -1.075607e-07 -485.47401 0 1222120 -485.47401 -485.47401 -1.5144347e-08 -3.0204842e-08 -8.422243e-09 -6.8059569e-09 -485.47401 0 Loop time of 17.1191 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.47057443 -485.47401393 -485.47401393 Force two-norm initial, final = 1.27685 3.32487e-11 Force max component initial, final = 1.04146 2.40317e-11 Final line search alpha, max atom move = 1 2.40317e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.85 | 14.85 | 14.85 | 0.0 | 86.75 Neigh | 0.72843 | 0.72843 | 0.72843 | 0.0 | 4.26 Comm | 0.5123 | 0.5123 | 0.5123 | 0.0 | 2.99 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.01 Other | | 1.026 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1222120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222120 -485.36006 -485.36006 240.33114 -686.47096 241.03648 1166.4279 -485.36006 0 1222200 -485.36272 -485.36272 -22.274653 0.08871984 -34.639142 -32.273538 -485.36272 0 1222300 -485.36276 -485.36276 -2.3347282 0.59806664 -3.4001779 -4.2020733 -485.36276 0 1222400 -485.36276 -485.36276 1.346939 -0.15880344 1.1798492 3.0197713 -485.36276 0 1222500 -485.36276 -485.36276 1.1600912 2.4185964 0.060529222 1.001148 -485.36276 0 1222600 -485.36276 -485.36276 0.0062894425 -0.022553683 0.046853493 -0.0054314824 -485.36276 0 1222700 -485.36276 -485.36276 4.6379944e-05 0.00028932206 -0.00019591006 4.5727832e-05 -485.36276 0 1222800 -485.36276 -485.36276 2.1829514e-06 -1.0573082e-05 9.4044147e-06 7.7175211e-06 -485.36276 0 1222900 -485.36276 -485.36276 1.4617825e-07 1.230943e-07 1.8215044e-07 1.3329e-07 -485.36276 0 1222904 -485.36276 -485.36276 6.1530896e-08 4.3965632e-08 9.0600504e-08 5.0026553e-08 -485.36276 0 Loop time of 15.5419 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.360060993 -485.362759658 -485.362759658 Force two-norm initial, final = 1.13578 2.0853e-10 Force max component initial, final = 0.927792 7.2068e-11 Final line search alpha, max atom move = 1 7.2068e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.647 | 13.647 | 13.647 | 0.0 | 87.81 Neigh | 0.52347 | 0.52347 | 0.52347 | 0.0 | 3.37 Comm | 0.46001 | 0.46001 | 0.46001 | 0.0 | 2.96 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.01 Other | | 0.9092 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1222904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222904 -485.26958 -485.26958 217.41818 -537.05152 200.73022 988.57584 -485.26958 0 1223000 -485.27143 -485.27143 5.4747128 11.330481 13.203152 -8.1094939 -485.27143 0 1223100 -485.27144 -485.27144 -0.39605636 1.1352682 -0.6030326 -1.7204047 -485.27144 0 1223200 -485.27144 -485.27144 -0.23726227 -0.37096379 -0.39858655 0.057763522 -485.27144 0 1223300 -485.27144 -485.27144 -0.00068529887 0.008095632 -0.0092979419 -0.00085358668 -485.27144 0 1223400 -485.27144 -485.27144 1.2689007e-07 3.1881834e-06 6.2677864e-06 -9.0752995e-06 -485.27144 0 1223500 -485.27144 -485.27144 4.7334752e-09 2.6144582e-08 -2.1850213e-08 9.9060574e-09 -485.27144 0 1223590 -485.27144 -485.27144 -1.9391094e-08 -2.4724501e-08 -3.2676214e-08 -7.725685e-10 -485.27144 0 Loop time of 13.631 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.269584846 -485.271437903 -485.271437903 Force two-norm initial, final = 0.943694 3.3383e-11 Force max component initial, final = 0.786449 2.59966e-11 Final line search alpha, max atom move = 1 2.59966e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 88.70 Neigh | 0.43553 | 0.43553 | 0.43553 | 0.0 | 3.20 Comm | 0.35411 | 0.35411 | 0.35411 | 0.0 | 2.60 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.021895 | 0.021895 | 0.021895 | 0.0 | 0.16 Other | | 0.7287 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1223590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223590 -485.20328 -485.20328 156.10957 -393.25659 143.75867 717.82664 -485.20328 0 1223600 -485.20405 -485.20405 33.08742 45.443613 23.310373 30.508274 -485.20405 0 1223700 -485.20427 -485.20427 -0.21343771 -3.8273167 5.1235493 -1.9365457 -485.20427 0 1223800 -485.20427 -485.20427 0.76869305 -0.31634992 -1.4409679 4.063397 -485.20427 0 1223900 -485.20428 -485.20428 0.41294069 -0.42233878 2.0655908 -0.40442992 -485.20428 0 1224000 -485.20428 -485.20428 -0.015670448 0.11192521 -0.030512684 -0.12842387 -485.20428 0 1224100 -485.20428 -485.20428 0.00020882252 -0.00040155514 4.4707073e-05 0.00098331562 -485.20428 0 1224200 -485.20428 -485.20428 -5.4220638e-05 -0.00014600802 -0.00032129283 0.00030463895 -485.20428 0 1224300 -485.20428 -485.20428 -1.2021948e-07 -1.9756044e-07 -1.1499648e-08 -1.5159836e-07 -485.20428 0 1224400 -485.20428 -485.20428 -3.0597451e-09 4.4255696e-09 -1.0472661e-08 -3.132144e-09 -485.20428 0 1224412 -485.20428 -485.20428 1.348625e-08 -1.1681134e-09 2.1542108e-08 2.0084755e-08 -485.20428 0 Loop time of 16.1464 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.203276154 -485.20427532 -485.20427532 Force two-norm initial, final = 0.686883 2.36389e-11 Force max component initial, final = 0.571139 1.71407e-11 Final line search alpha, max atom move = 1 1.71407e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 88.48 Neigh | 0.51185 | 0.51185 | 0.51185 | 0.0 | 3.17 Comm | 0.43659 | 0.43659 | 0.43659 | 0.0 | 2.70 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 0.9091 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1224412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224412 -485.16353 -485.16353 101.41885 -227.16064 83.518867 447.89833 -485.16353 0 1224500 -485.16391 -485.16391 2.1658712 0.89806424 2.8601021 2.7394474 -485.16391 0 1224600 -485.16391 -485.16391 2.0049914 3.5761287 1.2859866 1.152859 -485.16391 0 1224700 -485.16391 -485.16391 -1.0041538 0.040460413 -1.8646811 -1.1882406 -485.16391 0 1224800 -485.16391 -485.16391 -0.00012453031 -0.0041568637 0.008860049 -0.0050767762 -485.16391 0 1224900 -485.16391 -485.16391 0.0013804064 0.0012965478 0.0014403738 0.0014042977 -485.16391 0 1225000 -485.16391 -485.16391 -6.1775504e-06 -7.5609905e-06 -3.6475261e-06 -7.3241346e-06 -485.16391 0 1225100 -485.16391 -485.16391 7.2971504e-09 -6.0261314e-10 -7.4361822e-09 2.9930247e-08 -485.16391 0 1225119 -485.16391 -485.16391 -1.600355e-08 -5.7051807e-08 -2.6647463e-08 3.5688621e-08 -485.16391 0 Loop time of 13.7906 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.163528355 -485.163907746 -485.163907746 Force two-norm initial, final = 0.420596 5.78889e-11 Force max component initial, final = 0.356408 4.54041e-11 Final line search alpha, max atom move = 1 4.54041e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 87.57 Neigh | 0.19627 | 0.19627 | 0.19627 | 0.0 | 1.42 Comm | 0.49156 | 0.49156 | 0.49156 | 0.0 | 3.56 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.042361 | 0.042361 | 0.042361 | 0.0 | 0.31 Other | | 0.9832 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1225119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225119 -485.15171 -485.15171 43.931954 -55.504842 38.257873 149.04283 -485.15171 0 1225200 -485.15176 -485.15176 3.2358737 1.1751561 1.3526472 7.1798178 -485.15176 0 1225300 -485.15176 -485.15176 0.24078495 -1.578484 1.2886003 1.0122385 -485.15176 0 1225400 -485.15176 -485.15176 1.9249457 0.94825226 2.133842 2.6927428 -485.15176 0 1225500 -485.15176 -485.15176 -0.05886554 -0.052630077 -0.069462622 -0.05450392 -485.15176 0 1225504 -485.15176 -485.15176 -0.12010031 -0.09238597 -0.12076871 -0.14714624 -485.15176 0 Loop time of 7.44001 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.151713635 -485.151760548 -485.151760548 Force two-norm initial, final = 0.136104 0.000184058 Force max component initial, final = 0.118606 0.000117097 Final line search alpha, max atom move = 1 0.000117097 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7046 | 6.7046 | 6.7046 | 0.0 | 90.12 Neigh | 0.06677 | 0.06677 | 0.06677 | 0.0 | 0.90 Comm | 0.23129 | 0.23129 | 0.23129 | 0.0 | 3.11 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.01 Other | | 0.4363 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1225504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225504 -485.16846 -485.16846 -15.288222 112.4595 -16.434264 -141.8899 -485.16846 0 1225600 -485.16852 -485.16852 0.29276061 -1.2299398 0.011583825 2.0966378 -485.16852 0 1225700 -485.16852 -485.16852 1.7214441 1.0729285 2.2535692 1.8378346 -485.16852 0 1225800 -485.16852 -485.16852 -0.051027338 -0.042292069 -0.023748832 -0.087041112 -485.16852 0 1225900 -485.16852 -485.16852 0.00012132706 -0.0099280787 0.012015436 -0.0017233761 -485.16852 0 1226000 -485.16852 -485.16852 1.086978e-05 1.2049849e-05 9.980288e-06 1.0579203e-05 -485.16852 0 1226082 -485.16852 -485.16852 3.7584633e-08 5.5017139e-08 3.7300798e-08 2.0435962e-08 -485.16852 0 Loop time of 11.2021 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 = -485.168455897 -485.168519093 -485.168519093 Force two-norm initial, final = 0.152851 5.95026e-11 Force max component initial, final = 0.112917 4.37811e-11 Final line search alpha, max atom move = 1 4.37811e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.861 | 9.861 | 9.861 | 0.0 | 88.03 Neigh | 0.20817 | 0.20817 | 0.20817 | 0.0 | 1.86 Comm | 0.36915 | 0.36915 | 0.36915 | 0.0 | 3.30 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.01 Other | | 0.7623 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226082 -485.21291 -485.21291 -71.172245 280.57916 -61.620813 -432.47508 -485.21291 0 1226100 -485.21327 -485.21327 7.9935327 -2.9022088 5.7236942 21.159113 -485.21327 0 1226200 -485.21333 -485.21333 1.2288108 -8.0689772 -1.9711598 13.72657 -485.21333 0 1226300 -485.21333 -485.21333 -0.10658824 -1.6426207 1.2596965 0.063159558 -485.21333 0 1226400 -485.21333 -485.21333 -0.39350328 -0.43141832 -0.6921158 -0.056975706 -485.21333 0 1226500 -485.21333 -485.21333 -0.0096560658 0.01034738 -0.090768508 0.051452931 -485.21333 0 1226505 -485.21333 -485.21333 0.037462649 0.054637912 0.048199152 0.0095508844 -485.21333 0 Loop time of 8.49289 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.212907903 -485.213332345 -485.213332345 Force two-norm initial, final = 0.430775 8.0681e-05 Force max component initial, final = 0.344162 4.34748e-05 Final line search alpha, max atom move = 1 4.34748e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4462 | 7.4462 | 7.4462 | 0.0 | 87.68 Neigh | 0.43628 | 0.43628 | 0.43628 | 0.0 | 5.14 Comm | 0.21342 | 0.21342 | 0.21342 | 0.0 | 2.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.01 Other | | 0.3959 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1226505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226505 -485.28344 -485.28344 -147.1074 421.38453 -141.13568 -721.57104 -485.28344 0 1226600 -485.28452 -485.28452 1.2798685 27.722814 3.6891645 -27.572373 -485.28452 0 1226700 -485.28453 -485.28453 -2.4466383 -2.3284954 3.052722 -8.0641414 -485.28453 0 1226800 -485.28453 -485.28453 -0.0584236 -0.65137958 0.2846406 0.19146818 -485.28453 0 1226900 -485.28453 -485.28453 0.06714812 0.23607753 0.030414966 -0.065048132 -485.28453 0 1227000 -485.28453 -485.28453 0.0053732933 0.01208438 0.028795308 -0.024759808 -485.28453 0 1227100 -485.28453 -485.28453 0.026201195 0.0361275 0.019465712 0.023010373 -485.28453 0 1227200 -485.28453 -485.28453 0.0064912193 0.009649464 -0.0048185435 0.014642738 -485.28453 0 1227300 -485.28453 -485.28453 5.2030069e-09 -1.0670528e-06 -1.860946e-06 2.9436079e-06 -485.28453 0 1227323 -485.28453 -485.28453 -1.6088255e-07 8.8152151e-07 -1.3614282e-06 -2.7409667e-09 -485.28453 0 Loop time of 16.1751 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.283444058 -485.284530414 -485.284530414 Force two-norm initial, final = 0.701008 1.33303e-09 Force max component initial, final = 0.574192 1.08332e-09 Final line search alpha, max atom move = 1 1.08332e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.049 | 14.049 | 14.049 | 0.0 | 86.86 Neigh | 0.64427 | 0.64427 | 0.64427 | 0.0 | 3.98 Comm | 0.32871 | 0.32871 | 0.32871 | 0.0 | 2.03 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.13 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.01 Other | | 1.13 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1227323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227323 -485.37707 -485.37707 -211.10097 539.62053 -198.11523 -974.8082 -485.37707 0 1227400 -485.379 -485.379 -8.0948512 -40.113749 17.687641 -1.8584456 -485.379 0 1227500 -485.37901 -485.37901 -0.21154571 0.630055 -0.53716682 -0.72752531 -485.37901 0 1227600 -485.37901 -485.37901 0.0036701167 0.19875882 -0.5070561 0.31930763 -485.37901 0 1227700 -485.37901 -485.37901 0.047370548 -0.052816584 -0.19043058 0.38535881 -485.37901 0 1227800 -485.37901 -485.37901 0.0001005588 -9.6789171e-05 -0.00059800524 0.00099647081 -485.37901 0 1227900 -485.37901 -485.37901 1.4331157e-06 8.851309e-05 3.7827558e-05 -0.0001220413 -485.37901 0 1228000 -485.37901 -485.37901 7.4250036e-08 4.1583215e-06 1.8491293e-06 -5.7847007e-06 -485.37901 0 1228100 -485.37901 -485.37901 -1.2732152e-07 1.2784804e-07 -8.5635288e-07 3.4654027e-07 -485.37901 0 1228158 -485.37901 -485.37901 -1.2928126e-08 -1.868989e-08 -8.785125e-10 -1.9215977e-08 -485.37901 0 Loop time of 16.2259 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.377074378 -485.379010677 -485.379010677 Force two-norm initial, final = 0.935194 2.80918e-11 Force max component initial, final = 0.775624 1.52908e-11 Final line search alpha, max atom move = 1 1.52908e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.561 | 14.561 | 14.561 | 0.0 | 89.74 Neigh | 0.29124 | 0.29124 | 0.29124 | 0.0 | 1.79 Comm | 0.41597 | 0.41597 | 0.41597 | 0.0 | 2.56 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 0.9552 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1228158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228158 -485.48967 -485.48967 -241.08041 664.22306 -238.98324 -1148.481 -485.48967 0 1228200 -485.49228 -485.49228 -1.6507866 42.323353 -17.901499 -29.374214 -485.49228 0 1228300 -485.49242 -485.49242 -4.3482791 -12.903947 -4.039624 3.8987338 -485.49242 0 1228400 -485.49242 -485.49242 0.22299316 0.060544386 -1.1377864 1.7462215 -485.49242 0 1228500 -485.49242 -485.49242 0.19369259 -0.1037937 0.17937435 0.50549712 -485.49242 0 1228600 -485.49242 -485.49242 0.012873623 0.082271699 -0.0085357149 -0.035115114 -485.49242 0 1228700 -485.49242 -485.49242 0.0024063153 0.00071639101 0.0021005678 0.0044019871 -485.49242 0 1228800 -485.49242 -485.49242 7.6145953e-05 0.00014361943 -0.00015830359 0.00024312201 -485.49242 0 1228815 -485.49242 -485.49242 -0.00037120113 0.00028840223 -0.00068510347 -0.00071690213 -485.49242 0 Loop time of 12.9643 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.489667734 -485.492417319 -485.492417319 Force two-norm initial, final = 1.1137 8.72238e-07 Force max component initial, final = 0.913676 5.70396e-07 Final line search alpha, max atom move = 1 5.70396e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.266 | 11.266 | 11.266 | 0.0 | 86.90 Neigh | 0.6148 | 0.6148 | 0.6148 | 0.0 | 4.74 Comm | 0.35493 | 0.35493 | 0.35493 | 0.0 | 2.74 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.01 Other | | 0.7264 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1228815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228815 -485.61504 -485.61504 -273.48398 728.17107 -265.80152 -1282.8215 -485.61504 0 1228900 -485.61845 -485.61845 -0.4554366 14.374047 -6.6243799 -9.1159766 -485.61845 0 1229000 -485.61847 -485.61847 4.1722404 6.1057204 3.9801385 2.4308625 -485.61847 0 1229100 -485.61847 -485.61847 2.2439727 3.5410382 0.7141937 2.4766862 -485.61847 0 1229200 -485.61847 -485.61847 2.1763682 3.4052202 0.89506805 2.2288164 -485.61847 0 1229300 -485.61847 -485.61847 -0.00018009686 0.0044268664 -0.0080824433 0.0031152862 -485.61847 0 1229400 -485.61847 -485.61847 -0.00055287064 0.0047228106 -0.0081596688 0.0017782463 -485.61847 0 1229500 -485.61847 -485.61847 2.0601101e-05 0.00031843498 0.00048372257 -0.00074035425 -485.61847 0 1229600 -485.61847 -485.61847 2.0848748e-08 7.3701771e-08 2.3272129e-07 -2.4387682e-07 -485.61847 0 1229700 -485.61847 -485.61847 2.4223634e-08 8.8797123e-08 -2.4958314e-08 8.8320922e-09 -485.61847 0 1229799 -485.61847 -485.61847 -2.491465e-09 2.3894042e-10 -2.8599805e-09 -4.8533551e-09 -485.61847 0 Loop time of 19.2041 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 = -485.615039373 -485.61847029 -485.61847029 Force two-norm initial, final = 1.23758 5.44261e-12 Force max component initial, final = 1.02038 3.86098e-12 Final line search alpha, max atom move = 1 3.86098e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 88.85 Neigh | 0.45905 | 0.45905 | 0.45905 | 0.0 | 2.39 Comm | 0.53221 | 0.53221 | 0.53221 | 0.0 | 2.77 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.01 Other | | 1.147 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1229799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229799 -485.74512 -485.74512 -259.77842 787.38586 -281.08941 -1285.6317 -485.74512 0 1229800 -485.74545 -485.74545 201.34016 282.29647 42.836344 278.88765 -485.74545 0 1229900 -485.74874 -485.74874 10.076972 34.536393 25.248544 -29.554022 -485.74874 0 1230000 -485.74877 -485.74877 -0.57094065 -0.21125725 0.3788537 -1.8804184 -485.74877 0 1230100 -485.74877 -485.74877 0.36940442 -0.40585503 0.47200962 1.0420587 -485.74877 0 1230200 -485.74877 -485.74877 -0.0070802489 0.034908588 -0.075017649 0.018868314 -485.74877 0 1230300 -485.74877 -485.74877 0.0038727434 0.0014900658 0.020972549 -0.010844385 -485.74877 0 1230400 -485.74877 -485.74877 -0.00012820173 -0.00015270014 -0.00011069198 -0.00012121309 -485.74877 0 1230500 -485.74877 -485.74877 -5.3042902e-06 1.3407461e-05 3.1954363e-05 -6.1274695e-05 -485.74877 0 1230600 -485.74877 -485.74877 -6.2012289e-09 -3.6586304e-09 -8.607622e-09 -6.3374344e-09 -485.74877 0 1230700 -485.74877 -485.74877 -4.384363e-09 -6.0980306e-09 -6.2869469e-09 -7.6811138e-10 -485.74877 0 1230726 -485.74877 -485.74877 9.1168943e-10 -4.039375e-09 6.8761636e-10 6.0868269e-09 -485.74877 0 Loop time of 18.1577 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.745121 -485.748769795 -485.748769795 Force two-norm initial, final = 1.26641 6.52802e-12 Force max component initial, final = 1.02244 4.84144e-12 Final line search alpha, max atom move = 1 4.84144e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 89.43 Neigh | 0.69021 | 0.69021 | 0.69021 | 0.0 | 3.80 Comm | 0.39399 | 0.39399 | 0.39399 | 0.0 | 2.17 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0019541 | 0.0019541 | 0.0019541 | 0.0 | 0.01 Other | | 0.8324 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1230726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230726 -485.8698 -485.8698 -270.36066 757.03356 -314.79733 -1253.3182 -485.8698 0 1230800 -485.87314 -485.87314 -36.502379 -64.098778 -17.711515 -27.696843 -485.87314 0 1230900 -485.87323 -485.87323 -1.0483662 0.41259867 6.2813913 -9.8390886 -485.87323 0 1231000 -485.87323 -485.87323 3.0934912 -2.3808649 3.6963047 7.965034 -485.87323 0 1231100 -485.87323 -485.87323 -1.2264584 -1.5186471 -1.6931487 -0.4675794 -485.87323 0 1231200 -485.87323 -485.87323 -0.10936538 -0.17174 -0.12103754 -0.03531861 -485.87323 0 1231300 -485.87323 -485.87323 -0.0039110574 -0.01551157 -0.026519275 0.030297673 -485.87323 0 1231400 -485.87323 -485.87323 -0.020074691 -0.021145388 -0.024219134 -0.014859551 -485.87323 0 1231500 -485.87323 -485.87323 0.00060469172 0.00023757095 0.00029677755 0.0012797267 -485.87323 0 1231600 -485.87323 -485.87323 5.4634743e-08 6.56815e-08 1.2981871e-07 -3.1595981e-08 -485.87323 0 1231700 -485.87323 -485.87323 -9.7020316e-09 -3.27366e-08 -2.8182279e-08 3.1812784e-08 -485.87323 0 Loop time of 19.7977 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.869803497 -485.873230456 -485.873230456 Force two-norm initial, final = 1.23479 4.5133e-11 Force max component initial, final = 0.99656 2.60175e-11 Final line search alpha, max atom move = 1 2.60175e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.018 | 17.018 | 17.018 | 0.0 | 85.96 Neigh | 1.222 | 1.222 | 1.222 | 0.0 | 6.17 Comm | 0.41429 | 0.41429 | 0.41429 | 0.0 | 2.09 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0021365 | 0.0021365 | 0.0021365 | 0.0 | 0.01 Other | | 1.141 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231700 -485.97786 -485.97786 -214.37379 703.6749 -297.18986 -1049.6064 -485.97786 0 1231800 -485.98037 -485.98037 -1.6982314 39.293993 -80.044916 35.656229 -485.98037 0 1231900 -485.98039 -485.98039 1.8734929 1.5135694 6.2084974 -2.1015882 -485.98039 0 1232000 -485.98039 -485.98039 -0.45549736 -0.49321896 -0.68351347 -0.18975964 -485.98039 0 1232100 -485.98039 -485.98039 -0.10411526 -0.028815728 -0.12596115 -0.15756892 -485.98039 0 1232200 -485.98039 -485.98039 0.0050532772 0.0037655485 0.0076653807 0.0037289025 -485.98039 0 1232300 -485.98039 -485.98039 -0.0062280942 -0.003493154 -0.011177108 -0.0040140203 -485.98039 0 1232400 -485.98039 -485.98039 0.00056479918 4.3421107e-05 0.0010798564 0.00057112002 -485.98039 0 1232500 -485.98039 -485.98039 -3.4099396e-07 -2.9261869e-07 -6.1183159e-07 -1.1853161e-07 -485.98039 0 1232600 -485.98039 -485.98039 3.633955e-09 1.2546795e-08 5.3682308e-09 -7.0131606e-09 -485.98039 0 1232630 -485.98039 -485.98039 -3.7092075e-09 -9.6884121e-09 -6.8484662e-09 5.4092558e-09 -485.98039 0 Loop time of 18.2129 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.977863543 -485.98039033 -485.98039033 Force two-norm initial, final = 1.06957 1.0876e-11 Force max component initial, final = 0.834433 7.69889e-12 Final line search alpha, max atom move = 1 7.69889e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 84.69 Neigh | 0.55993 | 0.55993 | 0.55993 | 0.0 | 3.07 Comm | 0.59412 | 0.59412 | 0.59412 | 0.0 | 3.26 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.12 Other | | 1.612 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 77 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 : 1232630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232630 -486.05703 -486.05703 -183.91132 531.98221 -290.16439 -793.55179 -486.05703 0 1232700 -486.05843 -486.05843 16.138183 -6.8314735 58.579375 -3.3333515 -486.05843 0 1232800 -486.05845 -486.05845 6.3193055 -0.031054273 11.185951 7.8030194 -486.05845 0 1232900 -486.05845 -486.05845 -4.2361648 2.7205281 -5.4187278 -10.010295 -486.05845 0 1233000 -486.05845 -486.05845 -1.6713355 -1.4192685 -0.44259501 -3.1521429 -486.05845 0 1233100 -486.05845 -486.05845 -0.011497893 0.087957121 0.26891217 -0.39136297 -486.05845 0 1233200 -486.05845 -486.05845 0.026822497 0.071806262 0.0092369842 -0.00057575621 -486.05845 0 1233265 -486.05845 -486.05845 -0.0021148608 -0.0037234769 -0.0016830814 -0.00093802406 -486.05845 0 Loop time of 12.5395 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.057025189 -486.058452295 -486.058452295 Force two-norm initial, final = 0.820374 4.93093e-06 Force max component initial, final = 0.630784 2.95871e-06 Final line search alpha, max atom move = 1 2.95871e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.975 | 10.975 | 10.975 | 0.0 | 87.53 Neigh | 0.49553 | 0.49553 | 0.49553 | 0.0 | 3.95 Comm | 0.27173 | 0.27173 | 0.27173 | 0.0 | 2.17 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.7954 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1233265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233265 -486.09648 -486.09648 -87.13536 366.89076 -247.99639 -380.30045 -486.09648 0 1233300 -486.09683 -486.09683 39.216583 19.300032 79.966447 18.383268 -486.09683 0 1233400 -486.09687 -486.09687 4.2115369 11.726133 1.1008404 -0.19236278 -486.09687 0 1233500 -486.09687 -486.09687 3.1687889 3.4540095 6.1870466 -0.13468958 -486.09687 0 1233600 -486.09687 -486.09687 0.26824083 -0.12862155 0.45536937 0.47797467 -486.09687 0 1233700 -486.09687 -486.09687 0.06892618 0.2038995 3.0161358e-05 0.002848881 -486.09687 0 1233750 -486.09687 -486.09687 0.0017704669 0.0047571937 -0.0011348646 0.0016890717 -486.09687 0 Loop time of 9.55385 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.096475306 -486.096868274 -486.096868274 Force two-norm initial, final = 0.476146 6.23915e-06 Force max component initial, final = 0.302263 3.78018e-06 Final line search alpha, max atom move = 1 3.78018e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2894 | 8.2894 | 8.2894 | 0.0 | 86.76 Neigh | 0.39778 | 0.39778 | 0.39778 | 0.0 | 4.16 Comm | 0.32751 | 0.32751 | 0.32751 | 0.0 | 3.43 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.01 Other | | 0.5379 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1233750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233750 -486.08914 -486.08914 3.0006346 131.33112 -189.06233 66.733113 -486.08914 0 1233800 -486.0892 -486.0892 -1.5754787 -1.9516259 -1.751578 -1.0232322 -486.0892 0 1233900 -486.0892 -486.0892 -0.58406664 -0.28667586 -0.41146527 -1.0540588 -486.0892 0 1234000 -486.0892 -486.0892 0.19218785 0.16037771 0.084690319 0.33149553 -486.0892 0 1234100 -486.0892 -486.0892 0.01488844 -0.013491004 0.0010808957 0.057075429 -486.0892 0 1234200 -486.0892 -486.0892 -1.9282604e-05 -1.8497757e-05 -2.1871254e-05 -1.7478801e-05 -486.0892 0 1234300 -486.0892 -486.0892 -2.1373304e-08 -1.2867903e-08 -1.3494762e-08 -3.7757248e-08 -486.0892 0 1234400 -486.0892 -486.0892 -1.6881939e-08 -2.0841266e-09 -3.5922355e-08 -1.2639337e-08 -486.0892 0 1234416 -486.0892 -486.0892 -1.6774859e-08 -2.5423595e-08 -6.7660797e-09 -1.8134903e-08 -486.0892 0 Loop time of 12.7251 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 = -486.089143001 -486.089203485 -486.089203485 Force two-norm initial, final = 0.195039 2.67955e-11 Force max component initial, final = 0.150258 2.02045e-11 Final line search alpha, max atom move = 1 2.02045e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 88.85 Neigh | 0.14227 | 0.14227 | 0.14227 | 0.0 | 1.12 Comm | 0.39202 | 0.39202 | 0.39202 | 0.0 | 3.08 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.01 Other | | 0.8827 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1234416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234416 -486.03359 -486.03359 125.89027 -46.905052 -124.99007 549.56593 -486.03359 0 1234500 -486.03428 -486.03428 -10.893942 -9.2242466 16.874849 -40.33243 -486.03428 0 1234600 -486.03429 -486.03429 1.4772353 2.9103587 -3.7832482 5.3045954 -486.03429 0 1234700 -486.03429 -486.03429 -0.62701223 0.44567682 -2.3128439 -0.013869591 -486.03429 0 1234800 -486.03429 -486.03429 -0.17155412 -0.18100074 -0.20695475 -0.12670688 -486.03429 0 1234900 -486.03429 -486.03429 0.09948456 0.3030596 -0.042518249 0.037912333 -486.03429 0 1235000 -486.03429 -486.03429 0.0079700261 0.015873832 0.033274667 -0.025238421 -486.03429 0 1235100 -486.03429 -486.03429 -0.010679643 0.0014508167 -0.0034363139 -0.030053432 -486.03429 0 1235200 -486.03429 -486.03429 -1.5148286e-05 -0.0018906639 0.0012877866 0.00055743253 -486.03429 0 1235201 -486.03429 -486.03429 0.0027910957 0.0027745198 0.0028104083 0.0027883589 -486.03429 0 Loop time of 15.2361 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.033594642 -486.034291044 -486.034291044 Force two-norm initial, final = 0.475013 4.28921e-06 Force max component initial, final = 0.436772 2.23383e-06 Final line search alpha, max atom move = 1 2.23383e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.619 | 13.619 | 13.619 | 0.0 | 89.38 Neigh | 0.39102 | 0.39102 | 0.39102 | 0.0 | 2.57 Comm | 0.33118 | 0.33118 | 0.33118 | 0.0 | 2.17 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.01 Other | | 0.8932 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1235201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235201 -485.93449 -485.93449 213.38781 -297.46407 -57.134933 994.76245 -485.93449 0 1235300 -485.93662 -485.93662 -2.1261665 -2.0146126 -0.85055146 -3.5133354 -485.93662 0 1235400 -485.93663 -485.93663 1.2430473 1.1731394 0.83520315 1.7207993 -485.93663 0 1235500 -485.93663 -485.93663 -0.29608657 -0.73675101 0.2504726 -0.40198129 -485.93663 0 1235600 -485.93663 -485.93663 -1.8081852 -2.4466837 -1.2584494 -1.7194223 -485.93663 0 1235700 -485.93663 -485.93663 -0.0093918506 -0.0062323241 -0.012377491 -0.0095657371 -485.93663 0 1235748 -485.93663 -485.93663 0.00026802413 0.007963599 -0.0030954805 -0.0040640462 -485.93663 0 Loop time of 10.7981 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.934491596 -485.936627626 -485.936627626 Force two-norm initial, final = 0.869323 8.22303e-06 Force max component initial, final = 0.790655 6.33132e-06 Final line search alpha, max atom move = 1 6.33132e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.353 | 9.353 | 9.353 | 0.0 | 86.62 Neigh | 0.42732 | 0.42732 | 0.42732 | 0.0 | 3.96 Comm | 0.28462 | 0.28462 | 0.28462 | 0.0 | 2.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.20 Other | | 0.7114 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235748 -485.80143 -485.80143 304.29156 -471.42629 6.8074298 1377.4936 -485.80143 0 1235800 -485.8052 -485.8052 -23.995306 24.523684 -38.879653 -57.62995 -485.8052 0 1235900 -485.80532 -485.80532 -0.31632963 -0.65185813 -0.20043035 -0.096700408 -485.80532 0 1236000 -485.80532 -485.80532 0.11611618 0.20496637 0.27071758 -0.12733542 -485.80532 0 1236100 -485.80532 -485.80532 0.0030314283 0.0017117159 0.0014137593 0.0059688098 -485.80532 0 1236200 -485.80532 -485.80532 8.0420276e-06 1.0267579e-05 -1.6278717e-06 1.5486376e-05 -485.80532 0 1236300 -485.80532 -485.80532 -3.7441914e-08 2.2300057e-08 -1.64165e-08 -1.182093e-07 -485.80532 0 1236338 -485.80532 -485.80532 1.3752218e-09 -1.2513289e-09 1.1110206e-08 -5.733212e-09 -485.80532 0 Loop time of 11.6981 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 = -485.801427381 -485.805318691 -485.805318691 Force two-norm initial, final = 1.21351 1.06893e-11 Force max component initial, final = 1.09499 8.83277e-12 Final line search alpha, max atom move = 1 8.83277e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.186 | 10.186 | 10.186 | 0.0 | 87.07 Neigh | 0.54468 | 0.54468 | 0.54468 | 0.0 | 4.66 Comm | 0.1626 | 0.1626 | 0.1626 | 0.0 | 1.39 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.01 Other | | 0.8037 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1236338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236338 -485.64662 -485.64662 347.44099 -633.17417 53.156644 1622.3405 -485.64662 0 1236400 -485.65177 -485.65177 6.1447969 15.965333 21.111786 -18.642728 -485.65177 0 1236500 -485.65189 -485.65189 2.441417 15.7218 -3.141927 -5.2556222 -485.65189 0 1236600 -485.65189 -485.65189 0.26383682 -1.7098169 3.9133565 -1.4120291 -485.65189 0 1236700 -485.65189 -485.65189 -0.0011969285 -0.44153664 -0.3058609 0.74380676 -485.65189 0 1236800 -485.65189 -485.65189 0.014698335 0.13084746 -0.23739659 0.15064414 -485.65189 0 1236900 -485.65189 -485.65189 0.059223665 0.061692902 0.011300581 0.10467751 -485.65189 0 1237000 -485.65189 -485.65189 -0.034438714 -0.049452502 -0.029768322 -0.02409532 -485.65189 0 1237100 -485.65189 -485.65189 -0.00071193139 -0.0017554346 0.00035106119 -0.00073142074 -485.65189 0 1237200 -485.65189 -485.65189 4.1321219e-06 3.5323803e-06 2.8321389e-06 6.0318465e-06 -485.65189 0 1237239 -485.65189 -485.65189 -4.2633212e-09 9.0706838e-08 5.6138882e-08 -1.5963568e-07 -485.65189 0 Loop time of 17.8632 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.646619205 -485.651891327 -485.651891327 Force two-norm initial, final = 1.44991 2.70276e-10 Force max component initial, final = 1.28986 1.26898e-10 Final line search alpha, max atom move = 1 1.26898e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.727 | 15.727 | 15.727 | 0.0 | 88.04 Neigh | 0.78942 | 0.78942 | 0.78942 | 0.0 | 4.42 Comm | 0.39784 | 0.39784 | 0.39784 | 0.0 | 2.23 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.01 Other | | 0.946 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1237239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237239 -485.48242 -485.48242 360.75717 -754.53859 101.95819 1734.8519 -485.48242 0 1237300 -485.48825 -485.48825 9.1048133 12.14832 9.2719808 5.8941388 -485.48825 0 1237400 -485.48837 -485.48837 -1.8553792 -2.2439397 -0.052309852 -3.2698881 -485.48837 0 1237500 -485.48837 -485.48837 -3.5826447 -2.8230899 -4.2342836 -3.6905607 -485.48837 0 1237600 -485.48837 -485.48837 1.1358044 1.4710269 1.0933405 0.84304567 -485.48837 0 1237700 -485.48838 -485.48838 -0.077055194 0.0091136466 -0.68979554 0.44951631 -485.48838 0 1237800 -485.48838 -485.48838 -0.0095979306 0.012466268 -0.0065819308 -0.034678129 -485.48838 0 1237900 -485.48838 -485.48838 -0.10920419 -0.056529673 -0.178643 -0.092439906 -485.48838 0 1238000 -485.48838 -485.48838 -0.00031340141 0.0027281629 0.0072605324 -0.010928899 -485.48838 0 1238100 -485.48838 -485.48838 4.5256125e-08 3.1481912e-07 -1.5718041e-07 -2.1870337e-08 -485.48838 0 1238193 -485.48838 -485.48838 -6.8612282e-09 -7.5711453e-09 -7.2404336e-09 -5.7721058e-09 -485.48838 0 Loop time of 18.4117 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.482418999 -485.488375146 -485.488375146 Force two-norm initial, final = 1.57467 1.60648e-11 Force max component initial, final = 1.3796 6.02392e-12 Final line search alpha, max atom move = 1 6.02392e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 90.03 Neigh | 0.32589 | 0.32589 | 0.32589 | 0.0 | 1.77 Comm | 0.26982 | 0.26982 | 0.26982 | 0.0 | 1.47 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.01 Other | | 1.237 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1238193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238193 -485.57178 -485.57178 -199.43178 8.9657541 262.42499 -869.6861 -485.57178 0 1238200 -485.57279 -485.57279 128.75949 130.84132 69.926764 185.51039 -485.57279 0 1238300 -485.5733 -485.5733 3.6619292 10.680188 -5.5620286 5.8676284 -485.5733 0 1238400 -485.57331 -485.57331 -2.8950907 -2.8928832 -6.365912 0.57352315 -485.57331 0 1238500 -485.57331 -485.57331 0.11044622 0.20969751 0.093272164 0.028369001 -485.57331 0 1238600 -485.57331 -485.57331 0.079284924 0.076937006 0.055013359 0.10590441 -485.57331 0 1238700 -485.57331 -485.57331 0.0054124468 -0.015679636 0.006654979 0.025261998 -485.57331 0 1238707 -485.57331 -485.57331 -0.010365032 -0.020214352 0.0020492949 -0.01293004 -485.57331 0 Loop time of 10.34 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.571777243 -485.573313972 -485.573313972 Force two-norm initial, final = 0.757026 2.00145e-05 Force max component initial, final = 0.691759 1.60767e-05 Final line search alpha, max atom move = 1 1.60767e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7137 | 8.7137 | 8.7137 | 0.0 | 84.27 Neigh | 0.52269 | 0.52269 | 0.52269 | 0.0 | 5.06 Comm | 0.33661 | 0.33661 | 0.33661 | 0.0 | 3.26 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.01 Other | | 0.7655 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 70 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 : 1238707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238707 -485.41399 -485.41399 336.90834 -781.18898 163.24158 1628.6724 -485.41399 0 1238800 -485.41921 -485.41921 55.413635 32.821281 98.878461 34.541164 -485.41921 0 1238900 -485.41923 -485.41923 -1.2101188 -2.48306 2.0330119 -3.1803085 -485.41923 0 1239000 -485.41923 -485.41923 0.96136088 1.7249036 0.59121933 0.56795975 -485.41923 0 1239100 -485.41923 -485.41923 -0.033722521 0.010166371 -0.087342988 -0.023990946 -485.41923 0 1239200 -485.41923 -485.41923 -0.0037169761 -0.0089750297 0.013138388 -0.015314286 -485.41923 0 1239300 -485.41923 -485.41923 -0.00032605214 0.00216854 -0.0013768729 -0.0017698235 -485.41923 0 1239400 -485.41923 -485.41923 -0.00010172818 -0.00022272756 -0.0001352248 5.2767837e-05 -485.41923 0 1239412 -485.41923 -485.41923 -8.9718716e-08 -3.9630254e-07 3.1203854e-07 -1.8489215e-07 -485.41923 0 Loop time of 13.9526 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.413986628 -485.419231966 -485.419231966 Force two-norm initial, final = 1.50551 1.85105e-08 Force max component initial, final = 1.29529 3.79243e-09 Final line search alpha, max atom move = 1 3.79243e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.246 | 12.246 | 12.246 | 0.0 | 87.77 Neigh | 0.4577 | 0.4577 | 0.4577 | 0.0 | 3.28 Comm | 0.41247 | 0.41247 | 0.41247 | 0.0 | 2.96 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.16 Other | | 0.8141 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1239412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239412 -485.26789 -485.26789 323.13516 -760.54304 174.21923 1555.7293 -485.26789 0 1239500 -485.27259 -485.27259 59.542473 -113.29443 151.34217 140.57968 -485.27259 0 1239600 -485.27264 -485.27264 -1.24827 -0.78377757 -1.8216849 -1.1393476 -485.27264 0 1239700 -485.27264 -485.27264 -0.18284855 0.12786264 -0.20491772 -0.47149057 -485.27264 0 1239770 -485.27264 -485.27264 0.0094637176 0.0096759746 0.027484708 -0.0087695298 -485.27264 0 Loop time of 7.30403 on 1 procs for 358 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 = -485.267893947 -485.272638101 -485.272638101 Force two-norm initial, final = 1.44402 3.52282e-05 Force max component initial, final = 1.23755 2.18656e-05 Final line search alpha, max atom move = 1 2.18656e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0844 | 6.0844 | 6.0844 | 0.0 | 83.30 Neigh | 0.52937 | 0.52937 | 0.52937 | 0.0 | 7.25 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 3.31 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.01 Other | | 0.4475 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239770 -485.13765 -485.13765 286.41206 -692.47827 151.59454 1400.1199 -485.13765 0 1239800 -485.14113 -485.14113 9.1224908 53.095631 21.991129 -47.719287 -485.14113 0 1239900 -485.14141 -485.14141 -12.11938 -25.198936 -7.4817152 -3.6774892 -485.14141 0 1240000 -485.14142 -485.14142 1.096463 4.8409045 1.3321018 -2.8836174 -485.14142 0 1240100 -485.14142 -485.14142 1.1347272 1.2892046 -0.33150367 2.4464807 -485.14142 0 1240200 -485.14142 -485.14142 0.030692739 0.087781946 0.10384154 -0.099545266 -485.14142 0 1240300 -485.14142 -485.14142 0.00065015096 -0.00088694025 0.0026786605 0.00015873266 -485.14142 0 1240400 -485.14142 -485.14142 3.1129596e-07 3.5862098e-06 -1.785816e-06 -8.6650588e-07 -485.14142 0 1240490 -485.14142 -485.14142 2.3368794e-09 3.3450015e-09 5.2471223e-09 -1.5814855e-09 -485.14142 0 Loop time of 14.2904 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 = -485.137646348 -485.141415828 -485.141415828 Force two-norm initial, final = 1.30157 7.33076e-12 Force max component initial, final = 1.11401 4.17525e-12 Final line search alpha, max atom move = 1 4.17525e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.606 | 12.606 | 12.606 | 0.0 | 88.21 Neigh | 0.56599 | 0.56599 | 0.56599 | 0.0 | 3.96 Comm | 0.34915 | 0.34915 | 0.34915 | 0.0 | 2.44 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.01 Other | | 0.7677 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1240490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240490 -485.02863 -485.02863 244.40161 -578.28824 117.73077 1193.7623 -485.02863 0 1240500 -485.03072 -485.03072 66.679319 94.618128 26.373471 79.046357 -485.03072 0 1240600 -485.0313 -485.0313 0.98805464 2.6144762 -0.77686233 1.12655 -485.0313 0 1240700 -485.0313 -485.0313 -1.3078469 -2.6030926 -1.7868913 0.46644317 -485.0313 0 1240800 -485.03131 -485.03131 -0.90398227 -1.1208551 -0.2058918 -1.3851999 -485.03131 0 1240900 -485.03131 -485.03131 -0.10925043 -1.3888266 -0.14979769 1.210873 -485.03131 0 1241000 -485.03131 -485.03131 -0.0079571886 -0.045645173 0.01049202 0.011281587 -485.03131 0 1241100 -485.03131 -485.03131 -0.00089521134 0.0066518872 -0.0068240028 -0.0025135184 -485.03131 0 1241200 -485.03131 -485.03131 -5.9984618e-05 0.0020164614 -0.0013153726 -0.00088104272 -485.03131 0 1241300 -485.03131 -485.03131 7.4246876e-08 7.3010469e-08 9.6161965e-08 5.3568195e-08 -485.03131 0 1241343 -485.03131 -485.03131 2.9089407e-08 -4.2337299e-08 7.0536758e-08 5.9068764e-08 -485.03131 0 Loop time of 16.772 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.028632713 -485.031305479 -485.031305479 Force two-norm initial, final = 1.1037 8.95783e-11 Force max component initial, final = 0.949999 5.61384e-11 Final line search alpha, max atom move = 1 5.61384e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 86.08 Neigh | 0.51256 | 0.51256 | 0.51256 | 0.0 | 3.06 Comm | 0.71345 | 0.71345 | 0.71345 | 0.0 | 4.25 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.04278 | 0.04278 | 0.04278 | 0.0 | 0.26 Other | | 1.065 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1241343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241343 -484.94495 -484.94495 208.34921 -434.94947 102.25691 957.74017 -484.94495 0 1241400 -484.94653 -484.94653 -9.780915 -11.998873 -3.9481105 -13.395762 -484.94653 0 1241500 -484.94658 -484.94658 -0.57411594 -0.42214062 -0.41212657 -0.88808062 -484.94658 0 1241600 -484.94658 -484.94658 -1.0971307 -1.3563954 0.16731261 -2.1023092 -484.94658 0 1241700 -484.94658 -484.94658 0.0013301004 -0.051665059 0.054122512 0.0015328485 -484.94658 0 1241784 -484.94658 -484.94658 3.3377965e-05 0.00020554836 -0.00031886054 0.00021344607 -484.94658 0 Loop time of 8.90833 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.944947653 -484.946578927 -484.946578927 Force two-norm initial, final = 0.874404 3.59444e-07 Force max component initial, final = 0.762301 2.53813e-07 Final line search alpha, max atom move = 1 2.53813e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.485 | 7.485 | 7.485 | 0.0 | 84.02 Neigh | 0.40572 | 0.40572 | 0.40572 | 0.0 | 4.55 Comm | 0.35112 | 0.35112 | 0.35112 | 0.0 | 3.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.01 Other | | 0.6653 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241784 -484.88894 -484.88894 142.65202 -284.86788 65.891405 646.93253 -484.88894 0 1241800 -484.8896 -484.8896 85.06788 185.36948 17.542621 52.291537 -484.8896 0 1241900 -484.8897 -484.8897 1.6840676 -1.3225138 -0.10088026 6.4755969 -484.8897 0 1242000 -484.8897 -484.8897 -0.51768002 -0.43993898 -0.017924424 -1.0951767 -484.8897 0 1242100 -484.8897 -484.8897 -0.2300276 -0.77568406 0.21872301 -0.13312174 -484.8897 0 1242200 -484.8897 -484.8897 -0.35330515 -0.52166054 -0.36234249 -0.17591242 -484.8897 0 1242300 -484.8897 -484.8897 -0.00039866841 -0.0069483654 0.0057081832 4.417699e-05 -484.8897 0 1242400 -484.8897 -484.8897 -1.1530375e-05 -1.1587378e-05 -1.0912788e-05 -1.2090959e-05 -484.8897 0 1242500 -484.8897 -484.8897 -4.1513191e-08 -6.5524414e-08 -6.8870475e-08 9.855316e-09 -484.8897 0 1242600 -484.8897 -484.8897 3.6631133e-08 1.1895553e-08 2.7389086e-08 7.060876e-08 -484.8897 0 1242700 -484.8897 -484.8897 2.7621596e-09 1.6223517e-08 -1.3622178e-10 -7.8008165e-09 -484.8897 0 1242716 -484.8897 -484.8897 2.2551286e-09 2.2323205e-09 2.2146392e-09 2.3184259e-09 -484.8897 0 Loop time of 18.2039 on 1 procs for 932 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.888935655 -484.889700327 -484.889700327 Force two-norm initial, final = 0.587477 4.88547e-12 Force max component initial, final = 0.514991 1.84551e-12 Final line search alpha, max atom move = 1 1.84551e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.334 | 16.334 | 16.334 | 0.0 | 89.73 Neigh | 0.34842 | 0.34842 | 0.34842 | 0.0 | 1.91 Comm | 0.37174 | 0.37174 | 0.37174 | 0.0 | 2.04 Output | 0.014936 | 0.014936 | 0.014936 | 0.0 | 0.08 Modify | 0.038831 | 0.038831 | 0.038831 | 0.0 | 0.21 Other | | 1.096 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1242716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242716 -484.86224 -484.86224 56.486275 -149.09954 24.824308 293.73406 -484.86224 0 1242800 -484.86241 -484.86241 2.6683244 13.256536 -6.9894395 1.7378771 -484.86241 0 1242900 -484.86241 -484.86241 0.68771807 -1.058907 1.1926769 1.9293844 -484.86241 0 1243000 -484.86241 -484.86241 0.38223886 0.22210159 -0.58519216 1.5098071 -484.86241 0 1243100 -484.86241 -484.86241 -0.0058839916 0.26493114 -0.21873123 -0.063851884 -484.86241 0 1243200 -484.86241 -484.86241 -6.6288289e-05 0.00091649534 -0.00098030178 -0.00013505843 -484.86241 0 1243300 -484.86241 -484.86241 1.6725941e-06 5.7823232e-07 2.6847246e-06 1.7548254e-06 -484.86241 0 1243400 -484.86241 -484.86241 4.1558528e-08 3.1499812e-08 -3.9319921e-08 1.3249569e-07 -484.86241 0 1243410 -484.86241 -484.86241 9.5565636e-09 1.3883798e-08 1.0651398e-08 4.1344956e-09 -484.86241 0 Loop time of 13.4831 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 = -484.862236157 -484.862412568 -484.862412568 Force two-norm initial, final = 0.274561 1.86267e-11 Force max component initial, final = 0.233851 1.10542e-11 Final line search alpha, max atom move = 1 1.10542e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 90.67 Neigh | 0.17018 | 0.17018 | 0.17018 | 0.0 | 1.26 Comm | 0.31454 | 0.31454 | 0.31454 | 0.0 | 2.33 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 0.7713 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243410 -484.86551 -484.86551 5.5016182 32.671329 -4.2487546 -11.91772 -484.86551 0 1243500 -484.86552 -484.86552 0.57548084 0.26837668 3.8524551 -2.3943893 -484.86552 0 1243600 -484.86552 -484.86552 0.0033362748 -0.036450503 -0.028351871 0.074811199 -484.86552 0 1243700 -484.86552 -484.86552 0.0016348395 0.0050253464 0.0037782607 -0.0038990885 -484.86552 0 1243798 -484.86552 -484.86552 7.6621724e-07 6.5164687e-06 2.9649954e-06 -7.1828124e-06 -484.86552 0 Loop time of 7.49833 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.865511144 -484.865524997 -484.865524997 Force two-norm initial, final = 0.03659 4.17225e-08 Force max component initial, final = 0.0260118 9.14781e-09 Final line search alpha, max atom move = 1 9.14781e-09 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7439 | 6.7439 | 6.7439 | 0.0 | 89.94 Neigh | 0.051806 | 0.051806 | 0.051806 | 0.0 | 0.69 Comm | 0.24802 | 0.24802 | 0.24802 | 0.0 | 3.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.01 Other | | 0.4537 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243798 -484.89856 -484.89856 -56.133258 198.14416 -32.903849 -333.64009 -484.89856 0 1243800 -484.89859 -484.89859 -98.647626 -159.58278 -82.819629 -53.540471 -484.89859 0 1243900 -484.8988 -484.8988 -0.04776052 -1.3502155 4.7734497 -3.5665157 -484.8988 0 1244000 -484.89881 -484.89881 -2.4448096 0.35269588 -4.2841343 -3.4029904 -484.89881 0 1244100 -484.89881 -484.89881 -0.94779107 -0.9930169 -1.1853385 -0.66501783 -484.89881 0 1244200 -484.89881 -484.89881 -0.11216789 -0.052624711 -0.093787956 -0.19009101 -484.89881 0 1244300 -484.89881 -484.89881 -1.9267455e-05 -3.0249387e-07 -4.6476869e-05 -1.1023001e-05 -484.89881 0 1244400 -484.89881 -484.89881 -2.5727049e-08 -3.6471418e-07 3.9512154e-07 -1.0758851e-07 -484.89881 0 1244424 -484.89881 -484.89881 8.1717157e-09 -6.7864509e-09 2.6589458e-08 4.71214e-09 -484.89881 0 Loop time of 12.2106 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.898563407 -484.898808822 -484.898808822 Force two-norm initial, final = 0.323634 8.62857e-11 Force max component initial, final = 0.265633 2.11693e-11 Final line search alpha, max atom move = 1 2.11693e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 88.80 Neigh | 0.23013 | 0.23013 | 0.23013 | 0.0 | 1.88 Comm | 0.22323 | 0.22323 | 0.22323 | 0.0 | 1.83 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.9122 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244424 -484.96046 -484.96046 -134.93226 326.0417 -66.499719 -664.33875 -484.96046 0 1244500 -484.9613 -484.9613 4.8192222 2.2658977 12.036792 0.15497695 -484.9613 0 1244600 -484.96131 -484.96131 1.7223573 3.008005 1.4834944 0.67557255 -484.96131 0 1244700 -484.96131 -484.96131 -0.18160389 0.19222095 0.20622508 -0.9432577 -484.96131 0 1244800 -484.96131 -484.96131 0.031406902 0.28987671 -0.048572775 -0.14708323 -484.96131 0 1244900 -484.96131 -484.96131 -0.0014807328 -0.0029022557 -0.012021373 0.010481431 -484.96131 0 1244998 -484.96131 -484.96131 -4.7726538e-05 -0.00014357574 -0.00014971678 0.00015011291 -484.96131 0 Loop time of 11.424 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.960459943 -484.961312108 -484.961312108 Force two-norm initial, final = 0.615623 3.83403e-07 Force max component initial, final = 0.528902 1.19516e-07 Final line search alpha, max atom move = 1 1.19516e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8857 | 9.8857 | 9.8857 | 0.0 | 86.53 Neigh | 0.51627 | 0.51627 | 0.51627 | 0.0 | 4.52 Comm | 0.3722 | 0.3722 | 0.3722 | 0.0 | 3.26 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.19 Other | | 0.628 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1244998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244998 -485.0494 -485.0494 -200.29447 444.05713 -93.577732 -951.3628 -485.0494 0 1245000 -485.04958 -485.04958 -215.14284 -350.33801 -224.29532 -70.795194 -485.04958 0 1245100 -485.05114 -485.05114 2.4145804 11.150426 5.1076731 -9.0143578 -485.05114 0 1245200 -485.05115 -485.05115 -3.596968 -0.57599151 -4.5778841 -5.6370283 -485.05115 0 1245300 -485.05115 -485.05115 -0.14499746 0.075550855 0.53194932 -1.0424925 -485.05115 0 1245400 -485.05115 -485.05115 -0.021352616 -0.023644492 -0.015196811 -0.025216546 -485.05115 0 1245500 -485.05115 -485.05115 0.00046002216 -0.0017594643 0.0019660775 0.0011734533 -485.05115 0 1245524 -485.05115 -485.05115 7.9938276e-05 0.00014518192 1.8952944e-05 7.5679965e-05 -485.05115 0 Loop time of 10.5052 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.049402034 -485.051152753 -485.051152753 Force two-norm initial, final = 0.873518 1.61793e-07 Force max component initial, final = 0.757337 1.15541e-07 Final line search alpha, max atom move = 1 1.15541e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3118 | 9.3118 | 9.3118 | 0.0 | 88.64 Neigh | 0.34079 | 0.34079 | 0.34079 | 0.0 | 3.24 Comm | 0.25399 | 0.25399 | 0.25399 | 0.0 | 2.42 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.017474 | 0.017474 | 0.017474 | 0.0 | 0.17 Other | | 0.5809 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1245524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245524 -485.16254 -485.16254 -241.84221 565.80067 -104.67656 -1186.6507 -485.16254 0 1245600 -485.16525 -485.16525 53.143421 40.815538 57.9362 60.678524 -485.16525 0 1245700 -485.16532 -485.16532 0.030366851 2.9183452 -8.6281303 5.8008856 -485.16532 0 1245800 -485.16532 -485.16532 -1.6315495 -0.49767474 2.6358695 -7.0328433 -485.16532 0 1245900 -485.16532 -485.16532 -0.13945546 0.030117475 -0.75367903 0.30519518 -485.16532 0 1246000 -485.16532 -485.16532 -0.49166887 -0.95060753 -0.92134702 0.39694794 -485.16532 0 1246100 -485.16532 -485.16532 -0.0070546994 -0.0076003408 -0.014954079 0.0013903221 -485.16532 0 1246200 -485.16532 -485.16532 -0.00033179829 0.0015934415 0.0095612058 -0.012150042 -485.16532 0 1246300 -485.16532 -485.16532 -5.4013173e-05 -5.6854691e-06 -0.00010291749 -5.3436556e-05 -485.16532 0 1246400 -485.16532 -485.16532 -4.4670742e-08 -1.3765364e-08 -3.302952e-08 -8.7217343e-08 -485.16532 0 1246446 -485.16532 -485.16532 -9.5062757e-09 -2.8255084e-08 6.1829625e-09 -6.4467059e-09 -485.16532 0 Loop time of 18.4921 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.162535278 -485.165319609 -485.165319609 Force two-norm initial, final = 1.09321 2.49468e-11 Force max component initial, final = 0.944505 2.24814e-11 Final line search alpha, max atom move = 1 2.24814e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.216 | 16.216 | 16.216 | 0.0 | 87.69 Neigh | 0.65719 | 0.65719 | 0.65719 | 0.0 | 3.55 Comm | 0.46527 | 0.46527 | 0.46527 | 0.0 | 2.52 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.12 Other | | 1.131 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 98 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 : 1246446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246446 -485.29571 -485.29571 -273.54219 669.96865 -120.18356 -1370.4117 -485.29571 0 1246500 -485.29932 -485.29932 -83.197434 -68.17027 -139.03217 -42.38986 -485.29932 0 1246600 -485.29951 -485.29951 -2.0060521 -7.3294168 -24.961846 26.273106 -485.29951 0 1246700 -485.29952 -485.29952 0.39313584 3.8507703 -0.34553964 -2.3258232 -485.29952 0 1246800 -485.29952 -485.29952 -0.32067591 -0.22014121 -0.42848488 -0.31340163 -485.29952 0 1246900 -485.29952 -485.29952 0.050015188 0.046979477 0.20576898 -0.10270289 -485.29952 0 1247000 -485.29952 -485.29952 0.0048880617 0.00073767783 0.015919411 -0.0019929041 -485.29952 0 1247023 -485.29952 -485.29952 -0.014661193 -0.011309415 -0.021326658 -0.011347505 -485.29952 0 Loop time of 12.802 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 = -485.295710239 -485.299521671 -485.299521671 Force two-norm initial, final = 1.26859 2.21576e-05 Force max component initial, final = 1.09058 1.69702e-05 Final line search alpha, max atom move = 1 1.69702e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.966 | 9.966 | 9.966 | 0.0 | 77.85 Neigh | 1.5756 | 1.5756 | 1.5756 | 0.0 | 12.31 Comm | 0.38769 | 0.38769 | 0.38769 | 0.0 | 3.03 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.01 Other | | 0.8712 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 199 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247023 -485.44322 -485.44322 -317.12422 705.64096 -139.31229 -1517.7013 -485.44322 0 1247100 -485.44781 -485.44781 8.1150181 51.531798 26.731855 -53.918599 -485.44781 0 1247200 -485.44791 -485.44791 4.6207165 11.557979 -0.58939655 2.8935669 -485.44791 0 1247300 -485.44792 -485.44792 1.1967553 2.7498044 1.661531 -0.8210695 -485.44792 0 1247400 -485.44792 -485.44792 2.1396111 2.933575 1.0204723 2.4647861 -485.44792 0 1247500 -485.44792 -485.44792 0.021671711 0.064723017 0.093627958 -0.093335841 -485.44792 0 1247600 -485.44792 -485.44792 -0.022359063 -0.034493178 -0.018287439 -0.014296572 -485.44792 0 1247700 -485.44792 -485.44792 0.0086594834 0.0060782841 0.0018774861 0.01802268 -485.44792 0 1247800 -485.44792 -485.44792 -1.5096615e-06 -3.7434672e-05 -4.0343492e-05 7.3249179e-05 -485.44792 0 1247861 -485.44792 -485.44792 -2.7841159e-07 -3.9689865e-07 -2.916222e-07 -1.4671393e-07 -485.44792 0 Loop time of 16.5467 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.443222767 -485.447915646 -485.447915646 Force two-norm initial, final = 1.39234 4.1662e-10 Force max component initial, final = 1.20756 3.15643e-10 Final line search alpha, max atom move = 1 3.15643e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.544 | 14.544 | 14.544 | 0.0 | 87.89 Neigh | 0.57839 | 0.57839 | 0.57839 | 0.0 | 3.50 Comm | 0.40973 | 0.40973 | 0.40973 | 0.0 | 2.48 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 1.013 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1247861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247861 -485.5973 -485.5973 -347.63545 709.17342 -164.17697 -1587.9028 -485.5973 0 1247900 -485.6021 -485.6021 29.927715 17.68141 54.651845 17.449889 -485.6021 0 1248000 -485.60245 -485.60245 6.0643335 12.627161 17.107177 -11.541337 -485.60245 0 1248100 -485.60246 -485.60246 0.47716017 1.0317506 1.0933792 -0.69364938 -485.60246 0 1248200 -485.60246 -485.60246 0.12539692 0.4146445 -0.37924386 0.34079013 -485.60246 0 1248300 -485.60246 -485.60246 0.0025187227 -0.020079223 0.013319918 0.014315473 -485.60246 0 1248400 -485.60246 -485.60246 -0.00011001307 0.00013189275 0.001750565 -0.002212497 -485.60246 0 1248500 -485.60246 -485.60246 -8.3619061e-06 -4.3680011e-05 -2.5583276e-06 2.1152621e-05 -485.60246 0 1248600 -485.60246 -485.60246 1.806629e-07 -1.5488346e-07 4.8029431e-07 2.1657786e-07 -485.60246 0 1248700 -485.60246 -485.60246 -3.3489171e-08 -2.8851234e-08 -2.8372806e-09 -6.8778998e-08 -485.60246 0 1248722 -485.60246 -485.60246 -7.7427684e-10 2.1298572e-08 -5.637021e-09 -1.7984382e-08 -485.60246 0 Loop time of 17.2092 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.597304187 -485.602456343 -485.602456343 Force two-norm initial, final = 1.44758 2.95437e-11 Force max component initial, final = 1.26314 1.69339e-11 Final line search alpha, max atom move = 1 1.69339e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.135 | 15.135 | 15.135 | 0.0 | 87.95 Neigh | 0.5615 | 0.5615 | 0.5615 | 0.0 | 3.26 Comm | 0.3693 | 0.3693 | 0.3693 | 0.0 | 2.15 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 0.01 Other | | 1.141 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1248722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248722 -485.7481 -485.7481 -312.83308 709.07351 -139.00747 -1508.5653 -485.7481 0 1248800 -485.75286 -485.75286 9.2816731 10.798988 13.66002 3.3860113 -485.75286 0 1248900 -485.75295 -485.75295 -0.10263547 0.7006298 -0.82943418 -0.17910203 -485.75295 0 1249000 -485.75295 -485.75295 0.12573346 -0.10401474 0.18278338 0.29843174 -485.75295 0 1249100 -485.75295 -485.75295 0.0037846944 0.00067531274 -0.002930622 0.013609392 -485.75295 0 1249127 -485.75295 -485.75295 -0.0090755768 -0.0086685172 -0.0071820659 -0.011376147 -485.75295 0 Loop time of 8.49021 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.748104351 -485.752948574 -485.752948574 Force two-norm initial, final = 1.38712 1.28671e-05 Force max component initial, final = 1.19975 9.04895e-06 Final line search alpha, max atom move = 1 9.04895e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1969 | 7.1969 | 7.1969 | 0.0 | 84.77 Neigh | 0.64362 | 0.64362 | 0.64362 | 0.0 | 7.58 Comm | 0.22802 | 0.22802 | 0.22802 | 0.0 | 2.69 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.01 Other | | 0.4206 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1249127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249127 -485.88396 -485.88396 -296.15224 566.98338 -107.92727 -1347.5128 -485.88396 0 1249200 -485.88779 -485.88779 16.312493 15.014605 19.468827 14.454046 -485.88779 0 1249300 -485.88789 -485.88789 1.5060092 -1.4453572 -0.82741551 6.7908002 -485.88789 0 1249400 -485.88789 -485.88789 0.20824863 0.4348015 0.33119888 -0.14125448 -485.88789 0 1249500 -485.88789 -485.88789 1.1792803 1.5393918 -0.13927203 2.1377212 -485.88789 0 1249600 -485.88789 -485.88789 -0.030101951 -0.033272533 -0.014426759 -0.042606562 -485.88789 0 1249700 -485.88789 -485.88789 -0.0046868864 -0.0057625876 -0.007964475 -0.00033359669 -485.88789 0 1249800 -485.88789 -485.88789 -1.8986894e-05 -0.00017977541 2.5598494e-05 9.7216233e-05 -485.88789 0 1249900 -485.88789 -485.88789 4.1394061e-08 2.2700401e-07 1.9450133e-07 -2.9732316e-07 -485.88789 0 1250000 -485.88789 -485.88789 -2.1656918e-08 1.3219504e-08 -7.8477596e-08 2.8733971e-10 -485.88789 0 1250034 -485.88789 -485.88789 -5.946978e-09 -9.5013987e-09 -1.697906e-09 -6.6416294e-09 -485.88789 0 Loop time of 18.0465 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.883957873 -485.887886695 -485.887886695 Force two-norm initial, final = 1.21797 1.07607e-11 Force max component initial, final = 1.07145 7.55149e-12 Final line search alpha, max atom move = 1 7.55149e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.012 | 16.012 | 16.012 | 0.0 | 88.73 Neigh | 0.50165 | 0.50165 | 0.50165 | 0.0 | 2.78 Comm | 0.46917 | 0.46917 | 0.46917 | 0.0 | 2.60 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.12 Modify | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 0.01 Other | | 1.041 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 69 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 : 1250034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250034 -485.99279 -485.99279 -231.95012 444.28814 -69.570009 -1070.5685 -485.99279 0 1250100 -485.99519 -485.99519 -16.876771 90.563342 -144.09085 2.8971947 -485.99519 0 1250200 -485.99531 -485.99531 -5.0429079 -7.5569712 19.449574 -27.021326 -485.99531 0 1250300 -485.99531 -485.99531 0.68783618 0.45816889 0.57346097 1.0318787 -485.99531 0 1250400 -485.99531 -485.99531 -0.055654619 -0.11271645 -0.0033760868 -0.050871317 -485.99531 0 1250500 -485.99531 -485.99531 -0.0019891386 0.0014743514 -0.005606682 -0.0018350852 -485.99531 0 1250600 -485.99531 -485.99531 -0.00045919431 -0.0011101785 -0.00060408228 0.00033667787 -485.99531 0 1250700 -485.99531 -485.99531 -8.7180203e-05 -8.5968814e-05 -5.9108649e-05 -0.00011646314 -485.99531 0 1250794 -485.99531 -485.99531 1.4418922e-07 -8.3451168e-08 -1.8758894e-07 7.0360776e-07 -485.99531 0 Loop time of 15.2456 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.992793976 -485.995313415 -485.995313415 Force two-norm initial, final = 0.965335 8.50425e-10 Force max component initial, final = 0.851079 5.5943e-10 Final line search alpha, max atom move = 1 5.5943e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 86.99 Neigh | 0.64704 | 0.64704 | 0.64704 | 0.0 | 4.24 Comm | 0.47063 | 0.47063 | 0.47063 | 0.0 | 3.09 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.01 Other | | 0.8632 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1250794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250794 -486.06358 -486.06358 -167.64034 221.84419 -34.512467 -690.25275 -486.06358 0 1250800 -486.06426 -486.06426 -41.660111 -69.531725 -116.70045 61.251839 -486.06426 0 1250900 -486.06463 -486.06463 -14.839385 -6.8116126 8.6156261 -46.322168 -486.06463 0 1251000 -486.06465 -486.06465 -4.3905189 -10.206437 2.463318 -5.4284376 -486.06465 0 1251100 -486.06465 -486.06465 0.70847904 -1.3263567 3.1412208 0.31057307 -486.06465 0 1251200 -486.06465 -486.06465 0.014845109 0.074769272 0.037779276 -0.068013222 -486.06465 0 1251264 -486.06465 -486.06465 0.0056012746 0.00063747315 0.0019570642 0.014209286 -486.06465 0 Loop time of 10.0407 on 1 procs for 470 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 = -486.063575576 -486.064653747 -486.064653747 Force two-norm initial, final = 0.605993 1.69088e-05 Force max component initial, final = 0.548659 1.12954e-05 Final line search alpha, max atom move = 1 1.12954e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2949 | 8.2949 | 8.2949 | 0.0 | 82.61 Neigh | 0.76875 | 0.76875 | 0.76875 | 0.0 | 7.66 Comm | 0.24766 | 0.24766 | 0.24766 | 0.0 | 2.47 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.7282 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 112 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 : 1251264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251264 -486.08835 -486.08835 -50.932536 29.895998 43.554769 -226.24838 -486.08835 0 1251300 -486.08849 -486.08849 -15.066093 -13.561057 -17.174567 -14.462656 -486.08849 0 1251400 -486.0885 -486.0885 -1.7909523 -3.7596036 -4.2302047 2.6169514 -486.0885 0 1251500 -486.0885 -486.0885 -2.457813 -2.030622 -4.0771694 -1.2656477 -486.0885 0 1251600 -486.0885 -486.0885 0.67944064 0.65573088 0.42252386 0.96006718 -486.0885 0 1251700 -486.0885 -486.0885 -0.033339547 -0.055549454 -0.070265329 0.025796141 -486.0885 0 1251800 -486.0885 -486.0885 -0.0010658426 -7.7468776e-05 -0.0016264792 -0.0014935798 -486.0885 0 1251829 -486.0885 -486.0885 0.0033187315 0.00074936881 -0.0022512294 0.011458055 -486.0885 0 Loop time of 11.1538 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088349784 -486.088502225 -486.088502225 Force two-norm initial, final = 0.197946 9.39587e-06 Force max component initial, final = 0.179819 9.10698e-06 Final line search alpha, max atom move = 1 9.10698e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8088 | 9.8088 | 9.8088 | 0.0 | 87.94 Neigh | 0.26292 | 0.26292 | 0.26292 | 0.0 | 2.36 Comm | 0.22329 | 0.22329 | 0.22329 | 0.0 | 2.00 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.19 Other | | 0.8369 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1251829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251829 -486.06445 -486.06445 64.298113 -168.74247 114.1043 247.53251 -486.06445 0 1251900 -486.06463 -486.06463 1.8745494 -0.42419375 5.6484049 0.39943723 -486.06463 0 1252000 -486.06463 -486.06463 2.8728613 3.9459732 1.2783832 3.3942274 -486.06463 0 1252100 -486.06463 -486.06463 0.010426033 0.32469011 -0.13418451 -0.1592275 -486.06463 0 1252200 -486.06463 -486.06463 -0.178813 -1.1481656 0.2735046 0.33822201 -486.06463 0 1252300 -486.06463 -486.06463 0.026151416 0.022506252 0.028418237 0.027529758 -486.06463 0 1252341 -486.06463 -486.06463 -0.00028716357 -0.0010312326 -0.00034365972 0.00051340165 -486.06463 0 Loop time of 9.98544 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.06445276 -486.064632446 -486.064632446 Force two-norm initial, final = 0.265672 1.86037e-06 Force max component initial, final = 0.19673 8.19682e-07 Final line search alpha, max atom move = 1 8.19682e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8435 | 8.8435 | 8.8435 | 0.0 | 88.56 Neigh | 0.14685 | 0.14685 | 0.14685 | 0.0 | 1.47 Comm | 0.23764 | 0.23764 | 0.23764 | 0.0 | 2.38 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.756 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1252341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252341 -485.99593 -485.99593 156.66475 -400.97814 181.27899 689.69342 -485.99593 0 1252400 -485.99699 -485.99699 3.3756542 2.6613174 4.7449942 2.720651 -485.99699 0 1252500 -485.99701 -485.99701 1.1902074 3.6228602 0.5607686 -0.61300667 -485.99701 0 1252600 -485.99701 -485.99701 0.33292717 0.041278522 0.15487034 0.80263264 -485.99701 0 1252700 -485.99701 -485.99701 0.03961193 0.058323863 0.066535889 -0.0060239596 -485.99701 0 1252772 -485.99701 -485.99701 0.00061947327 -0.0024789623 0.003417088 0.0009202941 -485.99701 0 Loop time of 8.66683 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.995931895 -485.997012275 -485.997012275 Force two-norm initial, final = 0.676839 3.64979e-06 Force max component initial, final = 0.548164 2.71586e-06 Final line search alpha, max atom move = 1 2.71586e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4485 | 7.4485 | 7.4485 | 0.0 | 85.94 Neigh | 0.32968 | 0.32968 | 0.32968 | 0.0 | 3.80 Comm | 0.23384 | 0.23384 | 0.23384 | 0.0 | 2.70 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.01 Other | | 0.6537 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1252772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252772 -485.89171 -485.89171 229.30106 -585.04696 215.90111 1057.049 -485.89171 0 1252800 -485.89396 -485.89396 62.163325 159.9139 63.609155 -37.033078 -485.89396 0 1252900 -485.89415 -485.89415 -3.4620248 -4.6475524 -1.6811041 -4.057418 -485.89415 0 1253000 -485.89416 -485.89416 0.69920436 1.1144141 0.58427606 0.39892292 -485.89416 0 1253100 -485.89416 -485.89416 0.041603212 0.1437193 -0.11633073 0.097421071 -485.89416 0 1253200 -485.89416 -485.89416 0.025584662 -0.015573523 0.049128118 0.043199391 -485.89416 0 1253300 -485.89416 -485.89416 -0.00053231152 -0.0082202158 -0.0018447572 0.0084680384 -485.89416 0 1253400 -485.89416 -485.89416 -2.5202754e-05 -1.3590802e-05 -2.716495e-05 -3.485251e-05 -485.89416 0 1253500 -485.89416 -485.89416 2.0704029e-05 1.6230532e-05 2.4415038e-05 2.1466517e-05 -485.89416 0 1253600 -485.89416 -485.89416 2.1649778e-09 3.183468e-08 9.1229092e-10 -2.6252038e-08 -485.89416 0 1253688 -485.89416 -485.89416 9.4585677e-10 4.3795879e-10 -6.677171e-10 3.0673286e-09 -485.89416 0 Loop time of 18.0983 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.891714691 -485.894155671 -485.894155671 Force two-norm initial, final = 1.01598 4.06527e-12 Force max component initial, final = 0.840212 2.4378e-12 Final line search alpha, max atom move = 1 2.4378e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 89.41 Neigh | 0.51364 | 0.51364 | 0.51364 | 0.0 | 2.84 Comm | 0.45709 | 0.45709 | 0.45709 | 0.0 | 2.53 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0020013 | 0.0020013 | 0.0020013 | 0.0 | 0.01 Other | | 0.9443 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1253688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253688 -485.76395 -485.76395 249.77354 -765.99189 232.02996 1283.2825 -485.76395 0 1253700 -485.76681 -485.76681 257.77001 -87.515403 401.34208 459.48337 -485.76681 0 1253800 -485.76749 -485.76749 -1.5549196 -2.2079111 6.9592753 -9.416123 -485.76749 0 1253900 -485.76751 -485.76751 1.4686484 -1.1091905 2.3974856 3.1176501 -485.76751 0 1254000 -485.76751 -485.76751 1.1495708 -0.0016705682 2.7050061 0.74537671 -485.76751 0 1254100 -485.76751 -485.76751 -0.024765444 0.01395754 -0.056045447 -0.032208426 -485.76751 0 1254200 -485.76751 -485.76751 -0.00040142356 1.8446039e-05 -0.00078190408 -0.00044081263 -485.76751 0 1254300 -485.76751 -485.76751 -3.0199085e-05 -0.00021078851 0.00012547571 -5.2844554e-06 -485.76751 0 1254400 -485.76751 -485.76751 2.4435291e-05 2.5983097e-05 2.5915614e-05 2.1407163e-05 -485.76751 0 1254499 -485.76751 -485.76751 -7.2620945e-09 4.0955996e-08 -1.3849487e-07 7.5752593e-08 -485.76751 0 Loop time of 16.0716 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.763947782 -485.76750644 -485.76750644 Force two-norm initial, final = 1.25203 1.31579e-10 Force max component initial, final = 1.02018 1.10101e-10 Final line search alpha, max atom move = 1 1.10101e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.195 | 14.195 | 14.195 | 0.0 | 88.33 Neigh | 0.47804 | 0.47804 | 0.47804 | 0.0 | 2.97 Comm | 0.35578 | 0.35578 | 0.35578 | 0.0 | 2.21 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.01 Other | | 1.04 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1254499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254499 -485.6246 -485.6246 303.07007 -795.23475 251.81037 1452.6346 -485.6246 0 1254500 -485.62499 -485.62499 -239.52775 -306.57253 -84.063432 -327.94729 -485.62499 0 1254600 -485.62892 -485.62892 2.7284512 3.6559927 5.4268367 -0.89747572 -485.62892 0 1254700 -485.62893 -485.62893 0.30354204 0.52498754 -1.2228351 1.6084737 -485.62893 0 1254800 -485.62893 -485.62893 -0.68345372 -0.35123458 -0.46503254 -1.234094 -485.62893 0 1254900 -485.62893 -485.62893 0.45989805 1.3466323 0.68619233 -0.65313051 -485.62893 0 1255000 -485.62893 -485.62893 -0.63802334 -0.83606927 -0.61031622 -0.46768453 -485.62893 0 1255100 -485.62893 -485.62893 0.17024947 0.19951778 0.10150097 0.20972965 -485.62893 0 1255139 -485.62893 -485.62893 0.014838776 -0.049028353 0.0074891432 0.086055536 -485.62893 0 Loop time of 12.8895 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.624599699 -485.628934207 -485.628934207 Force two-norm initial, final = 1.38639 0.000114405 Force max component initial, final = 1.15499 6.84117e-05 Final line search alpha, max atom move = 1 6.84117e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.03 | 11.03 | 11.03 | 0.0 | 85.57 Neigh | 0.51468 | 0.51468 | 0.51468 | 0.0 | 3.99 Comm | 0.28214 | 0.28214 | 0.28214 | 0.0 | 2.19 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.05864 | 0.05864 | 0.05864 | 0.0 | 0.45 Other | | 1.004 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1255139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255139 -485.48506 -485.48506 291.72593 -809.97994 237.92887 1447.2289 -485.48506 0 1255200 -485.48923 -485.48923 -12.236845 -12.903541 -27.617486 3.8104922 -485.48923 0 1255300 -485.48933 -485.48933 3.6486777 -6.7355959 4.5514872 13.130142 -485.48933 0 1255400 -485.48933 -485.48933 2.2437684 4.9070323 -1.5415013 3.3657744 -485.48933 0 1255500 -485.48933 -485.48933 0.76109157 1.3421394 0.48980587 0.45132945 -485.48933 0 1255577 -485.48933 -485.48933 0.00254153 0.0040214542 -0.00036440889 0.0039675447 -485.48933 0 Loop time of 9.05122 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.485062405 -485.489334756 -485.489334756 Force two-norm initial, final = 1.38762 2.18366e-05 Force max component initial, final = 1.15091 5.04025e-06 Final line search alpha, max atom move = 1 5.04025e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6799 | 7.6799 | 7.6799 | 0.0 | 84.85 Neigh | 0.48499 | 0.48499 | 0.48499 | 0.0 | 5.36 Comm | 0.26598 | 0.26598 | 0.26598 | 0.0 | 2.94 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.6192 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1255577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255577 -485.35428 -485.35428 292.15833 -746.91205 231.59379 1391.7933 -485.35428 0 1255600 -485.35773 -485.35773 56.869618 -8.3450016 20.701436 158.25242 -485.35773 0 1255700 -485.35808 -485.35808 -13.80783 -10.399342 -15.567302 -15.456846 -485.35808 0 1255800 -485.35808 -485.35808 0.86197685 0.76650282 0.65867657 1.1607512 -485.35808 0 1255900 -485.35808 -485.35808 0.2508838 0.1497404 0.3222482 0.2806628 -485.35808 0 1256000 -485.35808 -485.35808 -0.027972482 -0.033717653 -0.021420463 -0.028779331 -485.35808 0 1256067 -485.35808 -485.35808 0.0045680041 0.0070324592 0.0024777788 0.0041937744 -485.35808 0 Loop time of 9.96706 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.35428186 -485.358079931 -485.358079931 Force two-norm initial, final = 1.32129 7.61137e-06 Force max component initial, final = 1.10703 5.59605e-06 Final line search alpha, max atom move = 1 5.59605e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5941 | 8.5941 | 8.5941 | 0.0 | 86.22 Neigh | 0.44683 | 0.44683 | 0.44683 | 0.0 | 4.48 Comm | 0.31854 | 0.31854 | 0.31854 | 0.0 | 3.20 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.01 Other | | 0.6062 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1256067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256067 -485.23976 -485.23976 258.60661 -654.7231 199.91423 1230.6287 -485.23976 0 1256100 -485.24248 -485.24248 0.15888243 -26.926945 -2.563433 29.967026 -485.24248 0 1256200 -485.24268 -485.24268 -3.6164921 -1.3164751 -6.1174896 -3.4155116 -485.24268 0 1256300 -485.24269 -485.24269 -0.56793608 -1.1164017 0.06920755 -0.65661406 -485.24269 0 1256400 -485.24269 -485.24269 0.051792403 0.04044535 -0.027076637 0.14200849 -485.24269 0 1256500 -485.24269 -485.24269 -2.7113818e-05 -0.00016711331 -0.0001404397 0.00022621156 -485.24269 0 1256530 -485.24269 -485.24269 1.3928365e-08 -4.150622e-06 3.6836087e-06 5.0879834e-07 -485.24269 0 Loop time of 9.32056 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.239761635 -485.242686052 -485.242686052 Force two-norm initial, final = 1.16536 1.02655e-08 Force max component initial, final = 0.979023 3.30327e-09 Final line search alpha, max atom move = 1 3.30327e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9528 | 7.9528 | 7.9528 | 0.0 | 85.33 Neigh | 0.50852 | 0.50852 | 0.50852 | 0.0 | 5.46 Comm | 0.36425 | 0.36425 | 0.36425 | 0.0 | 3.91 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.01 Other | | 0.4938 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1256530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256530 -485.14685 -485.14685 219.74105 -521.64156 154.8474 1026.0173 -485.14685 0 1256600 -485.14877 -485.14877 -22.007159 -71.60403 34.753122 -29.170571 -485.14877 0 1256700 -485.14881 -485.14881 1.321889 2.5767428 0.045497599 1.3434266 -485.14881 0 1256800 -485.14881 -485.14881 -0.78603349 -0.41325892 -0.37189405 -1.5729475 -485.14881 0 1256900 -485.14881 -485.14881 -0.15911477 -0.11528813 -0.069655022 -0.29240117 -485.14881 0 1257000 -485.14881 -485.14881 -0.0039185948 -0.013229803 -0.0028935922 0.004367611 -485.14881 0 1257100 -485.14881 -485.14881 -3.10239e-05 -4.3611255e-05 -6.6108435e-05 1.6647991e-05 -485.14881 0 1257200 -485.14881 -485.14881 -2.4448822e-06 -3.3941182e-05 6.4647547e-06 2.0141781e-05 -485.14881 0 1257300 -485.14881 -485.14881 -5.242403e-08 7.945675e-07 -7.3277131e-07 -2.1906828e-07 -485.14881 0 1257400 -485.14881 -485.14881 1.7077443e-10 -2.044955e-08 3.3635379e-09 1.7598335e-08 -485.14881 0 1257418 -485.14881 -485.14881 7.4718532e-09 1.171621e-10 1.3959971e-08 8.3384267e-09 -485.14881 0 Loop time of 17.416 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.146847644 -485.148807908 -485.148807908 Force two-norm initial, final = 0.960348 1.53661e-11 Force max component initial, final = 0.816384 1.11085e-11 Final line search alpha, max atom move = 1 1.11085e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.328 | 15.328 | 15.328 | 0.0 | 88.01 Neigh | 0.39164 | 0.39164 | 0.39164 | 0.0 | 2.25 Comm | 0.40154 | 0.40154 | 0.40154 | 0.0 | 2.31 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.01 Other | | 1.293 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1257418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257418 -485.07923 -485.07923 151.56201 -388.85265 109.69122 733.84745 -485.07923 0 1257500 -485.08026 -485.08026 -1.5094724 -3.3922092 1.1762961 -2.3125041 -485.08026 0 1257600 -485.08027 -485.08027 0.16380343 0.16586085 -0.91412915 1.2396786 -485.08027 0 1257700 -485.08027 -485.08027 0.9775568 0.41462586 1.0526499 1.4653946 -485.08027 0 1257800 -485.08027 -485.08027 -0.9020065 -1.3427845 -0.48295195 -0.8802831 -485.08027 0 1257900 -485.08027 -485.08027 1.5651933e-05 -0.00037421414 -0.0013197221 0.001740892 -485.08027 0 1258000 -485.08027 -485.08027 0.0010539471 0.001740407 0.00019455788 0.0012268765 -485.08027 0 1258100 -485.08027 -485.08027 1.4711877e-06 3.0713771e-06 3.491312e-06 -2.1491259e-06 -485.08027 0 1258196 -485.08027 -485.08027 -4.5370977e-07 -1.4591254e-07 -6.3115031e-07 -5.8406647e-07 -485.08027 0 Loop time of 15.1468 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.079225989 -485.080268744 -485.080268744 Force two-norm initial, final = 0.693319 6.96193e-10 Force max component initial, final = 0.583995 5.02294e-10 Final line search alpha, max atom move = 1 5.02294e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 88.38 Neigh | 0.30878 | 0.30878 | 0.30878 | 0.0 | 2.04 Comm | 0.37927 | 0.37927 | 0.37927 | 0.0 | 2.50 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.01 Other | | 1.07 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1258196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258196 -485.03916 -485.03916 110.42543 -215.65058 75.805117 471.12175 -485.03916 0 1258200 -485.03941 -485.03941 36.297661 106.14082 -80.22837 82.98053 -485.03941 0 1258300 -485.03955 -485.03955 -2.1232865 -5.3693922 -2.1673906 1.1669233 -485.03955 0 1258400 -485.03956 -485.03956 -0.25444638 -0.31048387 -0.0050538599 -0.44780139 -485.03956 0 1258500 -485.03956 -485.03956 -0.068385055 -0.34601282 -0.14895479 0.28981245 -485.03956 0 1258600 -485.03956 -485.03956 -0.009551947 0.0015013685 -0.0052526185 -0.024904591 -485.03956 0 1258700 -485.03956 -485.03956 0.00030221309 -0.0017684623 0.0010075847 0.0016675169 -485.03956 0 1258798 -485.03956 -485.03956 9.9417743e-05 0.00049236072 -0.00057048967 0.00037638219 -485.03956 0 Loop time of 11.7415 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.039158633 -485.039555615 -485.039555615 Force two-norm initial, final = 0.432507 6.83856e-07 Force max component initial, final = 0.37496 4.54063e-07 Final line search alpha, max atom move = 1 4.54063e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 90.00 Neigh | 0.23037 | 0.23037 | 0.23037 | 0.0 | 1.96 Comm | 0.26622 | 0.26622 | 0.26622 | 0.0 | 2.27 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.01 Other | | 0.6756 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1258798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258798 -485.02782 -485.02782 26.380576 -55.93673 3.7811383 131.29732 -485.02782 0 1258800 -485.02783 -485.02783 35.107012 61.656005 38.996816 4.6682154 -485.02783 0 1258900 -485.02787 -485.02787 3.9094465 0.54656349 0.86536695 10.316409 -485.02787 0 1259000 -485.02787 -485.02787 -0.96638528 -2.2862615 -1.1303993 0.51750497 -485.02787 0 1259100 -485.02787 -485.02787 0.11927229 -2.219933 0.95251648 1.6252334 -485.02787 0 1259200 -485.02787 -485.02787 -0.053920713 -0.01443653 -0.025578739 -0.12174687 -485.02787 0 1259300 -485.02787 -485.02787 3.4018471e-05 0.030882078 -0.016735061 -0.014044961 -485.02787 0 1259367 -485.02787 -485.02787 -0.0020525268 0.0015744456 -0.010401568 0.0026695416 -485.02787 0 Loop time of 11.0185 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.027824317 -485.027869209 -485.027869209 Force two-norm initial, final = 0.119942 1.27687e-05 Force max component initial, final = 0.104506 8.27923e-06 Final line search alpha, max atom move = 1 8.27923e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6759 | 9.6759 | 9.6759 | 0.0 | 87.81 Neigh | 0.14599 | 0.14599 | 0.14599 | 0.0 | 1.32 Comm | 0.36874 | 0.36874 | 0.36874 | 0.0 | 3.35 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.20 Other | | 0.8059 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259367 -485.04585 -485.04585 -31.002241 113.02652 -29.365149 -176.66809 -485.04585 0 1259400 -485.04592 -485.04592 0.65883657 6.8364659 -2.5866571 -2.2732991 -485.04592 0 1259500 -485.04593 -485.04593 -0.039145721 -1.4712585 -0.70830097 2.0621223 -485.04593 0 1259600 -485.04593 -485.04593 0.076346599 0.064556818 0.083397079 0.0810859 -485.04593 0 1259700 -485.04593 -485.04593 -0.00087229021 -0.0076359862 -0.00023044023 0.0052495559 -485.04593 0 1259721 -485.04593 -485.04593 2.0709565e-05 0.00011885481 -4.0263478e-05 -1.6462636e-05 -485.04593 0 Loop time of 6.92542 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.04585197 -485.045930587 -485.045930587 Force two-norm initial, final = 0.176648 2.09917e-06 Force max component initial, final = 0.140621 4.64297e-07 Final line search alpha, max atom move = 1 4.64297e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1989 | 6.1989 | 6.1989 | 0.0 | 89.51 Neigh | 0.16719 | 0.16719 | 0.16719 | 0.0 | 2.41 Comm | 0.19329 | 0.19329 | 0.19329 | 0.0 | 2.79 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.01 Other | | 0.365 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1259721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259721 -485.09221 -485.09221 -88.282844 279.51826 -73.642786 -470.72401 -485.09221 0 1259800 -485.09267 -485.09267 -0.6937734 -4.2946532 17.812105 -15.598772 -485.09267 0 1259900 -485.09268 -485.09268 1.094223 1.8193003 2.7666134 -1.3032447 -485.09268 0 1260000 -485.09268 -485.09268 0.012252723 0.10093951 -0.02375314 -0.040428202 -485.09268 0 1260100 -485.09268 -485.09268 1.4331932e-05 -1.663888e-05 -2.5609626e-06 6.2195639e-05 -485.09268 0 1260200 -485.09268 -485.09268 -3.3324514e-08 -8.3784794e-08 -8.8054058e-08 7.1865309e-08 -485.09268 0 1260235 -485.09268 -485.09268 -3.958901e-09 -1.0435117e-08 -9.1536979e-09 7.7121122e-09 -485.09268 0 Loop time of 10.0465 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.092209584 -485.09268045 -485.09268045 Force two-norm initial, final = 0.457829 2.56616e-11 Force max component initial, final = 0.374671 8.30457e-12 Final line search alpha, max atom move = 1 8.30457e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6387 | 8.6387 | 8.6387 | 0.0 | 85.99 Neigh | 0.28316 | 0.28316 | 0.28316 | 0.0 | 2.82 Comm | 0.23913 | 0.23913 | 0.23913 | 0.0 | 2.38 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.01 Other | | 0.8842 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1260235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260235 -485.16547 -485.16547 -166.01942 396.64901 -115.74581 -778.96147 -485.16547 0 1260300 -485.16664 -485.16664 27.712552 -3.3182269 46.050449 40.405435 -485.16664 0 1260400 -485.16666 -485.16666 0.35001004 -0.42630302 3.2681221 -1.791789 -485.16666 0 1260500 -485.16666 -485.16666 -0.1287831 0.68284454 0.40844037 -1.4776342 -485.16666 0 1260600 -485.16666 -485.16666 0.11326682 0.23308464 0.17858731 -0.071871492 -485.16666 0 1260668 -485.16666 -485.16666 0.0001679587 -0.0038839592 0.0076396083 -0.003251773 -485.16666 0 Loop time of 8.65666 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.165465716 -485.166658253 -485.166658253 Force two-norm initial, final = 0.729756 2.07618e-05 Force max component initial, final = 0.619971 6.07999e-06 Final line search alpha, max atom move = 1 6.07999e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7392 | 7.7392 | 7.7392 | 0.0 | 89.40 Neigh | 0.41387 | 0.41387 | 0.41387 | 0.0 | 4.78 Comm | 0.21475 | 0.21475 | 0.21475 | 0.0 | 2.48 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.01 Other | | 0.2877 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260668 -485.26293 -485.26293 -216.08593 528.19599 -153.73652 -1022.7173 -485.26293 0 1260700 -485.26482 -485.26482 18.158049 109.21728 51.013182 -105.75631 -485.26482 0 1260800 -485.26501 -485.26501 -17.636609 -7.8123117 -19.886084 -25.211432 -485.26501 0 1260900 -485.26501 -485.26501 0.68517076 0.89140167 0.41897162 0.74513898 -485.26501 0 1261000 -485.26501 -485.26501 -0.86581238 -0.44720179 -1.0927933 -1.0574421 -485.26501 0 1261100 -485.26501 -485.26501 0.0051706111 0.031353999 0.021545181 -0.037387347 -485.26501 0 1261200 -485.26501 -485.26501 0.00044405597 0.00038366403 0.00046487517 0.0004836287 -485.26501 0 1261300 -485.26501 -485.26501 1.5833729e-06 -4.552431e-06 6.4176325e-06 2.8849174e-06 -485.26501 0 1261400 -485.26501 -485.26501 2.7959245e-06 3.0828876e-06 3.1108299e-06 2.194056e-06 -485.26501 0 1261500 -485.26501 -485.26501 -8.5432291e-09 8.3112621e-09 -2.3218128e-08 -1.0722822e-08 -485.26501 0 1261600 -485.26501 -485.26501 4.6320627e-09 -2.4445858e-09 1.5749368e-08 5.9140587e-10 -485.26501 0 1261685 -485.26501 -485.26501 -2.4108389e-09 3.4461008e-10 1.4028822e-09 -8.9800089e-09 -485.26501 0 Loop time of 19.8852 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.262925522 -485.265011429 -485.265011429 Force two-norm initial, final = 0.960987 7.7745e-12 Force max component initial, final = 0.813882 7.14693e-12 Final line search alpha, max atom move = 1 7.14693e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.903 | 17.903 | 17.903 | 0.0 | 90.03 Neigh | 0.46663 | 0.46663 | 0.46663 | 0.0 | 2.35 Comm | 0.51459 | 0.51459 | 0.51459 | 0.0 | 2.59 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 0.01 Other | | 0.9987 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1261685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261685 -485.38063 -485.38063 -252.64756 647.04327 -192.73965 -1212.2463 -485.38063 0 1261700 -485.38313 -485.38313 -11.00426 -108.11408 274.00417 -198.90287 -485.38313 0 1261800 -485.38361 -485.38361 6.6460863 7.4733627 3.5599038 8.9049925 -485.38361 0 1261900 -485.38364 -485.38364 -0.014754797 -1.5974665 1.2267218 0.32648029 -485.38364 0 1262000 -485.38364 -485.38364 -0.20793666 0.20452302 -0.86249431 0.034161297 -485.38364 0 1262100 -485.38364 -485.38364 0.079518595 0.14585687 -0.1361013 0.22880022 -485.38364 0 1262200 -485.38364 -485.38364 0.0051487519 0.050747659 -0.015021975 -0.020279428 -485.38364 0 1262300 -485.38364 -485.38364 -0.00042804963 -0.00077434021 -0.00054987548 4.0066791e-05 -485.38364 0 1262400 -485.38364 -485.38364 -1.6766694e-06 -1.3094556e-05 3.062313e-05 -2.2558582e-05 -485.38364 0 Loop time of 14.1087 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.380631971 -485.383640803 -485.383640803 Force two-norm initial, final = 1.14818 4.06058e-08 Force max component initial, final = 0.964565 2.43647e-08 Final line search alpha, max atom move = 1 2.43647e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.353 | 12.353 | 12.353 | 0.0 | 87.55 Neigh | 0.45433 | 0.45433 | 0.45433 | 0.0 | 3.22 Comm | 0.42923 | 0.42923 | 0.42923 | 0.0 | 3.04 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.13 Other | | 0.8542 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1262400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262400 -485.51307 -485.51307 -285.0887 712.16068 -208.03457 -1359.3922 -485.51307 0 1262500 -485.51684 -485.51684 -1.8484821 -11.999404 37.584296 -31.130338 -485.51684 0 1262600 -485.51688 -485.51688 2.6449663 4.1579992 9.2235165 -5.4466169 -485.51688 0 1262700 -485.51688 -485.51688 0.39437144 0.37123116 0.28916967 0.5227135 -485.51688 0 1262800 -485.51688 -485.51688 -0.006262476 0.068985827 -0.0025081268 -0.085265128 -485.51688 0 1262900 -485.51688 -485.51688 -0.00060319196 -0.00087548338 2.8136535e-05 -0.00096222903 -485.51688 0 1263000 -485.51688 -485.51688 -0.00010235501 -0.00024212231 0.00037114284 -0.00043608556 -485.51688 0 1263100 -485.51688 -485.51688 -2.9597045e-06 -6.3544777e-07 1.7924389e-06 -1.0036105e-05 -485.51688 0 1263106 -485.51688 -485.51688 -1.6053681e-08 -1.2288347e-07 -1.4050203e-08 8.8772629e-08 -485.51688 0 Loop time of 13.9853 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.513065837 -485.516880215 -485.516880215 Force two-norm initial, final = 1.28122 4.24979e-09 Force max component initial, final = 1.08146 8.51025e-10 Final line search alpha, max atom move = 1 8.51025e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 87.48 Neigh | 0.67204 | 0.67204 | 0.67204 | 0.0 | 4.81 Comm | 0.19645 | 0.19645 | 0.19645 | 0.0 | 1.40 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.01 Other | | 0.8805 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1263106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263106 -485.65276 -485.65276 -280.9684 765.53521 -218.2582 -1390.1822 -485.65276 0 1263200 -485.6569 -485.6569 11.379581 19.686771 10.814615 3.6373584 -485.6569 0 1263300 -485.65692 -485.65692 -2.3391771 0.41355581 -7.9257458 0.49465876 -485.65692 0 1263400 -485.65692 -485.65692 -0.52897914 -2.6550923 -1.1657503 2.2339052 -485.65692 0 1263500 -485.65692 -485.65692 -0.22018974 0.16230807 -0.54388679 -0.2789905 -485.65692 0 1263600 -485.65692 -485.65692 -0.07513069 -0.096658287 -0.01762869 -0.11110509 -485.65692 0 1263700 -485.65692 -485.65692 -0.036276085 -0.040941185 -0.17789805 0.11001098 -485.65692 0 1263800 -485.65692 -485.65692 0.0053928585 0.0037110917 0.022959986 -0.010492503 -485.65692 0 1263900 -485.65692 -485.65692 -1.8901609e-05 7.0626825e-05 -9.9903779e-05 -2.7427872e-05 -485.65692 0 1264000 -485.65692 -485.65692 -4.7087435e-07 -3.8599246e-07 -5.6869917e-07 -4.5793142e-07 -485.65692 0 1264021 -485.65692 -485.65692 -9.1762894e-08 -9.2543698e-08 -7.1198431e-08 -1.1154655e-07 -485.65692 0 Loop time of 17.8922 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.652763163 -485.65691755 -485.65691755 Force two-norm initial, final = 1.32591 1.5299e-10 Force max component initial, final = 1.10574 8.87369e-11 Final line search alpha, max atom move = 1 8.87369e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.131 | 15.131 | 15.131 | 0.0 | 84.57 Neigh | 0.68684 | 0.68684 | 0.68684 | 0.0 | 3.84 Comm | 0.49797 | 0.49797 | 0.49797 | 0.0 | 2.78 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.022259 | 0.022259 | 0.022259 | 0.0 | 0.12 Other | | 1.554 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1264021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264021 -485.78986 -485.78986 -297.1037 732.35314 -233.29326 -1390.371 -485.78986 0 1264100 -485.7939 -485.7939 24.108863 43.817695 9.1552304 19.353664 -485.7939 0 1264200 -485.79395 -485.79395 0.58514107 -1.8977517 2.0517703 1.6014046 -485.79395 0 1264300 -485.79395 -485.79395 0.025823328 -0.10027129 0.25394746 -0.076206182 -485.79395 0 1264400 -485.79395 -485.79395 0.0096768101 0.062947065 0.11547021 -0.14938684 -485.79395 0 1264500 -485.79395 -485.79395 0.00032641181 0.00041352481 9.8807995e-05 0.00046690263 -485.79395 0 1264600 -485.79395 -485.79395 1.7998515e-07 -6.5271068e-07 -1.8318533e-07 1.3758515e-06 -485.79395 0 1264700 -485.79395 -485.79395 2.0736199e-09 5.0293073e-09 -2.3085574e-10 1.4224081e-09 -485.79395 0 1264705 -485.79395 -485.79395 -6.1763044e-08 -2.4844563e-08 -5.4888594e-08 -1.0555598e-07 -485.79395 0 Loop time of 13.4664 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.789860558 -485.793948731 -485.793948731 Force two-norm initial, final = 1.31342 9.75761e-11 Force max component initial, final = 1.10568 8.39559e-11 Final line search alpha, max atom move = 1 8.39559e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.999 | 11.999 | 11.999 | 0.0 | 89.11 Neigh | 0.396 | 0.396 | 0.396 | 0.0 | 2.94 Comm | 0.39418 | 0.39418 | 0.39418 | 0.0 | 2.93 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.01 Other | | 0.6751 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 61 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 : 1264705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264705 -485.91333 -485.91333 -278.97455 659.63631 -244.15115 -1252.4088 -485.91333 0 1264800 -485.91665 -485.91665 43.782336 -16.498414 87.626172 60.219249 -485.91665 0 1264900 -485.91667 -485.91667 -1.6816636 -5.9614481 0.048828613 0.86762879 -485.91667 0 1265000 -485.91668 -485.91668 -1.2323512 0.42460624 -4.1079137 -0.013746328 -485.91668 0 1265100 -485.91668 -485.91668 0.010911547 0.019107223 -0.033621269 0.047248686 -485.91668 0 1265200 -485.91668 -485.91668 0.0066785796 0.0064909457 0.016331857 -0.0027870641 -485.91668 0 1265213 -485.91668 -485.91668 -0.00076488364 -0.0010247271 0.0014278327 -0.0026977566 -485.91668 0 Loop time of 10.3338 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.913327509 -485.916676317 -485.916676317 Force two-norm initial, final = 1.18672 4.90046e-06 Force max component initial, final = 0.995778 2.14528e-06 Final line search alpha, max atom move = 1 2.14528e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9017 | 8.9017 | 8.9017 | 0.0 | 86.14 Neigh | 0.65256 | 0.65256 | 0.65256 | 0.0 | 6.31 Comm | 0.30079 | 0.30079 | 0.30079 | 0.0 | 2.91 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.4774 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1265213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265213 -486.01097 -486.01097 -221.20781 518.39646 -210.57543 -971.44446 -486.01097 0 1265300 -486.01305 -486.01305 28.830746 41.900091 57.220755 -12.62861 -486.01305 0 1265400 -486.01306 -486.01306 -3.2929889 0.042147272 -4.2171411 -5.703973 -486.01306 0 1265500 -486.01307 -486.01307 -0.80401629 4.2086681 -3.4649359 -3.155781 -486.01307 0 1265600 -486.01307 -486.01307 -0.64290782 -1.8377735 -0.44483647 0.35388646 -486.01307 0 1265700 -486.01307 -486.01307 0.0032424096 0.0078310854 0.0089949123 -0.007098769 -486.01307 0 1265800 -486.01307 -486.01307 -0.00017658738 0.00017625809 -3.012145e-05 -0.00067589879 -486.01307 0 1265900 -486.01307 -486.01307 -0.00012408723 -0.0001086635 -8.3214042e-05 -0.00018038414 -486.01307 0 1266000 -486.01307 -486.01307 2.1522435e-07 7.0988005e-08 3.816506e-07 1.9303444e-07 -486.01307 0 1266036 -486.01307 -486.01307 -1.2071341e-08 2.8831491e-09 -1.6189069e-08 -2.2908103e-08 -486.01307 0 Loop time of 16.2099 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.010972449 -486.013066301 -486.013066301 Force two-norm initial, final = 0.926957 2.44883e-11 Force max component initial, final = 0.772252 1.82129e-11 Final line search alpha, max atom move = 1 1.82129e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.295 | 14.295 | 14.295 | 0.0 | 88.19 Neigh | 0.66297 | 0.66297 | 0.66297 | 0.0 | 4.09 Comm | 0.32417 | 0.32417 | 0.32417 | 0.0 | 2.00 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.14 Other | | 0.9046 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1266036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266036 -486.07146 -486.07146 -125.89852 364.60483 -165.95304 -576.34736 -486.07146 0 1266100 -486.07224 -486.07224 -10.09495 -13.997065 -13.711814 -2.5759702 -486.07224 0 1266200 -486.07226 -486.07226 2.0478007 6.6885325 -0.3903588 -0.15477173 -486.07226 0 1266300 -486.07226 -486.07226 -0.76505169 -0.50414758 0.11884233 -1.9098498 -486.07226 0 1266400 -486.07226 -486.07226 -0.0096967906 0.55330609 0.11745221 -0.69984867 -486.07226 0 1266500 -486.07226 -486.07226 -0.00018371645 -0.00011321852 -8.602885e-05 -0.00035190197 -486.07226 0 1266600 -486.07226 -486.07226 -1.363182e-06 -1.7958851e-05 1.2528185e-05 1.3411198e-06 -486.07226 0 1266700 -486.07226 -486.07226 1.1210111e-07 1.716183e-06 -1.2529006e-06 -1.2697899e-07 -486.07226 0 1266736 -486.07226 -486.07226 1.515293e-08 2.3062178e-08 6.2254348e-09 1.6171177e-08 -486.07226 0 Loop time of 13.8449 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.071458783 -486.07226177 -486.07226177 Force two-norm initial, final = 0.580098 3.26711e-11 Force max component initial, final = 0.458105 1.83263e-11 Final line search alpha, max atom move = 1 1.83263e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.135 | 12.135 | 12.135 | 0.0 | 87.65 Neigh | 0.52756 | 0.52756 | 0.52756 | 0.0 | 3.81 Comm | 0.21142 | 0.21142 | 0.21142 | 0.0 | 1.53 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 0.9693 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1266736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266736 -486.08646 -486.08646 -34.641057 139.90042 -102.72415 -141.09944 -486.08646 0 1266800 -486.08654 -486.08654 3.8882785 10.630005 9.9060142 -8.8711842 -486.08654 0 1266900 -486.08655 -486.08655 -0.87400371 -0.69351485 -0.99255257 -0.93594371 -486.08655 0 1267000 -486.08655 -486.08655 -0.015372017 1.6769804 0.10573106 -1.8288275 -486.08655 0 1267100 -486.08655 -486.08655 -1.5430203e-05 0.00059574135 -0.0010369658 0.00039493381 -486.08655 0 1267200 -486.08655 -486.08655 -1.9101663e-06 -1.4946994e-05 4.0974974e-05 -3.1758479e-05 -486.08655 0 1267300 -486.08655 -486.08655 6.0335894e-10 5.3033375e-08 -4.0980854e-08 -1.0242444e-08 -486.08655 0 1267380 -486.08655 -486.08655 -7.7392705e-09 -3.482649e-09 -1.0696617e-08 -9.0385453e-09 -486.08655 0 Loop time of 12.8446 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.086464023 -486.08655147 -486.08655147 Force two-norm initial, final = 0.185153 1.3008e-11 Force max component initial, final = 0.112143 8.50172e-12 Final line search alpha, max atom move = 1 8.50172e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 85.69 Neigh | 0.52555 | 0.52555 | 0.52555 | 0.0 | 4.09 Comm | 0.44207 | 0.44207 | 0.44207 | 0.0 | 3.44 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.01 Other | | 0.8686 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1267380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267380 -486.05287 -486.05287 76.515888 -74.057298 -30.047266 333.65223 -486.05287 0 1267400 -486.05311 -486.05311 -34.637665 -10.904969 -40.228958 -52.779069 -486.05311 0 1267500 -486.05315 -486.05315 2.5642811 5.8170026 0.88474884 0.99109196 -486.05315 0 1267600 -486.05315 -486.05315 0.34367278 0.036202118 1.1914261 -0.19660991 -486.05315 0 1267700 -486.05315 -486.05315 0.072232613 0.082629863 0.060480947 0.073587028 -486.05315 0 1267800 -486.05315 -486.05315 -0.001263545 0.00014834279 -0.0012629704 -0.0026760072 -486.05315 0 1267900 -486.05315 -486.05315 -8.5661313e-06 -6.5742041e-05 -0.0001100815 0.00015012515 -486.05315 0 1267929 -486.05315 -486.05315 6.1506462e-06 0.00016826951 -0.0001108482 -3.8969366e-05 -486.05315 0 Loop time of 10.6179 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.052866529 -486.05315133 -486.05315133 Force two-norm initial, final = 0.289717 1.81656e-07 Force max component initial, final = 0.265176 1.33747e-07 Final line search alpha, max atom move = 1 1.33747e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5099 | 9.5099 | 9.5099 | 0.0 | 89.56 Neigh | 0.20609 | 0.20609 | 0.20609 | 0.0 | 1.94 Comm | 0.29009 | 0.29009 | 0.29009 | 0.0 | 2.73 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.6103 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1267929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267929 -485.97406 -485.97406 170.22747 -289.04635 14.633781 785.09499 -485.97406 0 1268000 -485.97541 -485.97541 7.3135023 10.883821 0.48611019 10.570576 -485.97541 0 1268100 -485.97543 -485.97543 3.4040104 5.5509694 7.7784688 -3.1174069 -485.97543 0 1268200 -485.97543 -485.97543 -0.06902093 -0.11404728 -0.17560861 0.082593099 -485.97543 0 1268300 -485.97543 -485.97543 7.0962377e-05 -0.006218555 -0.0079125999 0.014344042 -485.97543 0 1268400 -485.97543 -485.97543 -2.4836652e-07 1.5943142e-05 -1.5470879e-05 -1.2173631e-06 -485.97543 0 1268500 -485.97543 -485.97543 -1.7015064e-07 -3.5230346e-07 -2.7921171e-07 1.2106324e-07 -485.97543 0 1268561 -485.97543 -485.97543 1.1782764e-07 1.1931418e-07 3.0801328e-08 2.0336743e-07 -485.97543 0 Loop time of 12.2683 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.974058524 -485.975426171 -485.975426171 Force two-norm initial, final = 0.69888 1.90261e-10 Force max component initial, final = 0.623995 1.61621e-10 Final line search alpha, max atom move = 1 1.61621e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 88.84 Neigh | 0.29163 | 0.29163 | 0.29163 | 0.0 | 2.38 Comm | 0.36688 | 0.36688 | 0.36688 | 0.0 | 2.99 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.7084 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1268561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268561 -485.85848 -485.85848 257.71162 -481.49837 67.931449 1186.7018 -485.85848 0 1268600 -485.86126 -485.86126 -48.598005 24.244861 -166.11347 -3.925407 -485.86126 0 1268700 -485.86142 -485.86142 -11.200006 -3.7374945 -19.293454 -10.569069 -485.86142 0 1268800 -485.86142 -485.86142 1.113683 0.65765848 0.89122312 1.7921675 -485.86142 0 1268900 -485.86142 -485.86142 -0.32229502 -0.26607704 -0.20353792 -0.49727011 -485.86142 0 1269000 -485.86142 -485.86142 -0.068197005 -0.060603191 -0.11679423 -0.027193594 -485.86142 0 1269100 -485.86142 -485.86142 0.0051692813 0.016424883 -0.062107226 0.061190187 -485.86142 0 1269200 -485.86142 -485.86142 -0.0052349276 -0.026700138 -0.0051138543 0.016109209 -485.86142 0 1269300 -485.86142 -485.86142 -4.0285699e-05 -5.310344e-05 5.5195601e-05 -0.00012294926 -485.86142 0 1269400 -485.86142 -485.86142 -5.3111039e-08 -1.6473542e-08 5.0075351e-08 -1.9293492e-07 -485.86142 0 1269500 -485.86142 -485.86142 3.4888848e-09 -1.6793342e-08 3.4036609e-08 -6.7766118e-09 -485.86142 0 1269535 -485.86142 -485.86142 9.7190023e-09 1.6722719e-08 1.3799427e-08 -1.3651392e-09 -485.86142 0 Loop time of 19.2367 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.858476376 -485.861422021 -485.861422021 Force two-norm initial, final = 1.06715 1.77755e-11 Force max component initial, final = 0.943287 1.32975e-11 Final line search alpha, max atom move = 1 1.32975e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.923 | 16.923 | 16.923 | 0.0 | 87.97 Neigh | 0.77883 | 0.77883 | 0.77883 | 0.0 | 4.05 Comm | 0.38318 | 0.38318 | 0.38318 | 0.0 | 1.99 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.042872 | 0.042872 | 0.042872 | 0.0 | 0.22 Other | | 1.108 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1269535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269535 -485.71797 -485.71797 302.4382 -655.32234 120.60559 1442.0313 -485.71797 0 1269600 -485.7222 -485.7222 23.945022 60.777335 4.5443985 6.5133312 -485.7222 0 1269700 -485.72229 -485.72229 2.1780948 8.1602712 -3.3771484 1.7511615 -485.72229 0 1269800 -485.7223 -485.7223 -0.83356427 -1.1689071 -3.0455212 1.7137355 -485.7223 0 1269900 -485.7223 -485.7223 0.63055307 0.12494879 1.5114786 0.25523184 -485.7223 0 1270000 -485.7223 -485.7223 -0.42187383 -0.26667986 -0.6596088 -0.33933284 -485.7223 0 1270100 -485.7223 -485.7223 -0.044232711 -0.040364891 -0.044664554 -0.047668689 -485.7223 0 1270200 -485.7223 -485.7223 0.0120452 0.016761738 0.017424774 0.0019490878 -485.7223 0 1270300 -485.7223 -485.7223 -0.0029149261 -0.0098338048 -0.012684823 0.013773849 -485.7223 0 1270400 -485.7223 -485.7223 -3.4797416e-06 -3.0315909e-06 -3.0180351e-06 -4.3895987e-06 -485.7223 0 1270500 -485.7223 -485.7223 2.5246066e-09 -2.2664722e-08 -2.3336526e-09 3.2572194e-08 -485.7223 0 1270574 -485.7223 -485.7223 2.6361417e-09 1.7483241e-08 -4.5990771e-10 -9.1149082e-09 -485.7223 0 Loop time of 20.356 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.717969323 -485.722296177 -485.722296177 Force two-norm initial, final = 1.3206 1.61914e-11 Force max component initial, final = 1.14642 1.39056e-11 Final line search alpha, max atom move = 1 1.39056e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.014 | 18.014 | 18.014 | 0.0 | 88.49 Neigh | 0.59019 | 0.59019 | 0.59019 | 0.0 | 2.90 Comm | 0.52149 | 0.52149 | 0.52149 | 0.0 | 2.56 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.022736 | 0.022736 | 0.022736 | 0.0 | 0.11 Other | | 1.207 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1270574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270574 -485.56508 -485.56508 309.12489 -782.73116 136.7272 1573.3786 -485.56508 0 1270600 -485.56977 -485.56977 -228.68101 -333.25719 -284.55736 -68.228483 -485.56977 0 1270700 -485.57016 -485.57016 -20.717436 -19.673743 -9.5192562 -32.959307 -485.57016 0 1270800 -485.57016 -485.57016 -0.030267037 -2.143398 5.6143844 -3.5617875 -485.57016 0 1270900 -485.57016 -485.57016 2.1578728 4.8969772 0.60294766 0.97369346 -485.57016 0 1271000 -485.57016 -485.57016 0.14134941 0.12158581 0.093004078 0.20945835 -485.57016 0 1271100 -485.57016 -485.57016 -0.004877082 -0.0042382174 -0.011341708 0.00094867961 -485.57016 0 1271200 -485.57016 -485.57016 4.2208922e-06 0.00027173231 -3.8571041e-06 -0.00025521253 -485.57016 0 1271300 -485.57016 -485.57016 1.0920015e-05 1.0828074e-05 1.1149202e-05 1.0782768e-05 -485.57016 0 1271400 -485.57016 -485.57016 3.1511808e-08 6.8982954e-08 1.2802765e-08 1.2749706e-08 -485.57016 0 1271451 -485.57016 -485.57016 -3.195608e-09 -1.7765594e-09 -2.4536492e-09 -5.3566154e-09 -485.57016 0 Loop time of 17.3676 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.565075621 -485.570164642 -485.570164642 Force two-norm initial, final = 1.46403 1.15994e-11 Force max component initial, final = 1.25108 4.25857e-12 Final line search alpha, max atom move = 1 4.25857e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 88.69 Neigh | 0.70145 | 0.70145 | 0.70145 | 0.0 | 4.04 Comm | 0.3258 | 0.3258 | 0.3258 | 0.0 | 1.88 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 0.935 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1271451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271451 -485.65758 -485.65758 -175.29013 11.019714 347.2032 -884.09329 -485.65758 0 1271500 -485.6591 -485.6591 -23.024645 20.425937 -55.191234 -34.308636 -485.6591 0 1271600 -485.65921 -485.65921 1.3101224 6.8943991 2.9299809 -5.8940127 -485.65921 0 1271700 -485.65921 -485.65921 1.3165072 2.0781392 1.5655379 0.30584443 -485.65921 0 1271800 -485.65921 -485.65921 -0.486948 -0.68753407 -1.0555477 0.28223772 -485.65921 0 1271900 -485.65921 -485.65921 0.14697281 0.14110604 0.26730062 0.032511774 -485.65921 0 1272000 -485.65921 -485.65921 2.8277966e-06 -1.4650206e-05 0.0005545381 -0.0005314045 -485.65921 0 1272100 -485.65921 -485.65921 -7.0290941e-05 7.3171232e-06 -3.5320697e-05 -0.00018286925 -485.65921 0 1272200 -485.65921 -485.65921 1.3261356e-05 1.077816e-05 1.0282624e-05 1.8723282e-05 -485.65921 0 1272260 -485.65921 -485.65921 -1.8363397e-08 -3.2055396e-08 -2.2183244e-08 -8.5155147e-10 -485.65921 0 Loop time of 16.2875 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.657575767 -485.659214563 -485.659214563 Force two-norm initial, final = 0.790705 3.25073e-11 Force max component initial, final = 0.703127 2.54913e-11 Final line search alpha, max atom move = 1 2.54913e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 87.71 Neigh | 0.82782 | 0.82782 | 0.82782 | 0.0 | 5.08 Comm | 0.28215 | 0.28215 | 0.28215 | 0.0 | 1.73 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.01 Other | | 0.8896 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 108 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 : 1272260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272260 -485.50998 -485.50998 294.08625 -808.82281 197.86109 1493.2205 -485.50998 0 1272300 -485.51441 -485.51441 -27.473135 -29.393514 -44.59032 -8.4355714 -485.51441 0 1272400 -485.51459 -485.51459 0.40317088 5.9879267 13.341027 -18.119441 -485.51459 0 1272500 -485.5146 -485.5146 5.0401576 5.310607 10.475444 -0.66557873 -485.5146 0 1272600 -485.5146 -485.5146 -0.00079838532 -0.28884546 0.0056371727 0.28081313 -485.5146 0 1272700 -485.5146 -485.5146 -0.013400782 -0.010352617 -0.011328612 -0.018521115 -485.5146 0 1272800 -485.5146 -485.5146 -6.4579212e-06 -6.8348423e-05 5.6463677e-05 -7.4890175e-06 -485.5146 0 1272804 -485.5146 -485.5146 -9.2175863e-07 -6.3383208e-05 5.1850033e-05 8.7678985e-06 -485.5146 0 Loop time of 11.3161 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 = -485.509976903 -485.514599502 -485.514599502 Force two-norm initial, final = 1.41764 6.86927e-08 Force max component initial, final = 1.18743 5.0428e-08 Final line search alpha, max atom move = 1 5.0428e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.116 | 9.116 | 9.116 | 0.0 | 80.56 Neigh | 0.89025 | 0.89025 | 0.89025 | 0.0 | 7.87 Comm | 0.51904 | 0.51904 | 0.51904 | 0.0 | 4.59 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.19 Other | | 0.7689 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272804 -485.37088 -485.37088 289.3968 -779.30313 195.63652 1451.857 -485.37088 0 1272900 -485.37511 -485.37511 -5.8332964 27.738695 -44.317477 -0.92110723 -485.37511 0 1273000 -485.37512 -485.37512 3.4773228 4.8382145 6.0902121 -0.49645834 -485.37512 0 1273100 -485.37512 -485.37512 0.023788074 -0.0078561444 -0.0063005031 0.085520871 -485.37512 0 1273146 -485.37512 -485.37512 0.0043016621 -0.003215135 0.0032008234 0.012919298 -485.37512 0 Loop time of 6.93441 on 1 procs for 342 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.37087781 -485.375116752 -485.375116752 Force two-norm initial, final = 1.3756 2.75683e-05 Force max component initial, final = 1.15477 1.02742e-05 Final line search alpha, max atom move = 1 1.02742e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8471 | 5.8471 | 5.8471 | 0.0 | 84.32 Neigh | 0.31701 | 0.31701 | 0.31701 | 0.0 | 4.57 Comm | 0.2718 | 0.2718 | 0.2718 | 0.0 | 3.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.021086 | 0.021086 | 0.021086 | 0.0 | 0.30 Other | | 0.4772 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1273146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273146 -485.24551 -485.24551 265.88624 -707.80483 171.04105 1334.4225 -485.24551 0 1273200 -485.2489 -485.2489 9.3645885 22.7624 -20.020696 25.352061 -485.2489 0 1273300 -485.24897 -485.24897 -0.39435934 1.4593435 -1.5103385 -1.1320831 -485.24897 0 1273400 -485.24897 -485.24897 -0.58004457 -0.8408631 -0.66062091 -0.2386497 -485.24897 0 1273500 -485.24897 -485.24897 -0.032306298 -0.021454392 -0.035567801 -0.0398967 -485.24897 0 1273600 -485.24897 -485.24897 0.0023511835 -0.041393996 0.024272172 0.024175374 -485.24897 0 1273700 -485.24897 -485.24897 -5.042299e-05 -6.5890597e-05 -0.00026257092 0.00017719255 -485.24897 0 1273800 -485.24897 -485.24897 -0.00013241298 2.1106575e-05 -0.00052230841 0.00010396289 -485.24897 0 1273863 -485.24897 -485.24897 -1.9829854e-07 -3.3053998e-06 2.9862383e-06 -2.7573409e-07 -485.24897 0 Loop time of 14.0658 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.245505614 -485.248971487 -485.248971487 Force two-norm initial, final = 1.2592 7.18592e-09 Force max component initial, final = 1.06157 2.63061e-09 Final line search alpha, max atom move = 1 2.63061e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.446 | 12.446 | 12.446 | 0.0 | 88.48 Neigh | 0.40992 | 0.40992 | 0.40992 | 0.0 | 2.91 Comm | 0.25619 | 0.25619 | 0.25619 | 0.0 | 1.82 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.01 Other | | 0.9522 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1273863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273863 -485.14002 -485.14002 219.22655 -592.12697 120.592 1129.2146 -485.14002 0 1273900 -485.14235 -485.14235 20.095586 88.708444 37.957678 -66.379364 -485.14235 0 1274000 -485.14248 -485.14248 2.2319593 -1.553476 16.772174 -8.5228205 -485.14248 0 1274100 -485.14249 -485.14249 -0.10768131 0.12463619 -0.54713601 0.099455882 -485.14249 0 1274200 -485.14249 -485.14249 -0.12556562 -0.20590262 0.060459184 -0.23125342 -485.14249 0 1274300 -485.14249 -485.14249 0.084987762 -0.063160874 -0.094493593 0.41261775 -485.14249 0 1274400 -485.14249 -485.14249 0.001666119 0.0040037688 -0.0029820131 0.0039766013 -485.14249 0 1274416 -485.14249 -485.14249 0.00015361932 0.00079224409 -0.00031996704 -1.14191e-05 -485.14249 0 Loop time of 11.2693 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 = -485.140015828 -485.142486742 -485.142486742 Force two-norm initial, final = 1.06104 1.30899e-06 Force max component initial, final = 0.898484 6.30581e-07 Final line search alpha, max atom move = 1 6.30581e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5388 | 9.5388 | 9.5388 | 0.0 | 84.64 Neigh | 0.63301 | 0.63301 | 0.63301 | 0.0 | 5.62 Comm | 0.25208 | 0.25208 | 0.25208 | 0.0 | 2.24 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.844 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1274416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274416 -485.05883 -485.05883 189.74321 -438.43253 109.04126 898.6209 -485.05883 0 1274500 -485.06032 -485.06032 -5.5446194 -8.992635 0.38650004 -8.0277234 -485.06032 0 1274600 -485.06034 -485.06034 -3.7490159 -4.386493 -3.1421527 -3.7184021 -485.06034 0 1274700 -485.06034 -485.06034 -1.1676571 -0.71669483 -1.2507665 -1.5355099 -485.06034 0 1274800 -485.06034 -485.06034 -0.048585542 -0.04251601 0.027162742 -0.13040336 -485.06034 0 1274900 -485.06034 -485.06034 0.040641279 0.031463486 0.05659426 0.033866089 -485.06034 0 1274962 -485.06034 -485.06034 0.045396554 0.057900277 0.08825838 -0.0099689954 -485.06034 0 Loop time of 10.8907 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.058833892 -485.060338716 -485.060338716 Force two-norm initial, final = 0.832704 8.46603e-05 Force max component initial, final = 0.715122 7.02407e-05 Final line search alpha, max atom move = 1 7.02407e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.461 | 9.461 | 9.461 | 0.0 | 86.87 Neigh | 0.33201 | 0.33201 | 0.33201 | 0.0 | 3.05 Comm | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.87 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.01 Other | | 0.8925 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1274962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274962 -485.00459 -485.00459 138.13204 -287.76846 73.0936 629.07099 -485.00459 0 1275000 -485.00525 -485.00525 4.4722642 3.207967 12.229276 -2.0204502 -485.00525 0 1275100 -485.00529 -485.00529 -0.56342556 -3.4894717 2.2769611 -0.47776613 -485.00529 0 1275200 -485.00529 -485.00529 -0.032211225 -0.036676632 -0.13738413 0.077427086 -485.00529 0 1275300 -485.00529 -485.00529 -0.019828084 0.0094059642 -0.029947217 -0.038942999 -485.00529 0 1275336 -485.00529 -485.00529 -0.0011748545 -0.0013148039 -0.0012423557 -0.00096740401 -485.00529 0 Loop time of 7.52643 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.004585349 -485.005285716 -485.005285716 Force two-norm initial, final = 0.574835 2.04637e-06 Force max component initial, final = 0.500683 1.04665e-06 Final line search alpha, max atom move = 1 1.04665e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.539 | 6.539 | 6.539 | 0.0 | 86.88 Neigh | 0.39908 | 0.39908 | 0.39908 | 0.0 | 5.30 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 2.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.01 Other | | 0.4184 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1275336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275336 -484.97889 -484.97889 58.236299 -148.38228 36.508893 286.58228 -484.97889 0 1275400 -484.97906 -484.97906 -2.8528246 -12.291466 0.1972361 3.5357561 -484.97906 0 1275500 -484.97906 -484.97906 -0.31280004 0.20887432 0.12416176 -1.2714362 -484.97906 0 1275600 -484.97906 -484.97906 0.021373931 -0.081224003 0.070457925 0.074887871 -484.97906 0 1275700 -484.97906 -484.97906 0.00080770861 -0.00021498998 0.0036072579 -0.00096914209 -484.97906 0 1275743 -484.97906 -484.97906 -6.9568587e-05 0.0017524649 0.0021970699 -0.0041582406 -484.97906 0 Loop time of 7.99164 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.978894487 -484.979064269 -484.979064269 Force two-norm initial, final = 0.269278 5.15062e-06 Force max component initial, final = 0.228115 3.30982e-06 Final line search alpha, max atom move = 1 3.30982e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.23 | 7.23 | 7.23 | 0.0 | 90.47 Neigh | 0.14604 | 0.14604 | 0.14604 | 0.0 | 1.83 Comm | 0.24612 | 0.24612 | 0.24612 | 0.0 | 3.08 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.01 Other | | 0.3684 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275743 -484.98268 -484.98268 8.5923665 44.618076 -2.5549326 -16.286044 -484.98268 0 1275800 -484.9827 -484.9827 -0.72453582 0.050578666 -1.7730946 -0.45109152 -484.9827 0 1275900 -484.9827 -484.9827 -0.34046345 0.41053547 -0.92052671 -0.51139909 -484.9827 0 1276000 -484.9827 -484.9827 -0.055900533 -0.16558499 -0.060413004 0.058296391 -484.9827 0 1276100 -484.9827 -484.9827 -0.011110326 -0.0014719394 -0.057464472 0.025605433 -484.9827 0 1276200 -484.9827 -484.9827 0.00050161034 -0.00036236307 0.0005616236 0.0013055705 -484.9827 0 1276300 -484.9827 -484.9827 4.8157786e-05 9.4311556e-05 9.0059627e-05 -3.9897825e-05 -484.9827 0 1276400 -484.9827 -484.9827 -1.2704067e-06 8.5661807e-07 -1.0250887e-07 -4.5653292e-06 -484.9827 0 1276417 -484.9827 -484.9827 2.3524413e-07 -1.3714224e-06 5.1007657e-06 -3.0236109e-06 -484.9827 0 Loop time of 12.9808 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.982683102 -484.982697128 -484.982697128 Force two-norm initial, final = 0.0447154 5.34721e-09 Force max component initial, final = 0.0355169 4.06035e-09 Final line search alpha, max atom move = 1 4.06035e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 89.81 Neigh | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.86 Comm | 0.40072 | 0.40072 | 0.40072 | 0.0 | 3.09 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.8081 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1276417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276417 -485.01562 -485.01562 -67.646891 189.28835 -47.68806 -344.54096 -485.01562 0 1276500 -485.01586 -485.01586 -12.490244 -29.835007 -15.313698 7.6779739 -485.01586 0 1276600 -485.01587 -485.01587 0.52693868 -0.70137163 3.8086442 -1.5264565 -485.01587 0 1276700 -485.01587 -485.01587 -1.5009524 -1.3400297 -1.2978809 -1.8649465 -485.01587 0 1276800 -485.01587 -485.01587 0.014470228 0.078177216 -0.027426101 -0.0073404303 -485.01587 0 1276874 -485.01587 -485.01587 -0.067088356 -0.038087923 -0.10289323 -0.060283912 -485.01587 0 Loop time of 9.58736 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.015618925 -485.015868918 -485.015868918 Force two-norm initial, final = 0.328552 0.000100074 Force max component initial, final = 0.274262 8.19034e-05 Final line search alpha, max atom move = 1 8.19034e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0862 | 8.0862 | 8.0862 | 0.0 | 84.34 Neigh | 0.71093 | 0.71093 | 0.71093 | 0.0 | 7.42 Comm | 0.22527 | 0.22527 | 0.22527 | 0.0 | 2.35 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.5638 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276874 -485.07664 -485.07664 -120.10338 353.40526 -86.674145 -627.04125 -485.07664 0 1276900 -485.07737 -485.07737 -8.874201 -20.758385 29.007369 -34.871587 -485.07737 0 1277000 -485.07745 -485.07745 12.53929 30.889912 -3.1505118 9.8784698 -485.07745 0 1277100 -485.07746 -485.07746 -2.3695367 4.87845 -4.6941658 -7.2928944 -485.07746 0 1277200 -485.07746 -485.07746 -0.66257601 -0.91692671 -1.2645666 0.19376524 -485.07746 0 1277300 -485.07746 -485.07746 0.0052716778 -0.032200605 0.078198557 -0.030182919 -485.07746 0 1277386 -485.07746 -485.07746 0.011972087 0.018935894 0.0035330094 0.013447357 -485.07746 0 Loop time of 10.2291 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.07664394 -485.077456775 -485.077456775 Force two-norm initial, final = 0.600728 1.90258e-05 Force max component initial, final = 0.499114 1.50698e-05 Final line search alpha, max atom move = 1 1.50698e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9275 | 8.9275 | 8.9275 | 0.0 | 87.28 Neigh | 0.45283 | 0.45283 | 0.45283 | 0.0 | 4.43 Comm | 0.23314 | 0.23314 | 0.23314 | 0.0 | 2.28 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.01 Other | | 0.6143 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1277386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277386 -485.16375 -485.16375 -187.23683 477.9535 -122.74053 -916.92347 -485.16375 0 1277400 -485.16509 -485.16509 123.73186 133.77957 89.354041 148.06197 -485.16509 0 1277500 -485.1654 -485.1654 2.3995861 2.1469708 0.51441398 4.5373734 -485.1654 0 1277600 -485.16541 -485.16541 -0.92810013 0.87348496 -3.7778734 0.12008806 -485.16541 0 1277700 -485.16541 -485.16541 0.12413165 -0.24047041 0.35372986 0.25913551 -485.16541 0 1277800 -485.16541 -485.16541 -0.0034332292 -0.0040721578 0.015337073 -0.021564603 -485.16541 0 1277900 -485.16541 -485.16541 -0.0018641189 -0.00012463095 -0.0038265109 -0.001641215 -485.16541 0 1277950 -485.16541 -485.16541 -2.2716153e-05 -0.00012295816 -0.00020129154 0.00025610125 -485.16541 0 Loop time of 11.4794 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.163747236 -485.165411472 -485.165411472 Force two-norm initial, final = 0.861855 5.32842e-07 Force max component initial, final = 0.729788 2.03849e-07 Final line search alpha, max atom move = 1 2.03849e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.893 | 9.893 | 9.893 | 0.0 | 86.18 Neigh | 0.59672 | 0.59672 | 0.59672 | 0.0 | 5.20 Comm | 0.23487 | 0.23487 | 0.23487 | 0.0 | 2.05 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.19 Other | | 0.7329 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1277950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277950 -485.27373 -485.27373 -233.95215 592.74939 -150.81524 -1143.7906 -485.27373 0 1278000 -485.27626 -485.27626 -64.208804 -90.1625 -59.684892 -42.779021 -485.27626 0 1278100 -485.27636 -485.27636 -1.2480694 -1.0894525 -1.756583 -0.89817274 -485.27636 0 1278200 -485.27636 -485.27636 0.52464273 -0.84582894 1.0571501 1.3626071 -485.27636 0 1278300 -485.27636 -485.27636 -0.0088544657 -0.018784545 -0.021902654 0.014123802 -485.27636 0 1278400 -485.27636 -485.27636 -0.011631754 -0.0074972484 0.040345277 -0.067743289 -485.27636 0 1278454 -485.27636 -485.27636 0.0021592945 0.0027968316 0.00054915688 0.0031318951 -485.27636 0 Loop time of 10.2658 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.273732771 -485.276363988 -485.276363988 Force two-norm initial, final = 1.0738 3.53505e-06 Force max component initial, final = 0.910234 2.49263e-06 Final line search alpha, max atom move = 1 2.49263e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8966 | 8.8966 | 8.8966 | 0.0 | 86.66 Neigh | 0.49187 | 0.49187 | 0.49187 | 0.0 | 4.79 Comm | 0.26257 | 0.26257 | 0.26257 | 0.0 | 2.56 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.6134 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1278454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278454 -485.40203 -485.40203 -274.07767 672.98397 -178.59215 -1316.6248 -485.40203 0 1278500 -485.40545 -485.40545 27.048949 15.71087 -8.3555144 73.791491 -485.40545 0 1278600 -485.4056 -485.4056 1.2658671 1.374952 0.92965613 1.4929933 -485.4056 0 1278700 -485.4056 -485.4056 2.3423643 3.4731872 2.608895 0.94501079 -485.4056 0 1278800 -485.4056 -485.4056 0.53727097 -0.03492604 0.3701986 1.2765403 -485.4056 0 1278900 -485.4056 -485.4056 -0.0083817457 0.0031979858 -0.015916925 -0.012426297 -485.4056 0 1279000 -485.4056 -485.4056 -0.014274506 -0.030129696 -0.0050148188 -0.007679004 -485.4056 0 1279100 -485.4056 -485.4056 -0.0026182223 0.0089970286 -0.010364602 -0.0064870936 -485.4056 0 1279200 -485.4056 -485.4056 1.1755045e-05 0.00043861851 0.00032081578 -0.00072416916 -485.4056 0 1279300 -485.4056 -485.4056 -9.9728928e-08 -5.2069024e-08 -1.1622129e-07 -1.3089647e-07 -485.4056 0 1279400 -485.4056 -485.4056 -3.2023567e-09 3.5522838e-09 -6.6661544e-09 -6.4931996e-09 -485.4056 0 1279500 -485.4056 -485.4056 1.2412161e-08 5.9599447e-09 -7.4294403e-09 3.8705979e-08 -485.4056 0 1279600 -485.4056 -485.4056 2.7426826e-09 2.1074329e-09 -3.2977311e-09 9.4183459e-09 -485.4056 0 1279644 -485.4056 -485.4056 -8.0028713e-09 -1.5649308e-08 -1.0225701e-08 1.8663947e-09 -485.4056 0 Loop time of 23.3215 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.402026695 -485.405598014 -485.405598014 Force two-norm initial, final = 1.23356 1.50667e-11 Force max component initial, final = 1.04761 1.24465e-11 Final line search alpha, max atom move = 1 1.24465e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.85 | 20.85 | 20.85 | 0.0 | 89.40 Neigh | 0.57192 | 0.57192 | 0.57192 | 0.0 | 2.45 Comm | 0.70355 | 0.70355 | 0.70355 | 0.0 | 3.02 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.00 Modify | 0.023045 | 0.023045 | 0.023045 | 0.0 | 0.10 Other | | 1.172 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1279644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279644 -485.54258 -485.54258 -301.32165 725.49474 -194.09582 -1435.3639 -485.54258 0 1279700 -485.54669 -485.54669 -14.094869 -4.0783406 -25.839213 -12.367053 -485.54669 0 1279800 -485.54684 -485.54684 0.053141132 -0.14943492 -4.8232124 5.1320708 -485.54684 0 1279900 -485.54684 -485.54684 0.54248768 -0.60260904 1.8590928 0.37097927 -485.54684 0 1280000 -485.54685 -485.54685 -0.15527165 0.69386054 0.85155933 -2.0112348 -485.54685 0 1280100 -485.54685 -485.54685 -0.0064810604 0.011956576 -0.011598665 -0.019801091 -485.54685 0 1280200 -485.54685 -485.54685 -0.0014571294 -0.0016639525 -0.0012708954 -0.0014365404 -485.54685 0 1280300 -485.54685 -485.54685 -2.3016418e-06 6.3310455e-07 -5.4286174e-06 -2.1094125e-06 -485.54685 0 1280400 -485.54685 -485.54685 9.4452317e-08 5.5318143e-07 1.6455212e-07 -4.343766e-07 -485.54685 0 1280500 -485.54685 -485.54685 3.1457935e-08 5.2415605e-08 -1.6892897e-08 5.8851097e-08 -485.54685 0 1280573 -485.54685 -485.54685 2.6520516e-09 1.3506861e-09 -3.0451912e-09 9.6506598e-09 -485.54685 0 Loop time of 18.4153 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.54258422 -485.546845049 -485.546845049 Force two-norm initial, final = 1.34119 8.62613e-12 Force max component initial, final = 1.14186 7.67842e-12 Final line search alpha, max atom move = 1 7.67842e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.297 | 16.297 | 16.297 | 0.0 | 88.50 Neigh | 0.57926 | 0.57926 | 0.57926 | 0.0 | 3.15 Comm | 0.37703 | 0.37703 | 0.37703 | 0.0 | 2.05 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0020514 | 0.0020514 | 0.0020514 | 0.0 | 0.01 Other | | 1.159 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1280573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280573 -485.68671 -485.68671 -313.40563 737.05497 -205.67581 -1471.596 -485.68671 0 1280600 -485.69073 -485.69073 -3.151949 153.22518 -385.19312 222.51209 -485.69073 0 1280700 -485.69117 -485.69117 -76.203328 -73.28369 -100.36655 -54.959747 -485.69117 0 1280800 -485.69121 -485.69121 -10.71082 0.19478399 -20.091552 -12.235693 -485.69121 0 1280900 -485.69122 -485.69122 0.1653884 0.10153397 0.42029779 -0.025666567 -485.69122 0 1281000 -485.69122 -485.69122 0.073045475 0.079742342 0.088813664 0.050580418 -485.69122 0 1281100 -485.69122 -485.69122 0.0037750425 0.0026274933 0.0056651772 0.0030324568 -485.69122 0 1281200 -485.69122 -485.69122 0.00034394806 0.00057816372 0.00012345775 0.00033022271 -485.69122 0 1281211 -485.69122 -485.69122 2.1177386e-06 -1.3899428e-05 -5.235453e-06 2.5488097e-05 -485.69122 0 Loop time of 13.6979 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.68671063 -485.691215995 -485.691215995 Force two-norm initial, final = 1.37249 8.96376e-08 Force max component initial, final = 1.17045 2.02755e-08 Final line search alpha, max atom move = 1 2.02755e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.065 | 11.065 | 11.065 | 0.0 | 80.78 Neigh | 1.2822 | 1.2822 | 1.2822 | 0.0 | 9.36 Comm | 0.42189 | 0.42189 | 0.42189 | 0.0 | 3.08 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.01 Other | | 0.9273 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281211 -485.82411 -485.82411 -280.09833 720.78681 -198.01879 -1363.063 -485.82411 0 1281300 -485.82815 -485.82815 -17.885584 -87.587236 -17.913458 51.843943 -485.82815 0 1281400 -485.82819 -485.82819 0.0041354858 1.656367 -1.8400056 0.19604512 -485.82819 0 1281500 -485.82819 -485.82819 0.22735237 -0.22967756 1.8250951 -0.91336047 -485.82819 0 1281600 -485.82819 -485.82819 -0.11063643 -0.16525689 0.16732006 -0.33397246 -485.82819 0 1281700 -485.82819 -485.82819 -0.092770756 -0.17595789 -0.088506188 -0.013848192 -485.82819 0 1281729 -485.82819 -485.82819 0.069392349 -0.030494498 0.11974649 0.11892505 -485.82819 0 Loop time of 10.6655 on 1 procs for 518 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 = -485.824111584 -485.828190227 -485.828190227 Force two-norm initial, final = 1.28706 0.00014931 Force max component initial, final = 1.0839 9.52169e-05 Final line search alpha, max atom move = 1 9.52169e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1384 | 9.1384 | 9.1384 | 0.0 | 85.68 Neigh | 0.67292 | 0.67292 | 0.67292 | 0.0 | 6.31 Comm | 0.21179 | 0.21179 | 0.21179 | 0.0 | 1.99 Output | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.19 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.6207 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1281729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281729 -485.94319 -485.94319 -257.3642 584.06246 -191.51283 -1164.6422 -485.94319 0 1281800 -485.94615 -485.94615 -3.2076763 0.82047536 -8.7069247 -1.7365797 -485.94615 0 1281900 -485.94621 -485.94621 0.69461412 1.2948877 1.7044208 -0.91546619 -485.94621 0 1282000 -485.94621 -485.94621 -1.6690591 -2.0184297 -2.1214177 -0.86732981 -485.94621 0 1282100 -485.94621 -485.94621 0.050556891 0.088422625 0.20711549 -0.14386744 -485.94621 0 1282200 -485.94621 -485.94621 -0.026314213 -0.49349939 0.2195531 0.19500365 -485.94621 0 1282259 -485.94621 -485.94621 -0.041069319 -0.056802596 -0.013612609 -0.052792751 -485.94621 0 Loop time of 10.755 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.943186966 -485.946212782 -485.946212782 Force two-norm initial, final = 1.09185 6.27589e-05 Force max component initial, final = 0.925946 4.51418e-05 Final line search alpha, max atom move = 1 4.51418e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2876 | 9.2876 | 9.2876 | 0.0 | 86.36 Neigh | 0.60828 | 0.60828 | 0.60828 | 0.0 | 5.66 Comm | 0.24752 | 0.24752 | 0.24752 | 0.0 | 2.30 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.017543 | 0.017543 | 0.017543 | 0.0 | 0.16 Other | | 0.5939 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1282259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282259 -486.0316 -486.0316 -210.86283 420.03046 -166.19601 -886.42296 -486.0316 0 1282300 -486.0332 -486.0332 19.419155 41.534155 -0.59891307 17.322223 -486.0332 0 1282400 -486.03332 -486.03332 2.2354878 1.2086896 2.3865207 3.1112532 -486.03332 0 1282500 -486.03332 -486.03332 0.32666172 0.63796345 0.16917852 0.1728432 -486.03332 0 1282600 -486.03332 -486.03332 0.29429491 0.27650339 0.6565601 -0.050178749 -486.03332 0 1282700 -486.03332 -486.03332 0.046021415 -0.092219277 -0.3582741 0.58855762 -486.03332 0 1282800 -486.03332 -486.03332 0.0016141828 0.0022198556 -0.0040058993 0.0066285922 -486.03332 0 1282900 -486.03332 -486.03332 0.00024133977 0.0015499026 -0.00031736512 -0.00050851816 -486.03332 0 1283000 -486.03332 -486.03332 8.1350067e-06 -0.00072464165 0.00051360175 0.00023544491 -486.03332 0 1283100 -486.03332 -486.03332 -4.8707825e-08 -1.3988567e-07 1.3025272e-08 -1.9263074e-08 -486.03332 0 1283139 -486.03332 -486.03332 2.6105876e-08 2.5702241e-08 9.5446762e-09 4.307071e-08 -486.03332 0 Loop time of 17.517 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.031596372 -486.033322861 -486.033322861 Force two-norm initial, final = 0.824048 6.27809e-11 Force max component initial, final = 0.704636 3.42414e-11 Final line search alpha, max atom move = 1 3.42414e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.439 | 15.439 | 15.439 | 0.0 | 88.14 Neigh | 0.4675 | 0.4675 | 0.4675 | 0.0 | 2.67 Comm | 0.40594 | 0.40594 | 0.40594 | 0.0 | 2.32 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 0.01 Other | | 1.202 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1283139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283139 -486.07919 -486.07919 -104.30553 244.79602 -102.05555 -455.65706 -486.07919 0 1283200 -486.07968 -486.07968 19.020636 -9.6885616 36.488531 30.26194 -486.07968 0 1283300 -486.0797 -486.0797 4.7983215 8.1475554 0.77439505 5.4730141 -486.0797 0 1283400 -486.0797 -486.0797 0.098191441 0.042513867 -0.49124185 0.74330231 -486.0797 0 1283500 -486.0797 -486.0797 -0.00025668655 -0.0044374664 0.0053756742 -0.0017082674 -486.0797 0 1283600 -486.0797 -486.0797 -0.00063325712 -0.00080720961 -0.0027893419 0.0016967802 -486.0797 0 1283700 -486.0797 -486.0797 -1.3543228e-06 -1.7882298e-06 -2.2085147e-06 -6.6223936e-08 -486.0797 0 1283800 -486.0797 -486.0797 8.5068629e-09 1.2431589e-08 -5.122863e-08 6.4317629e-08 -486.0797 0 1283839 -486.0797 -486.0797 8.7122748e-09 7.4232342e-09 1.554131e-09 1.7159459e-08 -486.0797 0 Loop time of 13.8399 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.079191071 -486.079700409 -486.079700409 Force two-norm initial, final = 0.437823 1.91986e-11 Force max component initial, final = 0.362166 1.36395e-11 Final line search alpha, max atom move = 1 1.36395e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 90.03 Neigh | 0.33806 | 0.33806 | 0.33806 | 0.0 | 2.44 Comm | 0.32428 | 0.32428 | 0.32428 | 0.0 | 2.34 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.7153 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1283839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283839 -486.07934 -486.07934 3.3680535 32.353737 -32.140835 9.8912584 -486.07934 0 1283900 -486.07938 -486.07938 4.3504211 8.5324344 5.6587459 -1.139917 -486.07938 0 1284000 -486.07938 -486.07938 1.5929254 0.48507318 3.7691948 0.52450834 -486.07938 0 1284100 -486.07938 -486.07938 0.17984573 -0.16571693 0.3204803 0.38477381 -486.07938 0 1284200 -486.07938 -486.07938 0.17214892 0.16636504 0.2211817 0.12890002 -486.07938 0 1284242 -486.07938 -486.07938 0.0075453799 0.005185672 0.0083006284 0.0091498394 -486.07938 0 Loop time of 7.9518 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 = -486.079340192 -486.079378506 -486.079378506 Force two-norm initial, final = 0.0517278 2.07596e-05 Force max component initial, final = 0.0257138 7.27203e-06 Final line search alpha, max atom move = 1 7.27203e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1362 | 7.1362 | 7.1362 | 0.0 | 89.74 Neigh | 0.128 | 0.128 | 0.128 | 0.0 | 1.61 Comm | 0.2134 | 0.2134 | 0.2134 | 0.0 | 2.68 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.01 Other | | 0.4731 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1284242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284242 -486.03142 -486.03142 122.09965 -161.26799 43.787242 483.7797 -486.03142 0 1284300 -486.03195 -486.03195 -9.898196 -17.066627 -4.4938219 -8.1341389 -486.03195 0 1284400 -486.03197 -486.03197 0.041299647 -0.52853541 0.17727677 0.47515758 -486.03197 0 1284500 -486.03197 -486.03197 0.060878554 0.11311181 0.2053935 -0.13586965 -486.03197 0 1284578 -486.03197 -486.03197 -0.002005577 -0.014161809 0.0061379791 0.0020070985 -486.03197 0 Loop time of 6.78662 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.03142181 -486.031969377 -486.031969377 Force two-norm initial, final = 0.428525 1.36081e-05 Force max component initial, final = 0.384495 1.12572e-05 Final line search alpha, max atom move = 1 1.12572e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8332 | 5.8332 | 5.8332 | 0.0 | 85.95 Neigh | 0.34544 | 0.34544 | 0.34544 | 0.0 | 5.09 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 3.03 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.01 Other | | 0.4016 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1284578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284578 -485.94107 -485.94107 186.78747 -413.1973 71.475899 902.08381 -485.94107 0 1284600 -485.94271 -485.94271 107.89011 -35.89605 170.3234 189.24297 -485.94271 0 1284700 -485.94287 -485.94287 -3.2216405 1.455303 7.1505853 -18.27081 -485.94287 0 1284800 -485.94287 -485.94287 -3.4337807 -4.2065936 -8.8391695 2.7444209 -485.94287 0 1284900 -485.94287 -485.94287 1.370445 -0.092017221 2.8995005 1.3038517 -485.94287 0 1285000 -485.94287 -485.94287 -0.054802377 0.021608648 -0.74455505 0.55853927 -485.94287 0 1285100 -485.94287 -485.94287 -0.17956335 -0.38452949 -0.077483705 -0.076676864 -485.94287 0 1285200 -485.94287 -485.94287 -0.055935733 -0.022401042 -0.078709131 -0.066697027 -485.94287 0 1285300 -485.94287 -485.94287 -0.0036078908 0.0078932029 -0.01473581 -0.0039810656 -485.94287 0 1285387 -485.94287 -485.94287 9.3256689e-08 3.6082278e-07 4.8294703e-07 -5.6399974e-07 -485.94287 0 Loop time of 16.1659 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 = -485.941074171 -485.942874864 -485.942874864 Force two-norm initial, final = 0.827865 1.10091e-09 Force max component initial, final = 0.717002 4.48232e-10 Final line search alpha, max atom move = 1 4.48232e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.854 | 13.854 | 13.854 | 0.0 | 85.70 Neigh | 0.7755 | 0.7755 | 0.7755 | 0.0 | 4.80 Comm | 0.4913 | 0.4913 | 0.4913 | 0.0 | 3.04 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.01 Other | | 1.043 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1285387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285387 -485.81842 -485.81842 269.70716 -573.60102 123.46107 1259.2614 -485.81842 0 1285400 -485.82113 -485.82113 -57.155661 -76.433866 -119.11462 24.081503 -485.82113 0 1285500 -485.82172 -485.82172 -1.6074233 -1.6943562 0.35421056 -3.4821241 -485.82172 0 1285600 -485.82173 -485.82173 0.66536391 1.7959257 -0.44079307 0.64095914 -485.82173 0 1285700 -485.82173 -485.82173 -0.18887785 -0.32437067 -0.010194849 -0.23206804 -485.82173 0 1285800 -485.82173 -485.82173 -9.9681152e-05 -0.00049906076 4.9762313e-05 0.00015025499 -485.82173 0 1285900 -485.82173 -485.82173 -2.0354572e-07 1.6156104e-06 4.7847839e-06 -7.0110314e-06 -485.82173 0 1286000 -485.82173 -485.82173 5.2639857e-08 9.2138845e-08 2.536012e-08 4.0420605e-08 -485.82173 0 1286100 -485.82173 -485.82173 2.4973279e-10 -2.4841301e-09 2.2634976e-09 9.6983083e-10 -485.82173 0 1286119 -485.82173 -485.82173 -4.2727954e-09 -2.8136009e-10 -1.9523701e-09 -1.0584656e-08 -485.82173 0 Loop time of 14.5824 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.818422578 -485.821734762 -485.821734762 Force two-norm initial, final = 1.15414 1.00592e-11 Force max component initial, final = 1.00101 8.41269e-12 Final line search alpha, max atom move = 1 8.41269e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 85.84 Neigh | 0.57368 | 0.57368 | 0.57368 | 0.0 | 3.93 Comm | 0.53261 | 0.53261 | 0.53261 | 0.0 | 3.65 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.15 Other | | 0.9368 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1286119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286119 -485.67579 -485.67579 287.99677 -744.34337 145.38437 1462.9493 -485.67579 0 1286200 -485.68023 -485.68023 -13.88684 -10.903622 -37.900674 7.1437766 -485.68023 0 1286300 -485.68024 -485.68024 0.68470466 -0.21414519 0.73677889 1.5314803 -485.68024 0 1286400 -485.68024 -485.68024 1.6641116 1.6473416 2.5380144 0.80697887 -485.68024 0 1286500 -485.68024 -485.68024 0.25697335 1.5524823 -4.4865123 3.7049501 -485.68024 0 1286600 -485.68024 -485.68024 0.097987303 0.32765278 0.082749998 -0.11644087 -485.68024 0 1286700 -485.68024 -485.68024 -0.0017947713 -0.0026848435 0.013238365 -0.015937835 -485.68024 0 1286784 -485.68024 -485.68024 -0.00038682011 -0.00043164649 2.9046983e-05 -0.00075786084 -485.68024 0 Loop time of 13.2376 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.675786924 -485.680243992 -485.680243992 Force two-norm initial, final = 1.3675 7.42509e-07 Force max component initial, final = 1.16311 6.02432e-07 Final line search alpha, max atom move = 1 6.02432e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.817 | 11.817 | 11.817 | 0.0 | 89.27 Neigh | 0.42077 | 0.42077 | 0.42077 | 0.0 | 3.18 Comm | 0.20892 | 0.20892 | 0.20892 | 0.0 | 1.58 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.7888 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1286784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286784 -485.52543 -485.52543 304.92254 -792.24543 158.05946 1548.9536 -485.52543 0 1286800 -485.52954 -485.52954 -101.54376 -182.16596 182.45181 -304.91713 -485.52954 0 1286900 -485.53034 -485.53034 4.7275388 15.919474 29.463768 -31.200626 -485.53034 0 1287000 -485.53034 -485.53034 1.7498455 2.5532338 1.5349802 1.1613224 -485.53034 0 1287100 -485.53034 -485.53034 -0.052780763 -0.12591481 -0.20847259 0.17604511 -485.53034 0 1287176 -485.53034 -485.53034 0.011106271 -0.0077732801 -0.029488304 0.070580396 -485.53034 0 Loop time of 8.08586 on 1 procs for 392 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 = -485.525426789 -485.53034494 -485.53034494 Force two-norm initial, final = 1.4504 6.45035e-05 Force max component initial, final = 1.23172 5.61157e-05 Final line search alpha, max atom move = 1 5.61157e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8601 | 6.8601 | 6.8601 | 0.0 | 84.84 Neigh | 0.52045 | 0.52045 | 0.52045 | 0.0 | 6.44 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 1.68 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 Other | | 0.5686 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1287176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287176 -485.3776 -485.3776 316.01302 -787.34112 184.43669 1550.9435 -485.3776 0 1287200 -485.38193 -485.38193 52.624795 66.972022 63.236616 27.665747 -485.38193 0 1287300 -485.38242 -485.38242 -2.7331259 23.354129 -22.585292 -8.9682139 -485.38242 0 1287400 -485.38243 -485.38243 3.3487963 7.4183667 0.78801831 1.8400038 -485.38243 0 1287500 -485.38243 -485.38243 0.22253127 0.7918929 2.7277002 -2.8519993 -485.38243 0 1287600 -485.38243 -485.38243 0.010145315 -0.013421074 0.043287408 0.00056961158 -485.38243 0 1287700 -485.38243 -485.38243 1.1284435e-05 9.5966131e-06 1.2693324e-05 1.1563368e-05 -485.38243 0 Loop time of 10.9856 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.37760365 -485.382429694 -485.382429694 Force two-norm initial, final = 1.4511 2.18193e-08 Force max component initial, final = 1.23354 1.00965e-08 Final line search alpha, max atom move = 1 1.00965e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1407 | 9.1407 | 9.1407 | 0.0 | 83.21 Neigh | 0.86855 | 0.86855 | 0.86855 | 0.0 | 7.91 Comm | 0.33732 | 0.33732 | 0.33732 | 0.0 | 3.07 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.01 Other | | 0.6377 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287700 -485.24138 -485.24138 285.67976 -746.75725 164.77771 1439.0188 -485.24138 0 1287800 -485.24543 -485.24543 4.3988953 0.60021735 60.941587 -48.345119 -485.24543 0 1287900 -485.24545 -485.24545 0.048113375 -0.36972105 2.682057 -2.1679958 -485.24545 0 1288000 -485.24545 -485.24545 -0.0091155023 0.034094772 -0.14596242 0.084521143 -485.24545 0 1288100 -485.24545 -485.24545 0.067740308 0.057776266 0.091775875 0.053668784 -485.24545 0 1288174 -485.24545 -485.24545 -0.044864182 -0.061577769 -0.035211187 -0.037803589 -485.24545 0 Loop time of 9.79611 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.241380789 -485.245453512 -485.245453512 Force two-norm initial, final = 1.35146 6.574e-05 Force max component initial, final = 1.14477 4.90077e-05 Final line search alpha, max atom move = 1 4.90077e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1175 | 8.1175 | 8.1175 | 0.0 | 82.86 Neigh | 0.66492 | 0.66492 | 0.66492 | 0.0 | 6.79 Comm | 0.27371 | 0.27371 | 0.27371 | 0.0 | 2.79 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.7387 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1288174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288174 -485.12329 -485.12329 263.45402 -638.41199 146.22676 1282.5473 -485.12329 0 1288200 -485.12618 -485.12618 -22.268665 -46.429197 3.4453078 -23.822105 -485.12618 0 1288300 -485.12641 -485.12641 -12.273661 6.7121879 -31.132917 -12.400256 -485.12641 0 1288400 -485.12642 -485.12642 0.050364368 0.061439063 0.071481424 0.018172617 -485.12642 0 1288484 -485.12642 -485.12642 -0.005877532 0.037876279 -0.015059649 -0.040449226 -485.12642 0 Loop time of 6.55364 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.123286881 -485.126422113 -485.126422113 Force two-norm initial, final = 1.19319 4.64045e-05 Force max component initial, final = 1.02049 3.21812e-05 Final line search alpha, max atom move = 1 3.21812e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4165 | 5.4165 | 5.4165 | 0.0 | 82.65 Neigh | 0.49937 | 0.49937 | 0.49937 | 0.0 | 7.62 Comm | 0.20723 | 0.20723 | 0.20723 | 0.0 | 3.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.4296 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 66 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 : 1288484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288484 -485.02838 -485.02838 224.91861 -504.52148 118.98376 1060.2936 -485.02838 0 1288500 -485.0301 -485.0301 -102.37604 -219.88406 -1.5237181 -85.720355 -485.0301 0 1288600 -485.03043 -485.03043 -5.3697855 -12.85028 7.9413075 -11.200384 -485.03043 0 1288700 -485.03044 -485.03044 -0.26814935 -0.67327731 -1.3816123 1.2504415 -485.03044 0 1288800 -485.03044 -485.03044 -0.0065273518 -0.023821503 -0.0058226361 0.010062084 -485.03044 0 1288900 -485.03044 -485.03044 -0.00018491057 -0.00011646478 1.1965692e-05 -0.00045023263 -485.03044 0 1289000 -485.03044 -485.03044 9.4473067e-09 4.7735288e-08 -2.1855395e-08 2.4620269e-09 -485.03044 0 1289029 -485.03044 -485.03044 4.2472634e-08 1.1768211e-07 1.7915156e-11 9.7178717e-09 -485.03044 0 Loop time of 10.9924 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.028378778 -485.030437546 -485.030437546 Force two-norm initial, final = 0.977006 9.58575e-11 Force max component initial, final = 0.843804 9.36822e-11 Final line search alpha, max atom move = 1 9.36822e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4468 | 9.4468 | 9.4468 | 0.0 | 85.94 Neigh | 0.45559 | 0.45559 | 0.45559 | 0.0 | 4.14 Comm | 0.40816 | 0.40816 | 0.40816 | 0.0 | 3.71 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.01 Other | | 0.6804 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1289029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289029 -484.95977 -484.95977 166.4125 -370.52766 94.768865 774.99629 -484.95977 0 1289100 -484.96085 -484.96085 -13.82477 -44.660912 -9.7748997 12.961503 -484.96085 0 1289200 -484.96086 -484.96086 -0.025300007 -1.8687479 -2.3381919 4.1310398 -484.96086 0 1289300 -484.96086 -484.96086 0.69829647 1.954062 -2.8319149 2.9727423 -484.96086 0 1289400 -484.96086 -484.96086 0.22296042 0.20971193 0.081527452 0.37764189 -484.96086 0 1289500 -484.96086 -484.96086 0.00089043359 0.0001581853 -0.001110152 0.0036232675 -484.96086 0 1289600 -484.96086 -484.96086 7.2722909e-05 -6.7571168e-05 0.00011806145 0.00016767844 -484.96086 0 1289700 -484.96086 -484.96086 4.6513714e-07 2.181718e-07 8.5498705e-07 3.2225257e-07 -484.96086 0 1289800 -484.96086 -484.96086 3.1106141e-08 3.3547795e-07 -1.3499761e-07 -1.0716192e-07 -484.96086 0 1289900 -484.96086 -484.96086 -3.3333023e-09 3.5154175e-09 -5.3998728e-09 -8.1154516e-09 -484.96086 0 1289906 -484.96086 -484.96086 -4.542077e-09 -2.6397149e-09 -1.7104562e-09 -9.27606e-09 -484.96086 0 Loop time of 17.2438 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.959769048 -484.960863219 -484.960863219 Force two-norm initial, final = 0.715031 1.26311e-11 Force max component initial, final = 0.616852 7.38281e-12 Final line search alpha, max atom move = 1 7.38281e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.209 | 15.209 | 15.209 | 0.0 | 88.20 Neigh | 0.41832 | 0.41832 | 0.41832 | 0.0 | 2.43 Comm | 0.42485 | 0.42485 | 0.42485 | 0.0 | 2.46 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.042627 | 0.042627 | 0.042627 | 0.0 | 0.25 Other | | 1.149 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1289906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289906 -484.91949 -484.91949 111.1479 -206.10783 60.998115 478.55342 -484.91949 0 1290000 -484.9199 -484.9199 -0.3850033 0.97449635 0.80413774 -2.933644 -484.9199 0 1290100 -484.9199 -484.9199 -0.165167 0.5440025 0.56244573 -1.6019492 -484.9199 0 1290200 -484.9199 -484.9199 0.046581153 0.098182771 0.26854919 -0.2269885 -484.9199 0 1290300 -484.9199 -484.9199 -0.018810401 0.18951111 0.19500021 -0.44094253 -484.9199 0 1290400 -484.9199 -484.9199 0.00091577128 0.0033942213 -0.0052599026 0.0046129952 -484.9199 0 1290500 -484.9199 -484.9199 0.00065825292 -0.00022891534 0.0008265842 0.0013770899 -484.9199 0 1290600 -484.9199 -484.9199 1.6514266e-05 1.6285224e-05 1.2538082e-05 2.0719492e-05 -484.9199 0 1290615 -484.9199 -484.9199 -3.2019676e-08 4.1804204e-06 -5.358039e-06 1.0815596e-06 -484.9199 0 Loop time of 13.7916 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.919494686 -484.919902927 -484.919902927 Force two-norm initial, final = 0.433743 5.84114e-09 Force max component initial, final = 0.380945 4.26537e-09 Final line search alpha, max atom move = 1 4.26537e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.642 | 12.642 | 12.642 | 0.0 | 91.66 Neigh | 0.15907 | 0.15907 | 0.15907 | 0.0 | 1.15 Comm | 0.37352 | 0.37352 | 0.37352 | 0.0 | 2.71 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.6156 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1290615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290615 -484.90871 -484.90871 28.945079 -58.198797 5.6927891 139.34124 -484.90871 0 1290700 -484.90875 -484.90875 -0.63939202 5.5506321 -5.0121691 -2.4566391 -484.90875 0 1290800 -484.90875 -484.90875 -0.33153268 0.20961366 0.11267837 -1.3168901 -484.90875 0 1290900 -484.90875 -484.90875 0.065490809 0.20106079 -0.41252221 0.40793385 -484.90875 0 1291000 -484.90875 -484.90875 0.0031068724 0.068609024 -0.036536838 -0.022751569 -484.90875 0 1291100 -484.90875 -484.90875 -0.0019620936 0.0020395013 -0.012179078 0.0042532958 -484.90875 0 1291200 -484.90875 -484.90875 -0.00013729859 -8.820389e-05 -0.00024593082 -7.7761076e-05 -484.90875 0 1291300 -484.90875 -484.90875 4.7788072e-06 -8.021344e-06 6.6213707e-06 1.5736395e-05 -484.90875 0 1291363 -484.90875 -484.90875 -1.0710664e-08 -7.1996311e-08 2.509093e-07 -2.1104498e-07 -484.90875 0 Loop time of 14.4228 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.908711658 -484.908754383 -484.908754383 Force two-norm initial, final = 0.126266 6.60205e-10 Force max component initial, final = 0.110929 1.99751e-10 Final line search alpha, max atom move = 1 1.99751e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 90.89 Neigh | 0.13728 | 0.13728 | 0.13728 | 0.0 | 0.95 Comm | 0.33366 | 0.33366 | 0.33366 | 0.0 | 2.31 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0016809 | 0.0016809 | 0.0016809 | 0.0 | 0.01 Other | | 0.841 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1291363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291363 -484.92773 -484.92773 -33.385602 119.30318 -17.260991 -202.199 -484.92773 0 1291400 -484.92782 -484.92782 0.50909562 -8.6992205 12.898471 -2.6719641 -484.92782 0 1291500 -484.92782 -484.92782 -0.40179163 0.91488544 1.3637278 -3.4839881 -484.92782 0 1291600 -484.92782 -484.92782 0.37143208 0.74509621 -0.22685444 0.59605448 -484.92782 0 1291700 -484.92782 -484.92782 -0.29939448 -0.33560624 -0.044997467 -0.51757973 -484.92782 0 1291800 -484.92782 -484.92782 0.00034304038 -0.0017915145 0.0014244613 0.0013961744 -484.92782 0 1291900 -484.92782 -484.92782 2.88533e-05 -0.00049165374 0.00025582525 0.00032238838 -484.92782 0 1292000 -484.92782 -484.92782 -4.6996945e-07 -1.2422807e-06 -1.9016467e-07 2.2537029e-08 -484.92782 0 1292100 -484.92782 -484.92782 -5.9836662e-08 -4.1034547e-08 -5.762224e-08 -8.0853201e-08 -484.92782 0 1292200 -484.92782 -484.92782 -2.6789455e-08 -9.8141859e-08 9.1967546e-09 8.5767407e-09 -484.92782 0 1292294 -484.92782 -484.92782 2.3402507e-08 3.4426796e-08 1.186192e-08 2.3918805e-08 -484.92782 0 Loop time of 18.023 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.927730571 -484.927822554 -484.927822554 Force two-norm initial, final = 0.195654 3.50699e-11 Force max component initial, final = 0.160973 2.74059e-11 Final line search alpha, max atom move = 1 2.74059e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.029 | 16.029 | 16.029 | 0.0 | 88.94 Neigh | 0.24064 | 0.24064 | 0.24064 | 0.0 | 1.34 Comm | 0.48811 | 0.48811 | 0.48811 | 0.0 | 2.71 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022407 | 0.022407 | 0.022407 | 0.0 | 0.12 Other | | 1.243 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1292294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292294 -484.97584 -484.97584 -92.753127 274.51064 -58.799425 -493.97059 -484.97584 0 1292300 -484.97619 -484.97619 -70.680531 -105.90345 -33.637786 -72.500358 -484.97619 0 1292400 -484.97635 -484.97635 -2.0296936 -1.7399693 -2.0765384 -2.2725731 -484.97635 0 1292500 -484.97635 -484.97635 0.25532243 0.16057857 0.56427473 0.041114004 -484.97635 0 1292600 -484.97635 -484.97635 -0.057302446 0.12988361 -0.81028317 0.50849222 -484.97635 0 1292700 -484.97635 -484.97635 -0.0097579059 -0.020449739 -0.051497386 0.042673407 -484.97635 0 1292800 -484.97635 -484.97635 -8.1256385e-05 0.00055772661 5.5200169e-05 -0.00085669593 -484.97635 0 1292900 -484.97635 -484.97635 -3.1186001e-06 -2.959685e-07 -1.5881024e-06 -7.4717295e-06 -484.97635 0 1293000 -484.97635 -484.97635 -2.6003139e-09 -9.151064e-09 -5.3983174e-09 6.7484398e-09 -484.97635 0 1293023 -484.97635 -484.97635 2.6747689e-09 1.5403648e-08 -9.5011356e-09 2.1217945e-09 -484.97635 0 Loop time of 14.1335 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 = -484.975841939 -484.976349317 -484.976349317 Force two-norm initial, final = 0.471412 1.94936e-11 Force max component initial, final = 0.393245 1.22609e-11 Final line search alpha, max atom move = 1 1.22609e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 87.82 Neigh | 0.3138 | 0.3138 | 0.3138 | 0.0 | 2.22 Comm | 0.41509 | 0.41509 | 0.41509 | 0.0 | 2.94 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.01 Other | | 0.9899 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1293023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293023 -485.0516 -485.0516 -172.19345 387.43549 -91.364873 -812.65096 -485.0516 0 1293100 -485.05286 -485.05286 -2.8133632 -3.4713268 -1.4416052 -3.5271576 -485.05286 0 1293200 -485.05288 -485.05288 -1.1954191 -1.0989941 -1.2210422 -1.266221 -485.05288 0 1293300 -485.05288 -485.05288 0.18574725 0.12017222 0.063732751 0.37333677 -485.05288 0 1293400 -485.05288 -485.05288 -0.021107121 -0.059428867 0.0097667647 -0.01365926 -485.05288 0 1293500 -485.05288 -485.05288 0.00062775894 -0.016377269 0.02142428 -0.0031637338 -485.05288 0 1293583 -485.05288 -485.05288 -9.2625431e-05 -7.363655e-05 -9.6569432e-05 -0.00010767031 -485.05288 0 Loop time of 11.0668 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 = -485.051598258 -485.052875574 -485.052875574 Force two-norm initial, final = 0.749663 1.75471e-07 Force max component initial, final = 0.6469 8.57146e-08 Final line search alpha, max atom move = 1 8.57146e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6447 | 9.6447 | 9.6447 | 0.0 | 87.15 Neigh | 0.41193 | 0.41193 | 0.41193 | 0.0 | 3.72 Comm | 0.28512 | 0.28512 | 0.28512 | 0.0 | 2.58 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.19 Other | | 0.7033 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1293583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293583 -485.1526 -485.1526 -224.66334 514.85053 -119.968 -1068.8725 -485.1526 0 1293600 -485.15449 -485.15449 14.558281 94.983349 -163.64085 112.33235 -485.15449 0 1293700 -485.15484 -485.15484 1.8559723 -3.2087707 -0.92424678 9.7009345 -485.15484 0 1293800 -485.15485 -485.15485 1.0473505 -0.81384223 -1.0102387 4.9661325 -485.15485 0 1293900 -485.15485 -485.15485 -0.91370785 -1.0577166 0.29068322 -1.9740902 -485.15485 0 1294000 -485.15485 -485.15485 0.00035048961 -0.010417365 -0.020587725 0.032056559 -485.15485 0 1294100 -485.15485 -485.15485 0.0014255633 0.00072617534 -0.0045533759 0.0081038905 -485.15485 0 1294200 -485.15485 -485.15485 0.00014304169 0.00031922516 7.0903839e-05 3.8996085e-05 -485.15485 0 1294300 -485.15485 -485.15485 2.0032259e-06 1.8179154e-06 1.9390515e-06 2.252711e-06 -485.15485 0 1294400 -485.15485 -485.15485 -2.0428115e-09 1.7677394e-10 1.4055748e-10 -6.445766e-09 -485.15485 0 1294422 -485.15485 -485.15485 2.6546542e-09 6.9116928e-09 7.0656445e-09 -6.0133747e-09 -485.15485 0 Loop time of 16.3297 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.152604296 -485.154846397 -485.154846397 Force two-norm initial, final = 0.987868 1.0668e-11 Force max component initial, final = 0.850758 5.62336e-12 Final line search alpha, max atom move = 1 5.62336e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.423 | 14.423 | 14.423 | 0.0 | 88.33 Neigh | 0.45952 | 0.45952 | 0.45952 | 0.0 | 2.81 Comm | 0.40946 | 0.40946 | 0.40946 | 0.0 | 2.51 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0018671 | 0.0018671 | 0.0018671 | 0.0 | 0.01 Other | | 1.035 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1294422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294422 -485.27518 -485.27518 -243.65501 656.29264 -128.3785 -1258.8792 -485.27518 0 1294500 -485.27833 -485.27833 3.0646955 22.032424 7.658978 -20.497316 -485.27833 0 1294600 -485.27841 -485.27841 0.71562508 -3.0784985 1.2755887 3.9497851 -485.27841 0 1294700 -485.27841 -485.27841 -0.3804956 1.8178701 -2.4360854 -0.52327142 -485.27841 0 1294800 -485.27841 -485.27841 0.23240278 0.29552057 0.13643664 0.26525112 -485.27841 0 1294900 -485.27841 -485.27841 -0.0029725105 -2.6181107e-05 -0.0049475046 -0.0039438459 -485.27841 0 1295000 -485.27841 -485.27841 -5.7030767e-06 -3.7077098e-06 -8.1776218e-06 -5.2238987e-06 -485.27841 0 1295100 -485.27841 -485.27841 1.3160513e-09 1.1446323e-09 -6.3362548e-10 3.4371472e-09 -485.27841 0 1295172 -485.27841 -485.27841 6.713774e-10 1.425646e-09 3.3031089e-10 2.5817529e-10 -485.27841 0 Loop time of 14.8867 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.275177898 -485.278411245 -485.278411245 Force two-norm initial, final = 1.1809 4.30598e-12 Force max component initial, final = 1.00183 1.34576e-12 Final line search alpha, max atom move = 1 1.34576e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.827 | 12.827 | 12.827 | 0.0 | 86.16 Neigh | 0.51459 | 0.51459 | 0.51459 | 0.0 | 3.46 Comm | 0.52291 | 0.52291 | 0.52291 | 0.0 | 3.51 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.058696 | 0.058696 | 0.058696 | 0.0 | 0.39 Other | | 0.9634 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1295172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295172 -485.41421 -485.41421 -291.97415 709.92997 -154.86522 -1430.9872 -485.41421 0 1295200 -485.41795 -485.41795 49.75222 39.887646 49.397713 59.9713 -485.41795 0 1295300 -485.4184 -485.4184 -12.479885 -15.051779 0.94955472 -23.33743 -485.4184 0 1295400 -485.4184 -485.4184 -0.018506875 0.14527111 -0.022106021 -0.17868571 -485.4184 0 1295500 -485.4184 -485.4184 -0.60487953 -1.0298568 0.037531038 -0.82231287 -485.4184 0 1295600 -485.4184 -485.4184 0.003857913 0.051051726 -0.066997045 0.027519058 -485.4184 0 1295700 -485.4184 -485.4184 1.3810888e-05 0.00011167806 -0.00011966896 4.9423564e-05 -485.4184 0 1295800 -485.4184 -485.4184 -4.107057e-06 -2.7011486e-06 -3.677745e-06 -5.9422774e-06 -485.4184 0 1295809 -485.4184 -485.4184 1.2095332e-07 -4.9359864e-07 -2.2916213e-08 8.7937481e-07 -485.4184 0 Loop time of 12.8579 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.414210149 -485.418403832 -485.418403832 Force two-norm initial, final = 1.3294 1.21232e-09 Force max component initial, final = 1.1386 6.99789e-10 Final line search alpha, max atom move = 1 6.99789e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 88.04 Neigh | 0.63163 | 0.63163 | 0.63163 | 0.0 | 4.91 Comm | 0.25493 | 0.25493 | 0.25493 | 0.0 | 1.98 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.6498 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1295809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295809 -485.56288 -485.56288 -321.29907 722.68252 -175.57438 -1511.0053 -485.56288 0 1295900 -485.56761 -485.56761 27.589832 10.664691 18.512886 53.591919 -485.56761 0 1296000 -485.56764 -485.56764 -0.23694199 -0.74474946 -0.51534845 0.54927195 -485.56764 0 1296100 -485.56764 -485.56764 0.041142019 0.097787665 0.057901241 -0.032262848 -485.56764 0 1296200 -485.56764 -485.56764 -0.00070434516 -0.00015709928 -0.0021853851 0.00022944893 -485.56764 0 1296300 -485.56764 -485.56764 -2.3402448e-05 -1.3393338e-05 -3.5462874e-05 -2.1351132e-05 -485.56764 0 1296400 -485.56764 -485.56764 5.6854427e-08 4.1799849e-07 8.1774946e-08 -3.2921015e-07 -485.56764 0 1296457 -485.56764 -485.56764 1.1856025e-08 4.6627956e-08 5.700392e-08 -6.80638e-08 -485.56764 0 Loop time of 12.848 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.562883613 -485.567642634 -485.567642634 Force two-norm initial, final = 1.39593 8.02995e-11 Force max component initial, final = 1.20202 5.41535e-11 Final line search alpha, max atom move = 1 5.41535e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.608 | 11.608 | 11.608 | 0.0 | 90.35 Neigh | 0.41852 | 0.41852 | 0.41852 | 0.0 | 3.26 Comm | 0.26926 | 0.26926 | 0.26926 | 0.0 | 2.10 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.01 Other | | 0.5502 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1296457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296457 -485.71183 -485.71183 -314.30892 720.58314 -165.22383 -1498.2861 -485.71183 0 1296500 -485.71624 -485.71624 -78.392971 -163.4804 -19.346557 -52.351956 -485.71624 0 1296600 -485.71657 -485.71657 -4.0580285 -3.7491725 -0.69605125 -7.7288618 -485.71657 0 1296700 -485.71658 -485.71658 -0.78294557 -0.87548903 -0.078444009 -1.3949037 -485.71658 0 1296800 -485.71658 -485.71658 0.072287034 -0.2714244 0.57158981 -0.083304306 -485.71658 0 1296884 -485.71658 -485.71658 -0.037859922 -0.043163312 -0.0093076485 -0.061108805 -485.71658 0 Loop time of 8.69744 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.71182537 -485.716575246 -485.716575246 Force two-norm initial, final = 1.38473 6.0838e-05 Force max component initial, final = 1.19164 4.86102e-05 Final line search alpha, max atom move = 1 4.86102e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4964 | 7.4964 | 7.4964 | 0.0 | 86.19 Neigh | 0.58609 | 0.58609 | 0.58609 | 0.0 | 6.74 Comm | 0.27307 | 0.27307 | 0.27307 | 0.0 | 3.14 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.3406 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1296884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296884 -485.85004 -485.85004 -305.77919 639.20588 -160.47539 -1396.0681 -485.85004 0 1296900 -485.85334 -485.85334 -413.14631 -322.58775 -549.16173 -367.68945 -485.85334 0 1297000 -485.85416 -485.85416 -0.0072552287 -8.452408 13.212611 -4.7819688 -485.85416 0 1297100 -485.85417 -485.85417 1.0229501 -1.8628889 0.0049429527 4.9267962 -485.85417 0 1297200 -485.85417 -485.85417 -0.61256492 -0.90637464 -0.56574856 -0.36557156 -485.85417 0 1297300 -485.85417 -485.85417 -0.007947331 -0.00067992869 -0.0056653123 -0.017496752 -485.85417 0 1297400 -485.85417 -485.85417 7.3664774e-05 0.00020144241 -0.00014211751 0.00016166943 -485.85417 0 1297500 -485.85417 -485.85417 -6.9687304e-07 -3.3953279e-06 3.1686418e-05 -3.0381709e-05 -485.85417 0 1297600 -485.85417 -485.85417 -1.0939289e-08 -5.0094515e-09 -3.7217316e-08 9.4089008e-09 -485.85417 0 1297614 -485.85417 -485.85417 -1.2795407e-08 3.4853195e-08 9.0007765e-10 -7.4139493e-08 -485.85417 0 Loop time of 14.3288 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.850040092 -485.854168229 -485.854168229 Force two-norm initial, final = 1.27942 7.60523e-11 Force max component initial, final = 1.11011 5.89632e-11 Final line search alpha, max atom move = 1 5.89632e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 89.18 Neigh | 0.43395 | 0.43395 | 0.43395 | 0.0 | 3.03 Comm | 0.29554 | 0.29554 | 0.29554 | 0.0 | 2.06 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.15 Other | | 0.7981 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1297614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297614 -485.96555 -485.96555 -253.67272 503.55255 -133.28726 -1131.2834 -485.96555 0 1297700 -485.96833 -485.96833 18.624334 -67.297884 55.797488 67.373397 -485.96833 0 1297800 -485.96839 -485.96839 0.38258032 0.083004969 -0.15332362 1.2180596 -485.96839 0 1297900 -485.96839 -485.96839 -0.051681519 -0.57215822 0.55323822 -0.13612456 -485.96839 0 1298000 -485.96839 -485.96839 -0.00027544316 -0.0027661489 -0.00039042763 0.0023302471 -485.96839 0 1298031 -485.96839 -485.96839 0.002472696 0.0019201552 0.0040497239 0.0014482089 -485.96839 0 Loop time of 8.60117 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.965546567 -485.96839372 -485.96839372 Force two-norm initial, final = 1.03468 4.39021e-06 Force max component initial, final = 0.899392 3.2194e-06 Final line search alpha, max atom move = 1 3.2194e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4998 | 7.4998 | 7.4998 | 0.0 | 87.19 Neigh | 0.61669 | 0.61669 | 0.61669 | 0.0 | 7.17 Comm | 0.13837 | 0.13837 | 0.13837 | 0.0 | 1.61 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.3453 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1298031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298031 -486.04661 -486.04661 -179.92672 345.0555 -92.71437 -792.12129 -486.04661 0 1298100 -486.048 -486.048 -8.888542 22.996526 -1.3599435 -48.302208 -486.048 0 1298200 -486.04803 -486.04803 -4.1705123 -5.7912968 -1.0630525 -5.6571877 -486.04803 0 1298300 -486.04803 -486.04803 0.79949349 1.9253101 0.25255859 0.22061174 -486.04803 0 1298400 -486.04803 -486.04803 0.12848002 0.14273013 0.05957514 0.18313479 -486.04803 0 1298500 -486.04803 -486.04803 0.0017238734 0.00035985724 0.0021663117 0.0026454512 -486.04803 0 1298600 -486.04803 -486.04803 5.9710375e-05 9.3310825e-05 7.1792166e-05 1.4028134e-05 -486.04803 0 1298700 -486.04803 -486.04803 2.1415138e-08 -2.2089754e-08 2.2520297e-08 6.3814872e-08 -486.04803 0 1298778 -486.04803 -486.04803 -1.379463e-08 -1.9329291e-08 -1.8822315e-08 -3.2322853e-09 -486.04803 0 Loop time of 14.6366 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.046611721 -486.048029933 -486.048029933 Force two-norm initial, final = 0.722337 2.224e-11 Force max component initial, final = 0.62965 1.53605e-11 Final line search alpha, max atom move = 1 1.53605e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.077 | 13.077 | 13.077 | 0.0 | 89.35 Neigh | 0.44737 | 0.44737 | 0.44737 | 0.0 | 3.06 Comm | 0.30041 | 0.30041 | 0.30041 | 0.0 | 2.05 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.15 Other | | 0.7893 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1298778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298778 -486.08399 -486.08399 -80.18398 130.42251 -21.272342 -349.70211 -486.08399 0 1298800 -486.08424 -486.08424 -30.505579 2.3746189 -66.015275 -27.876082 -486.08424 0 1298900 -486.0843 -486.0843 0.69540453 -7.5041271 12.01095 -2.4206091 -486.0843 0 1299000 -486.0843 -486.0843 0.86278112 3.1566225 -0.36995058 -0.19832854 -486.0843 0 1299100 -486.0843 -486.0843 0.63178057 0.33602314 1.1564774 0.40284118 -486.0843 0 1299200 -486.0843 -486.0843 -0.06350172 -0.026530684 -0.1142553 -0.049719172 -486.0843 0 1299294 -486.0843 -486.0843 -0.0051800473 0.0075605315 0.016608019 -0.039708692 -486.0843 0 Loop time of 10.3137 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.083988359 -486.084300203 -486.084300203 Force two-norm initial, final = 0.313831 3.54708e-05 Force max component initial, final = 0.277945 3.15621e-05 Final line search alpha, max atom move = 1 3.15621e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0453 | 9.0453 | 9.0453 | 0.0 | 87.70 Neigh | 0.5196 | 0.5196 | 0.5196 | 0.0 | 5.04 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 1.04 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.021526 | 0.021526 | 0.021526 | 0.0 | 0.21 Other | | 0.6196 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1299294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299294 -486.07286 -486.07286 26.145303 -85.680587 48.754777 115.36172 -486.07286 0 1299300 -486.0729 -486.0729 6.7513944 12.549333 16.905529 -9.2006782 -486.0729 0 1299400 -486.07293 -486.07293 0.15931182 1.4318439 -2.5151437 1.5612353 -486.07293 0 1299500 -486.07293 -486.07293 1.3412564 -1.4299874 4.1407388 1.3130177 -486.07293 0 1299600 -486.07293 -486.07293 0.31431318 0.65735329 0.2301401 0.055446145 -486.07293 0 1299700 -486.07293 -486.07293 -0.44549725 -0.4947893 -0.33345005 -0.50825241 -486.07293 0 1299800 -486.07293 -486.07293 -0.047068523 -0.048085247 -0.036861153 -0.05625917 -486.07293 0 1299842 -486.07293 -486.07293 -0.0020423253 -0.0007619817 -0.013022044 0.0076570499 -486.07293 0 Loop time of 10.4781 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 = -486.072857505 -486.072928763 -486.072928763 Force two-norm initial, final = 0.129913 2.00004e-05 Force max component initial, final = 0.0916859 1.03494e-05 Final line search alpha, max atom move = 1 1.03494e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4111 | 9.4111 | 9.4111 | 0.0 | 89.82 Neigh | 0.093707 | 0.093707 | 0.093707 | 0.0 | 0.89 Comm | 0.15793 | 0.15793 | 0.15793 | 0.0 | 1.51 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.042052 | 0.042052 | 0.042052 | 0.0 | 0.40 Other | | 0.773 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1299842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299842 -486.01506 -486.01506 138.30459 -289.19141 121.57044 582.53473 -486.01506 0 1299900 -486.01582 -486.01582 -34.924084 -55.501269 15.527737 -64.798721 -486.01582 0 1300000 -486.01584 -486.01584 -2.2196303 -4.2507375 0.12526652 -2.5334199 -486.01584 0 1300100 -486.01584 -486.01584 -0.21927057 0.42025773 -0.37743843 -0.700631 -486.01584 0 1300200 -486.01584 -486.01584 -0.072231408 -0.12670674 -0.072174657 -0.017812829 -486.01584 0 1300300 -486.01584 -486.01584 -0.0069820859 -0.013445394 -0.011483734 0.0039828701 -486.01584 0 1300370 -486.01584 -486.01584 -0.00150033 -0.0020826597 -0.001919561 -0.00049876919 -486.01584 0 Loop time of 10.2198 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.015056074 -486.015837839 -486.015837839 Force two-norm initial, final = 0.549693 2.29777e-06 Force max component initial, final = 0.462987 1.65562e-06 Final line search alpha, max atom move = 1 1.65562e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.208 | 9.208 | 9.208 | 0.0 | 90.10 Neigh | 0.13569 | 0.13569 | 0.13569 | 0.0 | 1.33 Comm | 0.2565 | 0.2565 | 0.2565 | 0.0 | 2.51 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.01 Other | | 0.6182 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1300370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300370 -485.9179 -485.9179 213.79791 -500.44707 161.11646 980.72436 -485.9179 0 1300400 -485.91988 -485.91988 63.746154 64.01728 87.745593 39.475589 -485.91988 0 1300500 -485.92001 -485.92001 1.4697643 -1.101307 3.6458196 1.8647804 -485.92001 0 1300600 -485.92001 -485.92001 0.42088084 0.55005581 0.023872698 0.68871402 -485.92001 0 1300700 -485.92001 -485.92001 0.015340442 0.053667114 0.0057383025 -0.013384089 -485.92001 0 1300800 -485.92001 -485.92001 -2.2920995e-08 3.9414498e-08 1.1352809e-07 -2.2170558e-07 -485.92001 0 1300900 -485.92001 -485.92001 -2.5625787e-09 -3.2772533e-09 -3.4054855e-09 -1.0049972e-09 -485.92001 0 1300965 -485.92001 -485.92001 1.1817019e-09 8.3690018e-10 3.1019713e-11 2.6771857e-09 -485.92001 0 Loop time of 11.6369 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 = -485.917898093 -485.920014269 -485.920014269 Force two-norm initial, final = 0.923189 3.51342e-12 Force max component initial, final = 0.779523 2.12769e-12 Final line search alpha, max atom move = 1 2.12769e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 87.22 Neigh | 0.37409 | 0.37409 | 0.37409 | 0.0 | 3.21 Comm | 0.32514 | 0.32514 | 0.32514 | 0.0 | 2.79 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.19 Other | | 0.7665 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1300965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300965 -485.79274 -485.79274 251.50163 -688.73916 190.6759 1252.5682 -485.79274 0 1301000 -485.79599 -485.79599 -13.381628 -11.721686 -15.15409 -13.269108 -485.79599 0 1301100 -485.79616 -485.79616 -0.69151888 -0.3720121 -2.5401692 0.83762462 -485.79616 0 1301200 -485.79616 -485.79616 -0.21214242 -1.3438572 -1.0972367 1.8046666 -485.79616 0 1301300 -485.79616 -485.79616 -0.1379443 -0.24228878 -0.31140156 0.13985744 -485.79616 0 1301400 -485.79616 -485.79616 -0.084199594 0.1665564 -0.12106839 -0.29808679 -485.79616 0 1301500 -485.79616 -485.79616 -0.060482749 -0.056858943 -0.060842842 -0.063746463 -485.79616 0 1301600 -485.79616 -485.79616 -0.024415358 -0.073813023 0.001243802 -0.00067685395 -485.79616 0 1301700 -485.79616 -485.79616 0.00047365721 0.00014430775 0.00057170464 0.00070495923 -485.79616 0 1301800 -485.79616 -485.79616 3.1927636e-07 -3.0034428e-08 -1.3338555e-07 1.1212491e-06 -485.79616 0 1301859 -485.79616 -485.79616 -2.2188932e-09 1.6188913e-09 -1.2715085e-10 -8.1484201e-09 -485.79616 0 Loop time of 17.3936 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.792744329 -485.796157597 -485.796157597 Force two-norm initial, final = 1.19621 1.18809e-11 Force max component initial, final = 0.995728 6.47657e-12 Final line search alpha, max atom move = 1 6.47657e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.895 | 14.895 | 14.895 | 0.0 | 85.64 Neigh | 0.35445 | 0.35445 | 0.35445 | 0.0 | 2.04 Comm | 0.53262 | 0.53262 | 0.53262 | 0.0 | 3.06 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 1.609 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1301859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301859 -485.65192 -485.65192 297.01792 -780.07823 215.39876 1455.7332 -485.65192 0 1301900 -485.65605 -485.65605 -11.470386 -17.35665 4.5273744 -21.581881 -485.65605 0 1302000 -485.65628 -485.65628 -0.63443292 8.3261477 -2.8976055 -7.331841 -485.65628 0 1302100 -485.65628 -485.65628 -0.46736716 -1.2277644 0.62715558 -0.80149271 -485.65628 0 1302200 -485.65628 -485.65628 0.15930074 -0.034625171 0.31607631 0.19645106 -485.65628 0 1302291 -485.65628 -485.65628 -0.055921982 0.056816126 -0.21531621 -0.0092658666 -485.65628 0 Loop time of 8.89951 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 = -485.651917436 -485.656284319 -485.656284319 Force two-norm initial, final = 1.38 0.000182379 Force max component initial, final = 1.15742 0.000171201 Final line search alpha, max atom move = 1 0.000171201 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4127 | 7.4127 | 7.4127 | 0.0 | 83.29 Neigh | 0.80438 | 0.80438 | 0.80438 | 0.0 | 9.04 Comm | 0.25402 | 0.25402 | 0.25402 | 0.0 | 2.85 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.01 Other | | 0.4273 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1302291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302291 -485.74632 -485.74632 -192.59128 14.000269 317.83538 -909.60947 -485.74632 0 1302300 -485.74756 -485.74756 -318.43054 -391.34244 -211.43032 -352.51885 -485.74756 0 1302400 -485.74806 -485.74806 14.253381 27.49358 -0.051772378 15.318335 -485.74806 0 1302500 -485.74807 -485.74807 -0.23065268 -1.0420806 0.10292473 0.24719779 -485.74807 0 1302600 -485.74807 -485.74807 -0.21387018 -0.38379243 -0.52877035 0.27095224 -485.74807 0 1302700 -485.74807 -485.74807 -0.10255793 -0.12024754 0.19585379 -0.38328004 -485.74807 0 1302800 -485.74807 -485.74807 -0.0024479368 0.013594167 -0.0025059777 -0.018432 -485.74807 0 1302900 -485.74807 -485.74807 -0.0009562194 0.01390394 0.0068991384 -0.023671737 -485.74807 0 1303000 -485.74807 -485.74807 -8.4278485e-06 0.0004091338 0.0004451503 -0.00087956765 -485.74807 0 1303064 -485.74807 -485.74807 1.0566121e-08 3.6935567e-06 -3.7898181e-06 1.2795974e-07 -485.74807 0 Loop time of 15.2919 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.746315313 -485.748065547 -485.748065547 Force two-norm initial, final = 0.803185 4.37585e-09 Force max component initial, final = 0.72334 3.01304e-09 Final line search alpha, max atom move = 1 3.01304e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.538 | 13.538 | 13.538 | 0.0 | 88.53 Neigh | 0.67981 | 0.67981 | 0.67981 | 0.0 | 4.45 Comm | 0.28437 | 0.28437 | 0.28437 | 0.0 | 1.86 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.01 Other | | 0.7877 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1303064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303064 -485.60967 -485.60967 277.9734 -827.67282 282.04594 1379.5471 -485.60967 0 1303100 -485.61344 -485.61344 2.9318186 -4.3384708 -5.0107474 18.144674 -485.61344 0 1303200 -485.61365 -485.61365 22.863995 17.868162 26.83964 23.884183 -485.61365 0 1303300 -485.61365 -485.61365 -2.4371586 -6.2799088 -5.0791098 4.0475427 -485.61365 0 1303400 -485.61365 -485.61365 -0.57863161 0.240579 -1.4056443 -0.57082952 -485.61365 0 1303500 -485.61365 -485.61365 0.01214624 0.073407324 0.0063144575 -0.043283062 -485.61365 0 1303600 -485.61365 -485.61365 0.0019946326 0.002765155 0.001822729 0.0013960138 -485.61365 0 1303603 -485.61365 -485.61365 -0.00058491642 -0.00097222263 -0.00018429114 -0.00059823548 -485.61365 0 Loop time of 10.9741 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.609667504 -485.613653981 -485.613653981 Force two-norm initial, final = 1.35095 1.17137e-06 Force max component initial, final = 1.09691 7.73404e-07 Final line search alpha, max atom move = 1 7.73404e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1356 | 9.1356 | 9.1356 | 0.0 | 83.25 Neigh | 0.79913 | 0.79913 | 0.79913 | 0.0 | 7.28 Comm | 0.45042 | 0.45042 | 0.45042 | 0.0 | 4.10 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.01 Other | | 0.5876 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1303603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303603 -485.47801 -485.47801 287.28753 -791.08597 268.46636 1384.4822 -485.47801 0 1303700 -485.48183 -485.48183 -0.34041465 -1.9453252 0.66510399 0.25897729 -485.48183 0 1303800 -485.48185 -485.48185 0.53238737 -0.05051499 -1.0465574 2.6942345 -485.48185 0 1303900 -485.48185 -485.48185 -0.22911421 -0.43540922 -0.16336957 -0.088563826 -485.48185 0 1304000 -485.48185 -485.48185 -0.0051114438 -0.0053447517 -0.0039825881 -0.0060069918 -485.48185 0 1304100 -485.48185 -485.48185 -3.8465682e-07 5.7776405e-09 -1.1891219e-06 2.9373792e-08 -485.48185 0 1304200 -485.48185 -485.48185 2.3199455e-07 6.4452028e-09 4.9825544e-07 1.9128302e-07 -485.48185 0 1304266 -485.48185 -485.48185 3.9707779e-09 3.7579378e-09 -1.3306545e-08 2.1460941e-08 -485.48185 0 Loop time of 13.3057 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.478009625 -485.481852219 -485.481852219 Force two-norm initial, final = 1.33692 2.17615e-11 Force max component initial, final = 1.10102 1.70646e-11 Final line search alpha, max atom move = 1 1.70646e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 84.84 Neigh | 0.81038 | 0.81038 | 0.81038 | 0.0 | 6.09 Comm | 0.37023 | 0.37023 | 0.37023 | 0.0 | 2.78 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.8352 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1304266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304266 -485.35808 -485.35808 260.7269 -724.42283 238.44862 1268.1549 -485.35808 0 1304300 -485.36102 -485.36102 -296.99676 -452.78357 -64.80447 -373.40225 -485.36102 0 1304400 -485.36125 -485.36125 4.2811766 6.7459036 2.9349052 3.1627208 -485.36125 0 1304500 -485.36126 -485.36126 0.10554495 -0.31549711 0.68328421 -0.051152245 -485.36126 0 1304600 -485.36126 -485.36126 0.13350951 1.4885248 -0.6392206 -0.44877569 -485.36126 0 1304700 -485.36126 -485.36126 -0.0016464008 0.0041552447 0.0079678772 -0.017062324 -485.36126 0 1304800 -485.36126 -485.36126 0.00034505493 0.00069373086 0.00050845693 -0.00016702301 -485.36126 0 1304900 -485.36126 -485.36126 -1.3361812e-06 -9.8884581e-06 -3.037931e-05 3.6259224e-05 -485.36126 0 1305000 -485.36126 -485.36126 -1.1737909e-08 7.1799452e-09 -3.52709e-08 -7.1227723e-09 -485.36126 0 1305100 -485.36126 -485.36126 1.2441541e-08 9.669853e-09 1.2220086e-08 1.5434685e-08 -485.36126 0 1305149 -485.36126 -485.36126 5.515759e-09 7.853751e-09 -2.8821886e-10 8.9817449e-09 -485.36126 0 Loop time of 17.5588 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.358076188 -485.361260016 -485.361260016 Force two-norm initial, final = 1.2235 1.28444e-11 Force max component initial, final = 1.0087 7.14329e-12 Final line search alpha, max atom move = 1 7.14329e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.214 | 15.214 | 15.214 | 0.0 | 86.65 Neigh | 0.62402 | 0.62402 | 0.62402 | 0.0 | 3.55 Comm | 0.39615 | 0.39615 | 0.39615 | 0.0 | 2.26 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.01 Other | | 1.322 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1305149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305149 -485.25647 -485.25647 229.99428 -602.19828 203.62768 1088.5534 -485.25647 0 1305200 -485.25869 -485.25869 85.664295 -2.5386349 7.4136382 252.11788 -485.25869 0 1305300 -485.25877 -485.25877 7.5493783 -3.5489519 9.4676523 16.729435 -485.25877 0 1305400 -485.25877 -485.25877 -2.1030576 2.488813 -6.029913 -2.7680727 -485.25877 0 1305500 -485.25877 -485.25877 -0.19082668 0.39860559 -0.6633387 -0.30774692 -485.25877 0 1305600 -485.25877 -485.25877 -0.1069828 -0.13495958 -0.027747247 -0.15824157 -485.25877 0 1305700 -485.25877 -485.25877 -0.0024532662 -0.0090851174 0.0016888037 3.6515014e-05 -485.25877 0 1305800 -485.25877 -485.25877 -0.0029163996 0.0079807118 -0.011755606 -0.0049743044 -485.25877 0 1305900 -485.25877 -485.25877 5.155139e-05 0.0012781954 -0.0011841845 6.0643226e-05 -485.25877 0 1306000 -485.25877 -485.25877 4.1608785e-07 -5.9302965e-08 1.1434018e-06 1.6416471e-07 -485.25877 0 1306100 -485.25877 -485.25877 1.7858406e-08 2.3866569e-08 6.9594653e-08 -3.9886005e-08 -485.25877 0 1306181 -485.25877 -485.25877 1.1081843e-08 3.1956939e-09 1.8082182e-08 1.1967652e-08 -485.25877 0 Loop time of 20.38 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.256466331 -485.258774886 -485.258774886 Force two-norm initial, final = 1.04227 1.92364e-11 Force max component initial, final = 0.865991 1.4386e-11 Final line search alpha, max atom move = 1 1.4386e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.155 | 18.155 | 18.155 | 0.0 | 89.08 Neigh | 0.6322 | 0.6322 | 0.6322 | 0.0 | 3.10 Comm | 0.32943 | 0.32943 | 0.32943 | 0.0 | 1.62 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.11 Other | | 1.241 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1306181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306181 -485.17799 -485.17799 183.1658 -458.74699 149.14333 859.10106 -485.17799 0 1306200 -485.17919 -485.17919 2.5180303 14.278611 -14.200391 7.4758713 -485.17919 0 1306300 -485.17939 -485.17939 -4.4389988 -2.451448 -4.3024056 -6.563143 -485.17939 0 1306400 -485.17939 -485.17939 -1.3927558 -3.859148 -2.3002694 1.98115 -485.17939 0 1306500 -485.17939 -485.17939 -0.31339856 0.044355538 -0.71023408 -0.27431714 -485.17939 0 1306583 -485.17939 -485.17939 -0.003085319 -0.00023359492 -0.011959443 0.0029370807 -485.17939 0 Loop time of 8.04784 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.177993441 -485.179390267 -485.179390267 Force two-norm initial, final = 0.814364 2.903e-05 Force max component initial, final = 0.683557 9.51622e-06 Final line search alpha, max atom move = 1 9.51622e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1369 | 7.1369 | 7.1369 | 0.0 | 88.68 Neigh | 0.33908 | 0.33908 | 0.33908 | 0.0 | 4.21 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 2.48 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.01 Other | | 0.3713 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1306583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306583 -485.12549 -485.12549 129.88234 -298.09961 100.00422 587.74242 -485.12549 0 1306600 -485.12606 -485.12606 -25.687999 -82.275556 -107.22071 112.43226 -485.12606 0 1306700 -485.12614 -485.12614 6.4331922 6.9149019 0.69486106 11.689814 -485.12614 0 1306800 -485.12614 -485.12614 0.87311923 0.87013754 0.26002174 1.4891984 -485.12614 0 1306900 -485.12614 -485.12614 0.13034433 0.12184401 0.86436461 -0.59517563 -485.12614 0 1307000 -485.12614 -485.12614 -0.61134277 -0.83047638 -0.63080699 -0.37274493 -485.12614 0 1307008 -485.12614 -485.12614 -0.064996136 -0.064383954 -0.060579075 -0.070025381 -485.12614 0 Loop time of 8.39199 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.125493127 -485.126138942 -485.126138942 Force two-norm initial, final = 0.55081 0.000117522 Force max component initial, final = 0.467704 5.57212e-05 Final line search alpha, max atom move = 1 5.57212e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5543 | 7.5543 | 7.5543 | 0.0 | 90.02 Neigh | 0.21221 | 0.21221 | 0.21221 | 0.0 | 2.53 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 1.84 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.01 Other | | 0.4696 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1307008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307008 -485.10081 -485.10081 80.41754 -130.24311 76.822805 294.67292 -485.10081 0 1307100 -485.10097 -485.10097 -0.22097128 0.33604728 -0.81941782 -0.1795433 -485.10097 0 1307200 -485.10097 -485.10097 0.11651421 0.46261054 -0.52801722 0.4149493 -485.10097 0 1307300 -485.10097 -485.10097 0.29349994 0.62343869 -0.0075820016 0.26464313 -485.10097 0 1307400 -485.10097 -485.10097 0.0060849647 0.0041079327 0.010215624 0.0039313377 -485.10097 0 1307437 -485.10097 -485.10097 -0.0047247836 -0.050342452 0.050837178 -0.014669077 -485.10097 0 Loop time of 8.42923 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.100813131 -485.100971743 -485.100971743 Force two-norm initial, final = 0.273438 5.97097e-05 Force max component initial, final = 0.23451 4.04588e-05 Final line search alpha, max atom move = 1 4.04588e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3503 | 7.3503 | 7.3503 | 0.0 | 87.20 Neigh | 0.29308 | 0.29308 | 0.29308 | 0.0 | 3.48 Comm | 0.27684 | 0.27684 | 0.27684 | 0.0 | 3.28 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.5079 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1307437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307437 -485.10489 -485.10489 12.562488 35.546169 9.6648559 -7.5235618 -485.10489 0 1307500 -485.10491 -485.10491 0.22314867 0.41307087 0.40944165 -0.15306651 -485.10491 0 1307600 -485.10491 -485.10491 0.10887765 -0.779585 1.1718251 -0.065607135 -485.10491 0 1307700 -485.10491 -485.10491 0.19872162 0.23856057 0.036947131 0.32065715 -485.10491 0 1307800 -485.10491 -485.10491 -0.002285716 -0.094764655 0.048476641 0.039430866 -485.10491 0 1307900 -485.10491 -485.10491 -1.3885741e-06 2.5768317e-05 -5.4512473e-06 -2.4482792e-05 -485.10491 0 1308000 -485.10491 -485.10491 1.6258482e-07 8.0638082e-08 1.6191425e-08 3.9092496e-07 -485.10491 0 1308069 -485.10491 -485.10491 -9.9014203e-08 -3.8005019e-08 -1.9222648e-07 -6.6811106e-08 -485.10491 0 Loop time of 12.2096 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.104893308 -485.104909352 -485.104909352 Force two-norm initial, final = 0.0387473 1.65484e-10 Force max component initial, final = 0.0282902 1.52989e-10 Final line search alpha, max atom move = 1 1.52989e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 89.67 Neigh | 0.05437 | 0.05437 | 0.05437 | 0.0 | 0.45 Comm | 0.28749 | 0.28749 | 0.28749 | 0.0 | 2.35 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.017698 | 0.017698 | 0.017698 | 0.0 | 0.14 Other | | 0.9019 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1308069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308069 -485.13756 -485.13756 -62.490214 196.61466 -52.861951 -331.22335 -485.13756 0 1308100 -485.13778 -485.13778 10.307227 39.070622 3.0409734 -11.189913 -485.13778 0 1308200 -485.13781 -485.13781 1.8732105 0.99882686 13.125414 -8.5046092 -485.13781 0 1308300 -485.13781 -485.13781 -0.18989813 -0.076086395 -2.4956865 2.0020785 -485.13781 0 1308400 -485.13781 -485.13781 0.0063838605 0.11271493 -0.033168624 -0.060394726 -485.13781 0 1308500 -485.13781 -485.13781 -0.0035664542 -0.0034504666 -0.0047952656 -0.0024536303 -485.13781 0 1308600 -485.13781 -485.13781 -7.0138533e-06 -2.7991541e-05 -1.0482873e-05 1.7432855e-05 -485.13781 0 1308652 -485.13781 -485.13781 -1.2032162e-06 1.2253999e-05 -8.0200385e-07 -1.5061644e-05 -485.13781 0 Loop time of 11.7743 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.137563162 -485.137807159 -485.137807159 Force two-norm initial, final = 0.322546 1.6137e-08 Force max component initial, final = 0.263613 1.19875e-08 Final line search alpha, max atom move = 1 1.19875e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 87.11 Neigh | 0.55706 | 0.55706 | 0.55706 | 0.0 | 4.73 Comm | 0.33003 | 0.33003 | 0.33003 | 0.0 | 2.80 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.01 Other | | 0.6286 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308652 -485.19745 -485.19745 -124.8705 349.73244 -108.87189 -615.47203 -485.19745 0 1308700 -485.19822 -485.19822 -10.509488 -7.564057 -15.527007 -8.4373997 -485.19822 0 1308800 -485.19824 -485.19824 1.0512026 0.17148243 2.6621327 0.31999261 -485.19824 0 1308900 -485.19824 -485.19824 0.63348866 1.4602255 1.3710157 -0.9307752 -485.19824 0 1309000 -485.19825 -485.19825 -0.072659591 0.27807846 0.367986 -0.86404323 -485.19825 0 1309100 -485.19825 -485.19825 0.087387264 0.23041673 -0.088169602 0.11991467 -485.19825 0 1309200 -485.19825 -485.19825 -0.0032935739 0.038499778 -0.044863747 -0.0035167531 -485.19825 0 1309300 -485.19825 -485.19825 -0.0166955 -0.013547882 -0.0090377054 -0.027500914 -485.19825 0 1309400 -485.19825 -485.19825 1.5673398e-06 1.2588579e-06 1.3684637e-06 2.0746978e-06 -485.19825 0 1309500 -485.19825 -485.19825 2.2207249e-09 6.8193036e-09 1.9151633e-09 -2.0722922e-09 -485.19825 0 1309513 -485.19825 -485.19825 -2.0298461e-09 -2.1109227e-08 1.1743311e-08 3.2763782e-09 -485.19825 0 Loop time of 16.9601 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.197451131 -485.198245312 -485.198245312 Force two-norm initial, final = 0.593058 2.62714e-11 Force max component initial, final = 0.489817 1.67962e-11 Final line search alpha, max atom move = 1 1.67962e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.12 | 15.12 | 15.12 | 0.0 | 89.15 Neigh | 0.34219 | 0.34219 | 0.34219 | 0.0 | 2.02 Comm | 0.37426 | 0.37426 | 0.37426 | 0.0 | 2.21 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 1.121 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1309513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309513 -485.28241 -485.28241 -181.66034 495.50623 -154.74138 -885.74587 -485.28241 0 1309600 -485.28398 -485.28398 36.766627 52.185444 19.7421 38.372336 -485.28398 0 1309700 -485.284 -485.284 1.2869623 0.38858309 1.1301055 2.3421984 -485.284 0 1309800 -485.284 -485.284 -0.28267389 -0.37444603 -0.098308565 -0.37526708 -485.284 0 1309900 -485.284 -485.284 -0.027113135 -0.042089822 -0.017830719 -0.021418864 -485.284 0 1310000 -485.284 -485.284 0.0011228923 -0.0027774743 0.0011509933 0.0049951577 -485.284 0 1310100 -485.284 -485.284 6.5859189e-07 2.4729475e-06 2.16156e-06 -2.6587318e-06 -485.284 0 1310200 -485.284 -485.284 -2.9333514e-07 -1.6399396e-07 -5.3133794e-07 -1.8467351e-07 -485.284 0 1310281 -485.284 -485.284 7.4263013e-09 -1.4797429e-10 1.0421458e-08 1.200542e-08 -485.284 0 Loop time of 15.1956 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.282414441 -485.283995676 -485.283995676 Force two-norm initial, final = 0.848684 1.36273e-11 Force max component initial, final = 0.704846 9.55426e-12 Final line search alpha, max atom move = 1 9.55426e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 88.01 Neigh | 0.47741 | 0.47741 | 0.47741 | 0.0 | 3.14 Comm | 0.40397 | 0.40397 | 0.40397 | 0.0 | 2.66 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.01 Other | | 0.9387 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1310281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310281 -485.38889 -485.38889 -229.52559 609.94231 -200.94585 -1097.5732 -485.38889 0 1310300 -485.39103 -485.39103 -388.17826 -346.6374 -337.96645 -479.93093 -485.39103 0 1310400 -485.39135 -485.39135 -4.7879635 0.64740216 -7.986263 -7.0250295 -485.39135 0 1310500 -485.39135 -485.39135 0.12604571 -1.3429345 0.5095036 1.211568 -485.39135 0 1310584 -485.39135 -485.39135 -0.050565687 -0.062418462 -0.056383251 -0.032895348 -485.39135 0 Loop time of 6.30375 on 1 procs for 303 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.388887425 -485.391354946 -485.391354946 Force two-norm initial, final = 1.05135 8.73669e-05 Force max component initial, final = 0.873301 4.96464e-05 Final line search alpha, max atom move = 1 4.96464e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 83.62 Neigh | 0.5709 | 0.5709 | 0.5709 | 0.0 | 9.06 Comm | 0.13946 | 0.13946 | 0.13946 | 0.0 | 2.21 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Other | | 0.3215 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1310584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310584 -485.51188 -485.51188 -261.98944 701.97257 -237.54001 -1250.4009 -485.51188 0 1310600 -485.51466 -485.51466 38.461359 36.256319 36.846482 42.281276 -485.51466 0 1310700 -485.51516 -485.51516 0.81459626 -0.14513186 -0.025055292 2.6139759 -485.51516 0 1310800 -485.51516 -485.51516 -2.2094403 -2.3670376 1.6643086 -5.9255919 -485.51516 0 1310900 -485.51516 -485.51516 -0.71428753 0.042325514 -1.2344964 -0.95069168 -485.51516 0 1311000 -485.51516 -485.51516 0.022908776 0.099896692 -0.13492714 0.10375677 -485.51516 0 1311100 -485.51516 -485.51516 -0.003740734 -0.0016123636 -0.0049276974 -0.004682141 -485.51516 0 1311200 -485.51516 -485.51516 -1.1557379e-05 -7.7179452e-05 -9.2519939e-05 0.00013502726 -485.51516 0 1311300 -485.51516 -485.51516 -1.6078449e-08 -2.3021584e-08 -1.4924201e-08 -1.0289563e-08 -485.51516 0 1311400 -485.51516 -485.51516 -4.8318853e-09 -5.39306e-09 -1.6606785e-08 7.5041894e-09 -485.51516 0 1311422 -485.51516 -485.51516 -8.3073284e-09 -8.1013581e-10 -6.3343858e-09 -1.7777464e-08 -485.51516 0 Loop time of 16.4324 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.511880405 -485.515164802 -485.515164802 Force two-norm initial, final = 1.20169 1.98754e-11 Force max component initial, final = 0.994745 1.41444e-11 Final line search alpha, max atom move = 1 1.41444e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.713 | 14.713 | 14.713 | 0.0 | 89.54 Neigh | 0.4425 | 0.4425 | 0.4425 | 0.0 | 2.69 Comm | 0.31824 | 0.31824 | 0.31824 | 0.0 | 1.94 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0018291 | 0.0018291 | 0.0018291 | 0.0 | 0.01 Other | | 0.956 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1311422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311422 -485.64461 -485.64461 -279.63679 745.58874 -247.33887 -1337.1602 -485.64461 0 1311500 -485.64837 -485.64837 39.626902 11.246306 61.526736 46.107666 -485.64837 0 1311600 -485.64842 -485.64842 1.1942219 -1.5307604 1.7365965 3.3768297 -485.64842 0 1311700 -485.64842 -485.64842 -0.77433799 -0.13584922 -0.53188813 -1.6552766 -485.64842 0 1311800 -485.64842 -485.64842 -0.96234566 -0.47581162 -1.5260823 -0.88514306 -485.64842 0 1311900 -485.64842 -485.64842 -0.052199161 -0.081138112 0.02177871 -0.097238082 -485.64842 0 1312000 -485.64842 -485.64842 -0.010308831 -0.0040254645 -0.017730851 -0.009170177 -485.64842 0 1312100 -485.64842 -485.64842 -0.00020551137 -0.0013686704 0.0003494818 0.00040265446 -485.64842 0 1312200 -485.64842 -485.64842 -1.9868956e-08 1.6955676e-07 9.7958554e-08 -3.2712218e-07 -485.64842 0 1312240 -485.64842 -485.64842 -9.0778708e-08 -1.6191355e-07 -2.1196003e-09 -1.0830297e-07 -485.64842 0 Loop time of 16.0987 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.644606159 -485.648419833 -485.648419833 Force two-norm initial, final = 1.2821 1.59291e-10 Force max component initial, final = 1.06357 1.28726e-10 Final line search alpha, max atom move = 1 1.28726e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 87.63 Neigh | 0.44958 | 0.44958 | 0.44958 | 0.0 | 2.79 Comm | 0.37898 | 0.37898 | 0.37898 | 0.0 | 2.35 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.001817 | 0.001817 | 0.001817 | 0.0 | 0.01 Other | | 1.16 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1312240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312240 -485.77782 -485.77782 -277.27192 762.13102 -260.68074 -1333.266 -485.77782 0 1312300 -485.78155 -485.78155 12.198111 34.358004 -8.5724422 10.808771 -485.78155 0 1312400 -485.78167 -485.78167 1.6782119 -0.66098436 2.4525219 3.2430981 -485.78167 0 1312500 -485.78167 -485.78167 1.4662489 4.1899977 -1.6442428 1.8529919 -485.78167 0 1312600 -485.78167 -485.78167 0.2976918 0.37913871 2.9578452 -2.4439085 -485.78167 0 1312700 -485.78167 -485.78167 -0.010422136 -0.18286879 0.032718118 0.11888426 -485.78167 0 1312800 -485.78167 -485.78167 -2.8469372e-05 0.003344648 -0.0026695514 -0.00076050479 -485.78167 0 1312900 -485.78167 -485.78167 1.9894519e-06 -3.8951514e-05 -3.030214e-05 7.522201e-05 -485.78167 0 1313000 -485.78167 -485.78167 -1.5356475e-08 -4.1456938e-07 -2.5435337e-07 6.2285332e-07 -485.78167 0 1313029 -485.78167 -485.78167 -6.9117232e-08 -1.7845565e-09 -8.5524597e-08 -1.2004254e-07 -485.78167 0 Loop time of 15.881 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.777820248 -485.781673838 -485.781673838 Force two-norm initial, final = 1.28701 1.17594e-10 Force max component initial, final = 1.06028 9.54782e-11 Final line search alpha, max atom move = 1 9.54782e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.696 | 13.696 | 13.696 | 0.0 | 86.24 Neigh | 0.81637 | 0.81637 | 0.81637 | 0.0 | 5.14 Comm | 0.3966 | 0.3966 | 0.3966 | 0.0 | 2.50 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.11 Other | | 0.954 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1313029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313029 -485.90096 -485.90096 -258.33923 723.02842 -272.84837 -1225.1977 -485.90096 0 1313100 -485.90417 -485.90417 -34.35994 -50.049657 -43.168911 -9.8612504 -485.90417 0 1313200 -485.90425 -485.90425 5.2427676 5.2722733 5.6686749 4.7873546 -485.90425 0 1313300 -485.90425 -485.90425 -0.42741463 -0.37975599 -0.49916564 -0.40332226 -485.90425 0 1313400 -485.90425 -485.90425 0.12126826 0.15345574 0.11888024 0.091468802 -485.90425 0 1313438 -485.90425 -485.90425 0.032435252 -0.00018238678 0.089751452 0.0077366916 -485.90425 0 Loop time of 8.38017 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.900962013 -485.904254269 -485.904254269 Force two-norm initial, final = 1.19572 9.7197e-05 Force max component initial, final = 0.974154 7.13605e-05 Final line search alpha, max atom move = 1 7.13605e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0411 | 7.0411 | 7.0411 | 0.0 | 84.02 Neigh | 0.55217 | 0.55217 | 0.55217 | 0.0 | 6.59 Comm | 0.27439 | 0.27439 | 0.27439 | 0.0 | 3.27 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.021278 | 0.021278 | 0.021278 | 0.0 | 0.25 Other | | 0.4911 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1313438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313438 -486.00203 -486.00203 -228.43371 599.94399 -277.84559 -1007.3995 -486.00203 0 1313500 -486.00422 -486.00422 24.349193 4.2021381 21.92206 46.923382 -486.00422 0 1313600 -486.00429 -486.00429 -0.33681194 0.22917119 -3.6900225 2.4504155 -486.00429 0 1313700 -486.00429 -486.00429 -1.5546691 -4.7855184 -1.5562193 1.6777303 -486.00429 0 1313800 -486.00429 -486.00429 -0.35536329 -0.1873057 -0.47049949 -0.40828466 -486.00429 0 1313900 -486.00429 -486.00429 0.0048108987 0.013001997 -0.0072384807 0.0086691801 -486.00429 0 1313987 -486.00429 -486.00429 -0.0025914228 -0.0037910267 -0.0031628925 -0.00082034917 -486.00429 0 Loop time of 11.0315 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.002030114 -486.004289817 -486.004289817 Force two-norm initial, final = 0.993677 4.08472e-06 Force max component initial, final = 0.800853 3.01253e-06 Final line search alpha, max atom move = 1 3.01253e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5659 | 9.5659 | 9.5659 | 0.0 | 86.72 Neigh | 0.46308 | 0.46308 | 0.46308 | 0.0 | 4.20 Comm | 0.24861 | 0.24861 | 0.24861 | 0.0 | 2.25 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.017427 | 0.017427 | 0.017427 | 0.0 | 0.16 Other | | 0.7362 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313987 -486.06926 -486.06926 -163.74785 425.57504 -241.06518 -675.7534 -486.06926 0 1314000 -486.07008 -486.07008 16.812111 60.21849 -15.993897 6.211739 -486.07008 0 1314100 -486.07029 -486.07029 2.4453383 13.52749 -11.740441 5.548966 -486.07029 0 1314200 -486.0703 -486.0703 -2.1030224 -0.88371441 -2.8171597 -2.6081932 -486.0703 0 1314300 -486.0703 -486.0703 -0.083946944 -0.13332921 -0.084882628 -0.033628996 -486.0703 0 1314400 -486.0703 -486.0703 -0.051230523 0.022993146 -0.051826604 -0.12485811 -486.0703 0 1314500 -486.0703 -486.0703 -0.00031365906 -0.00045941077 -0.00021998851 -0.00026157791 -486.0703 0 1314600 -486.0703 -486.0703 -3.0024054e-07 1.1336499e-07 -7.2197701e-07 -2.9210961e-07 -486.0703 0 1314625 -486.0703 -486.0703 4.3777747e-06 -2.3728882e-05 3.3632219e-05 3.2299878e-06 -486.0703 0 Loop time of 12.9831 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 = -486.069258486 -486.070295778 -486.070295778 Force two-norm initial, final = 0.68639 3.29915e-08 Force max component initial, final = 0.537129 2.67335e-08 Final line search alpha, max atom move = 1 2.67335e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 88.02 Neigh | 0.48255 | 0.48255 | 0.48255 | 0.0 | 3.72 Comm | 0.35997 | 0.35997 | 0.35997 | 0.0 | 2.77 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.01 Other | | 0.7109 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1314625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314625 -486.09307 -486.09307 -55.927404 239.64481 -179.01484 -228.41218 -486.09307 0 1314700 -486.09324 -486.09324 1.1373647 7.2254148 -15.952263 12.138942 -486.09324 0 1314800 -486.09324 -486.09324 -1.746051 -2.4809402 -1.8533167 -0.90389615 -486.09324 0 1314900 -486.09324 -486.09324 -2.4310049 -3.5368569 -4.4392609 0.68310296 -486.09324 0 1315000 -486.09325 -486.09325 0.91808266 1.6571349 1.0442186 0.052894456 -486.09325 0 1315100 -486.09325 -486.09325 0.07107033 0.063293703 0.11152557 0.038391718 -486.09325 0 1315200 -486.09325 -486.09325 0.010353151 0.037532186 -0.042478409 0.036005675 -486.09325 0 1315300 -486.09325 -486.09325 0.0063536143 0.0025176633 0.011858158 0.0046850219 -486.09325 0 1315333 -486.09325 -486.09325 -0.0020170679 -0.01571871 -0.0030348359 0.012702342 -486.09325 0 Loop time of 14.1423 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.093074403 -486.093245671 -486.093245671 Force two-norm initial, final = 0.30733 1.63158e-05 Force max component initial, final = 0.190466 1.24912e-05 Final line search alpha, max atom move = 1 1.24912e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.395 | 12.395 | 12.395 | 0.0 | 87.64 Neigh | 0.44812 | 0.44812 | 0.44812 | 0.0 | 3.17 Comm | 0.36768 | 0.36768 | 0.36768 | 0.0 | 2.60 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.15 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.16 Other | | 0.8893 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1315333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315333 -486.06868 -486.06868 57.824994 55.257126 -124.34906 242.56691 -486.06868 0 1315400 -486.06884 -486.06884 -7.632683 -15.443403 -9.1683827 1.7137367 -486.06884 0 1315500 -486.06885 -486.06885 0.28440586 2.4443761 -0.64370111 -0.94745746 -486.06885 0 1315600 -486.06885 -486.06885 -0.18205751 -0.40542882 0.091775325 -0.23251905 -486.06885 0 1315700 -486.06885 -486.06885 0.045835165 0.027301682 0.065283018 0.044920793 -486.06885 0 1315800 -486.06885 -486.06885 -0.00019467523 -9.9234677e-05 -0.00030373243 -0.00018105859 -486.06885 0 1315900 -486.06885 -486.06885 1.8023312e-08 -6.0765856e-09 -1.1178654e-08 7.1325175e-08 -486.06885 0 1316000 -486.06885 -486.06885 4.451576e-08 3.7637598e-08 3.4311183e-08 6.1598498e-08 -486.06885 0 1316016 -486.06885 -486.06885 -2.5107338e-08 -1.2978326e-08 -2.9192732e-08 -3.3150956e-08 -486.06885 0 Loop time of 13.4862 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 = -486.068677784 -486.068845979 -486.068845979 Force two-norm initial, final = 0.233578 3.72132e-11 Force max component initial, final = 0.192782 2.63462e-11 Final line search alpha, max atom move = 1 2.63462e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 90.21 Neigh | 0.29181 | 0.29181 | 0.29181 | 0.0 | 2.16 Comm | 0.28112 | 0.28112 | 0.28112 | 0.0 | 2.08 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.01 Other | | 0.7453 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1316016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316016 -485.9974 -485.9974 154.40357 -182.52256 -61.802158 707.53541 -485.9974 0 1316100 -485.9985 -485.9985 -5.9340776 -18.138395 20.636025 -20.299863 -485.9985 0 1316200 -485.99852 -485.99852 3.4842209 1.2315746 6.1886534 3.0324347 -485.99852 0 1316300 -485.99852 -485.99852 -0.013903806 -0.010166349 -0.017058911 -0.01448616 -485.99852 0 1316400 -485.99852 -485.99852 -0.0024528426 -0.0024227714 -0.002248995 -0.0026867613 -485.99852 0 1316469 -485.99852 -485.99852 -1.3090945e-08 -5.0734696e-08 2.206401e-08 -1.0602149e-08 -485.99852 0 Loop time of 9.11926 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 = -485.99740023 -485.998522807 -485.998522807 Force two-norm initial, final = 0.614539 2.26141e-10 Force max component initial, final = 0.562338 4.49077e-11 Final line search alpha, max atom move = 1 4.49077e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9688 | 7.9688 | 7.9688 | 0.0 | 87.38 Neigh | 0.36703 | 0.36703 | 0.36703 | 0.0 | 4.02 Comm | 0.20363 | 0.20363 | 0.20363 | 0.0 | 2.23 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.24 Other | | 0.5582 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1316469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316469 -485.88621 -485.88621 251.93748 -402.18857 14.679979 1143.321 -485.88621 0 1316500 -485.88874 -485.88874 6.2633124 20.874812 13.635982 -15.720856 -485.88874 0 1316600 -485.88894 -485.88894 1.1953778 0.79993493 1.7794535 1.006745 -485.88894 0 1316700 -485.88894 -485.88894 1.9383996 4.4902824 2.375087 -1.0501705 -485.88894 0 1316800 -485.88894 -485.88894 0.0014699939 -0.0031859114 -0.0020081561 0.0096040491 -485.88894 0 1316834 -485.88894 -485.88894 0.00041294868 -0.010241403 -0.0023545149 0.013834764 -485.88894 0 Loop time of 7.55169 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.886213576 -485.888941352 -485.888941352 Force two-norm initial, final = 1.01005 1.43266e-05 Force max component initial, final = 0.908775 1.09951e-05 Final line search alpha, max atom move = 1 1.09951e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5532 | 6.5532 | 6.5532 | 0.0 | 86.78 Neigh | 0.51359 | 0.51359 | 0.51359 | 0.0 | 6.80 Comm | 0.21447 | 0.21447 | 0.21447 | 0.0 | 2.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.01 Other | | 0.2695 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1316834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316834 -485.74632 -485.74632 300.19711 -588.66979 59.267057 1429.9941 -485.74632 0 1316900 -485.75046 -485.75046 24.040914 -56.964534 64.788396 64.298882 -485.75046 0 1317000 -485.75058 -485.75058 1.3036188 1.4719021 0.80135098 1.6376033 -485.75058 0 1317100 -485.75058 -485.75058 0.040149537 0.075769085 -0.020408276 0.065087802 -485.75058 0 1317200 -485.75058 -485.75058 -3.6017785e-05 0.00094322941 -0.0052384028 0.00418712 -485.75058 0 1317300 -485.75058 -485.75058 -3.3208216e-06 -4.8496404e-06 -4.8461429e-06 -2.666814e-07 -485.75058 0 1317400 -485.75058 -485.75058 -5.3946623e-08 -8.6791905e-08 -5.1524029e-08 -2.3523937e-08 -485.75058 0 1317500 -485.75058 -485.75058 -1.356274e-09 -1.5205946e-09 -3.8584751e-09 1.3102477e-09 -485.75058 0 1317517 -485.75058 -485.75058 1.7350062e-09 1.9041722e-09 1.1332197e-09 2.1676269e-09 -485.75058 0 Loop time of 13.7306 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 = -485.746320828 -485.750577765 -485.750577765 Force two-norm initial, final = 1.28875 5.33485e-12 Force max component initial, final = 1.13681 1.72292e-12 Final line search alpha, max atom move = 1 1.72292e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.955 | 11.955 | 11.955 | 0.0 | 87.07 Neigh | 0.50833 | 0.50833 | 0.50833 | 0.0 | 3.70 Comm | 0.41923 | 0.41923 | 0.41923 | 0.0 | 3.05 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.042283 | 0.042283 | 0.042283 | 0.0 | 0.31 Other | | 0.8053 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1317517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317517 -485.59008 -485.59008 344.02628 -713.18053 99.191057 1646.0683 -485.59008 0 1317600 -485.59542 -485.59542 -42.644566 33.022955 -127.12956 -33.827092 -485.59542 0 1317700 -485.59547 -485.59547 -1.2116645 -1.5425063 -2.4977023 0.40521496 -485.59547 0 1317800 -485.59547 -485.59547 -0.20977804 -0.8206843 0.5899608 -0.39861061 -485.59547 0 1317900 -485.59547 -485.59547 -0.0012033678 -0.28643354 -0.2084673 0.49129074 -485.59547 0 1317990 -485.59547 -485.59547 -1.8416794e-06 8.8456236e-05 -0.00015806458 6.408331e-05 -485.59547 0 Loop time of 9.77522 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.590078297 -485.59546638 -485.59546638 Force two-norm initial, final = 1.49276 5.38283e-07 Force max component initial, final = 1.30882 1.65031e-07 Final line search alpha, max atom move = 1 1.65031e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4966 | 8.4966 | 8.4966 | 0.0 | 86.92 Neigh | 0.47819 | 0.47819 | 0.47819 | 0.0 | 4.89 Comm | 0.23688 | 0.23688 | 0.23688 | 0.0 | 2.42 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.01 Other | | 0.5623 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1317990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317990 -485.42949 -485.42949 338.2613 -782.53337 117.80689 1679.5104 -485.42949 0 1318000 -485.43393 -485.43393 70.349551 109.29225 30.48191 71.27449 -485.43393 0 1318100 -485.43513 -485.43513 -1.8376562 -7.1423948 4.6988207 -3.0693946 -485.43513 0 1318200 -485.43516 -485.43516 0.47919468 2.9103284 -1.632887 0.16014267 -485.43516 0 1318300 -485.43516 -485.43516 0.19752184 -0.052294779 0.33067283 0.31418746 -485.43516 0 1318400 -485.43516 -485.43516 0.0093307153 0.076228546 -0.088125547 0.039889147 -485.43516 0 1318469 -485.43516 -485.43516 -0.00043471838 0.00015940313 -0.0011998651 -0.00026369316 -485.43516 0 Loop time of 9.70988 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.429488787 -485.43515728 -485.43515728 Force two-norm initial, final = 1.54304 3.20612e-06 Force max component initial, final = 1.33569 9.54337e-07 Final line search alpha, max atom move = 1 9.54337e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3933 | 8.3933 | 8.3933 | 0.0 | 86.44 Neigh | 0.5658 | 0.5658 | 0.5658 | 0.0 | 5.83 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 2.09 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.22 Other | | 0.5263 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1318469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318469 -485.27458 -485.27458 350.26512 -762.04325 147.66337 1665.1753 -485.27458 0 1318500 -485.27948 -485.27948 -5.292408 -19.932352 -0.10058991 4.1557183 -485.27948 0 1318600 -485.27991 -485.27991 -1.3345718 -2.952434 5.1091461 -6.1604274 -485.27991 0 1318700 -485.27992 -485.27992 0.38036937 -0.738231 -1.2163881 3.0957272 -485.27992 0 1318800 -485.27992 -485.27992 1.2478927 2.8768642 0.96126039 -0.094446504 -485.27992 0 1318881 -485.27992 -485.27992 0.011700519 0.072298011 0.0018959638 -0.039092419 -485.27992 0 Loop time of 8.5488 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.274576106 -485.279916445 -485.279916445 Force two-norm initial, final = 1.5252 6.56786e-05 Force max component initial, final = 1.32459 5.75387e-05 Final line search alpha, max atom move = 1 5.75387e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1322 | 7.1322 | 7.1322 | 0.0 | 83.43 Neigh | 0.69208 | 0.69208 | 0.69208 | 0.0 | 8.10 Comm | 0.23573 | 0.23573 | 0.23573 | 0.0 | 2.76 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.01 Other | | 0.4877 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1318881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318881 -485.13348 -485.13348 302.65227 -719.20605 113.66976 1513.4931 -485.13348 0 1318900 -485.13745 -485.13745 -49.879108 6.3343135 -69.949652 -86.021986 -485.13745 0 1319000 -485.1379 -485.1379 -0.23664904 1.9698314 -4.4743422 1.7945637 -485.1379 0 1319100 -485.1379 -485.1379 1.2741149 -0.73909363 4.5391462 0.022292044 -485.1379 0 1319200 -485.1379 -485.1379 -0.52039906 -0.77156669 0.8040073 -1.5936378 -485.1379 0 1319300 -485.1379 -485.1379 -0.12725468 -0.0025449393 -0.19066799 -0.18855112 -485.1379 0 1319400 -485.1379 -485.1379 -0.0044895927 -0.093855761 0.012033552 0.068353431 -485.1379 0 1319500 -485.1379 -485.1379 0.0066502598 -0.028102332 -0.0015020306 0.049555142 -485.1379 0 1319516 -485.1379 -485.1379 -0.0020816358 -0.0071330595 0.01894574 -0.018057588 -485.1379 0 Loop time of 12.7022 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.133480775 -485.137901071 -485.137901071 Force two-norm initial, final = 1.39432 2.36304e-05 Force max component initial, final = 1.2042 1.50758e-05 Final line search alpha, max atom move = 1 1.50758e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.179 | 11.179 | 11.179 | 0.0 | 88.01 Neigh | 0.4127 | 0.4127 | 0.4127 | 0.0 | 3.25 Comm | 0.31692 | 0.31692 | 0.31692 | 0.0 | 2.50 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.17 Other | | 0.7713 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1319516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319516 -485.01237 -485.01237 259.58111 -629.34994 100.08546 1308.0078 -485.01237 0 1319600 -485.01561 -485.01561 0.85014101 -16.913671 3.8769053 15.587189 -485.01561 0 1319700 -485.01563 -485.01563 -1.4959143 -1.3204053 -1.7704833 -1.3968544 -485.01563 0 1319800 -485.01563 -485.01563 0.22602332 -0.38724506 0.41112006 0.65419495 -485.01563 0 1319900 -485.01563 -485.01563 0.0065008724 0.031016028 -0.016486918 0.0049735076 -485.01563 0 1320000 -485.01563 -485.01563 -1.6785817e-06 -7.7606507e-06 -9.2241115e-06 1.1949017e-05 -485.01563 0 1320100 -485.01563 -485.01563 -1.8066952e-08 -1.0454592e-07 -1.8540238e-08 6.8885301e-08 -485.01563 0 1320200 -485.01563 -485.01563 1.2458539e-08 2.3633565e-08 7.8000874e-09 5.9419651e-09 -485.01563 0 1320245 -485.01563 -485.01563 3.2995378e-09 8.3683175e-09 3.8854656e-09 -2.3551697e-09 -485.01563 0 Loop time of 14.5501 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 = -485.012372955 -485.015626141 -485.015626141 Force two-norm initial, final = 1.20752 8.38864e-12 Force max component initial, final = 1.04093 6.66208e-12 Final line search alpha, max atom move = 1 6.66208e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 87.47 Neigh | 0.49155 | 0.49155 | 0.49155 | 0.0 | 3.38 Comm | 0.32128 | 0.32128 | 0.32128 | 0.0 | 2.21 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.15 Other | | 0.9885 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1320245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320245 -484.91563 -484.91563 237.99618 -485.61563 94.229421 1105.3747 -484.91563 0 1320300 -484.91775 -484.91775 -3.0611318 -7.093605 -5.2328194 3.1430289 -484.91775 0 1320400 -484.91779 -484.91779 -0.2077306 4.3156907 1.2248601 -6.1637426 -484.91779 0 1320500 -484.91779 -484.91779 0.061005241 -0.66050429 0.14052924 0.70299078 -484.91779 0 1320600 -484.91779 -484.91779 0.48221945 0.097742227 1.2385197 0.11039646 -484.91779 0 1320700 -484.91779 -484.91779 0.00056306878 -0.0019701222 0.0051420499 -0.0014827213 -484.91779 0 1320800 -484.91779 -484.91779 2.7580897e-07 -6.9769771e-07 -8.5958529e-07 2.3847099e-06 -484.91779 0 1320891 -484.91779 -484.91779 2.4200836e-07 -1.7946194e-08 -9.395547e-08 8.3792675e-07 -484.91779 0 Loop time of 12.937 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.915626449 -484.917794069 -484.917794069 Force two-norm initial, final = 1.00271 7.43569e-10 Force max component initial, final = 0.87983 6.66903e-10 Final line search alpha, max atom move = 1 6.66903e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 88.85 Neigh | 0.35785 | 0.35785 | 0.35785 | 0.0 | 2.77 Comm | 0.30576 | 0.30576 | 0.30576 | 0.0 | 2.36 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.7778 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1320891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320891 -484.84615 -484.84615 169.16922 -357.45644 72.734925 792.22918 -484.84615 0 1320900 -484.84702 -484.84702 -41.375144 126.49994 -123.60432 -127.02105 -484.84702 0 1321000 -484.84728 -484.84728 3.3897539 16.772235 0.755824 -7.358797 -484.84728 0 1321100 -484.84728 -484.84728 1.2535501 3.0163377 -1.5261381 2.2704506 -484.84728 0 1321200 -484.84728 -484.84728 0.61453843 0.011388389 1.1393097 0.69291717 -484.84728 0 1321300 -484.84728 -484.84728 0.0049850562 -0.0058916213 -0.013820273 0.034667062 -484.84728 0 1321400 -484.84728 -484.84728 0.0043779132 0.013152798 0.00199005 -0.0020091081 -484.84728 0 1321407 -484.84728 -484.84728 -0.0023243961 0.000140968 -0.015570713 0.0084565572 -484.84728 0 Loop time of 10.2946 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.846148835 -484.847282949 -484.847282949 Force two-norm initial, final = 0.722232 1.41522e-05 Force max component initial, final = 0.630683 1.23965e-05 Final line search alpha, max atom move = 1 1.23965e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9845 | 8.9845 | 8.9845 | 0.0 | 87.27 Neigh | 0.3905 | 0.3905 | 0.3905 | 0.0 | 3.79 Comm | 0.26166 | 0.26166 | 0.26166 | 0.0 | 2.54 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.21 Other | | 0.6362 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1321407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321407 -484.80579 -484.80579 95.361769 -208.73182 33.507386 461.30974 -484.80579 0 1321500 -484.80618 -484.80618 5.3879557 9.3637729 1.420373 5.3797212 -484.80618 0 1321600 -484.80618 -484.80618 0.058238759 0.67390074 -2.1692695 1.670085 -484.80618 0 1321700 -484.80618 -484.80618 0.0069918356 0.019858894 -0.065141778 0.06625839 -484.80618 0 1321800 -484.80618 -484.80618 5.5400957e-05 -0.00040238674 -0.00032020577 0.00088879539 -484.80618 0 1321865 -484.80618 -484.80618 -7.4508096e-07 -7.3211685e-07 -7.5634772e-07 -7.4677832e-07 -484.80618 0 Loop time of 8.96771 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.805787644 -484.806181732 -484.806181732 Force two-norm initial, final = 0.420692 1.43382e-09 Force max component initial, final = 0.367287 6.02215e-10 Final line search alpha, max atom move = 1 6.02215e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9527 | 7.9527 | 7.9527 | 0.0 | 88.68 Neigh | 0.29079 | 0.29079 | 0.29079 | 0.0 | 3.24 Comm | 0.21416 | 0.21416 | 0.21416 | 0.0 | 2.39 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.01 Other | | 0.5089 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1321865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321865 -484.79549 -484.79549 31.773395 -46.225644 5.1920775 136.35375 -484.79549 0 1321900 -484.79553 -484.79553 1.2457715 0.92647924 0.8289017 1.9819334 -484.79553 0 1322000 -484.79554 -484.79554 0.041628061 0.62751691 0.40412643 -0.90675915 -484.79554 0 1322100 -484.79554 -484.79554 0.92467812 1.5952983 1.4393721 -0.26063602 -484.79554 0 1322200 -484.79554 -484.79554 0.49848167 0.81020207 0.5466776 0.13856534 -484.79554 0 1322300 -484.79554 -484.79554 0.091356929 0.10947661 0.098877258 0.06571692 -484.79554 0 1322400 -484.79554 -484.79554 -0.019113148 -0.05678804 -0.04416326 0.043611855 -484.79554 0 1322500 -484.79554 -484.79554 -0.00012550485 0.00012294888 -0.00058822569 8.8762257e-05 -484.79554 0 1322600 -484.79554 -484.79554 9.7757029e-06 7.6227891e-06 3.4068705e-05 -1.2364385e-05 -484.79554 0 1322700 -484.79554 -484.79554 8.2848851e-08 2.5153352e-07 -1.0037546e-07 9.738849e-08 -484.79554 0 1322800 -484.79554 -484.79554 8.3885106e-09 2.1116021e-08 -1.4812363e-08 1.8861874e-08 -484.79554 0 1322829 -484.79554 -484.79554 9.9537443e-09 2.1724499e-08 1.5039453e-08 -6.9027185e-09 -484.79554 0 Loop time of 18.5071 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.795494184 -484.795535508 -484.795535508 Force two-norm initial, final = 0.120802 2.21112e-11 Force max component initial, final = 0.10857 1.72984e-11 Final line search alpha, max atom move = 1 1.72984e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.786 | 16.786 | 16.786 | 0.0 | 90.70 Neigh | 0.14814 | 0.14814 | 0.14814 | 0.0 | 0.80 Comm | 0.55829 | 0.55829 | 0.55829 | 0.0 | 3.02 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.038737 | 0.038737 | 0.038737 | 0.0 | 0.21 Other | | 0.9753 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1322829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322829 -484.81544 -484.81544 -35.546367 120.196 -12.167939 -214.66716 -484.81544 0 1322900 -484.81554 -484.81554 -0.93370203 -0.96954633 3.671385 -5.5029448 -484.81554 0 1323000 -484.81554 -484.81554 1.2065932 -1.4527294 2.1251711 2.9473378 -484.81554 0 1323100 -484.81554 -484.81554 0.5606764 0.59035306 0.98523808 0.10643806 -484.81554 0 1323200 -484.81554 -484.81554 -0.44560865 -1.3423217 0.68405962 -0.67856388 -484.81554 0 1323300 -484.81554 -484.81554 -0.056967763 -0.031620187 -0.092883734 -0.046399367 -484.81554 0 1323400 -484.81554 -484.81554 -8.0910729e-05 -0.0020901647 0.00071044356 0.0011369889 -484.81554 0 1323500 -484.81554 -484.81554 -1.1900026e-05 -1.5903412e-05 -3.3997142e-05 1.4200476e-05 -484.81554 0 1323578 -484.81554 -484.81554 4.1603721e-07 4.5789061e-07 8.0276604e-07 -1.254502e-08 -484.81554 0 Loop time of 14.494 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.815443431 -484.815544587 -484.815544587 Force two-norm initial, final = 0.204841 1.06641e-09 Force max component initial, final = 0.170929 6.39196e-10 Final line search alpha, max atom move = 1 6.39196e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 89.30 Neigh | 0.22093 | 0.22093 | 0.22093 | 0.0 | 1.52 Comm | 0.41262 | 0.41262 | 0.41262 | 0.0 | 2.85 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.14 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.01 Other | | 0.8944 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1323578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323578 -484.86521 -484.86521 -97.037517 269.9886 -44.892862 -516.20829 -484.86521 0 1323600 -484.86569 -484.86569 -12.117167 19.814799 -25.91465 -30.251649 -484.86569 0 1323700 -484.86575 -484.86575 6.8715936 -2.5243005 11.2244 11.914681 -484.86575 0 1323800 -484.86575 -484.86575 0.57547474 -0.80016501 2.3505177 0.17607157 -484.86575 0 1323900 -484.86575 -484.86575 0.47829714 0.90319946 -1.0580662 1.5897581 -484.86575 0 1324000 -484.86575 -484.86575 -0.22186053 -0.097295994 -0.46090077 -0.10738484 -484.86575 0 1324100 -484.86575 -484.86575 0.00052553528 0.00091442657 0.0013219957 -0.00065981644 -484.86575 0 1324159 -484.86575 -484.86575 9.8298022e-06 4.3885696e-06 -2.9534867e-06 2.8054324e-05 -484.86575 0 Loop time of 11.7515 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.865209346 -484.865752745 -484.865752745 Force two-norm initial, final = 0.485168 2.53613e-08 Force max component initial, final = 0.411021 2.23386e-08 Final line search alpha, max atom move = 1 2.23386e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9527 | 9.9527 | 9.9527 | 0.0 | 84.69 Neigh | 0.61123 | 0.61123 | 0.61123 | 0.0 | 5.20 Comm | 0.20838 | 0.20838 | 0.20838 | 0.0 | 1.77 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.01 Other | | 0.9776 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1324159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324159 -484.94329 -484.94329 -178.03088 379.07095 -68.698485 -844.46511 -484.94329 0 1324200 -484.94457 -484.94457 -39.445507 -69.491326 -11.348485 -37.496711 -484.94457 0 1324300 -484.94465 -484.94465 0.01210297 0.46936912 1.5383265 -1.9713867 -484.94465 0 1324400 -484.94465 -484.94465 -1.3457211 -2.2008135 -0.67002791 -1.1663219 -484.94465 0 1324500 -484.94465 -484.94465 0.009593348 -0.018910574 0.14208551 -0.094394894 -484.94465 0 1324600 -484.94465 -484.94465 -0.00011792198 -0.00064284858 0.00077879701 -0.00048971436 -484.94465 0 1324700 -484.94465 -484.94465 8.676383e-05 0.00032810314 -2.8529375e-05 -3.9282272e-05 -484.94465 0 1324764 -484.94465 -484.94465 -4.7456409e-08 -1.3651317e-07 -1.1385447e-08 5.5293903e-09 -484.94465 0 Loop time of 11.9544 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 = -484.943293071 -484.944652612 -484.944652612 Force two-norm initial, final = 0.769547 1.42826e-09 Force max component initial, final = 0.672341 3.49531e-10 Final line search alpha, max atom move = 1 3.49531e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 86.77 Neigh | 0.47934 | 0.47934 | 0.47934 | 0.0 | 4.01 Comm | 0.45701 | 0.45701 | 0.45701 | 0.0 | 3.82 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.01 Other | | 0.6435 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1324764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324764 -485.04761 -485.04761 -224.74272 508.48531 -77.022319 -1105.6911 -485.04761 0 1324800 -485.04979 -485.04979 -29.42365 1.688258 -37.186838 -52.772371 -485.04979 0 1324900 -485.04998 -485.04998 -1.038675 -5.5254785 9.231031 -6.8215775 -485.04998 0 1325000 -485.04999 -485.04999 2.365156 1.6454265 3.757227 1.6928144 -485.04999 0 1325100 -485.04999 -485.04999 -1.0876802 -1.5902182 -0.7446342 -0.92818833 -485.04999 0 1325200 -485.04999 -485.04999 -0.020225739 -0.023007387 -0.019428843 -0.018240987 -485.04999 0 1325268 -485.04999 -485.04999 -6.310806e-05 0.00024906255 -0.00027585268 -0.00016253404 -485.04999 0 Loop time of 10.2707 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.04761291 -485.049989536 -485.049989536 Force two-norm initial, final = 1.01122 4.02681e-07 Force max component initial, final = 0.88021 2.19578e-07 Final line search alpha, max atom move = 1 2.19578e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5804 | 8.5804 | 8.5804 | 0.0 | 83.54 Neigh | 0.67762 | 0.67762 | 0.67762 | 0.0 | 6.60 Comm | 0.38254 | 0.38254 | 0.38254 | 0.0 | 3.72 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.041884 | 0.041884 | 0.041884 | 0.0 | 0.41 Other | | 0.5881 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 85 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 : 1325268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325268 -485.17476 -485.17476 -254.75988 640.72188 -89.088115 -1315.9134 -485.17476 0 1325300 -485.17789 -485.17789 5.7244237 115.47386 28.465334 -126.76593 -485.17789 0 1325400 -485.17822 -485.17822 12.812428 19.093494 9.8823101 9.4614807 -485.17822 0 1325500 -485.17823 -485.17823 -0.074899018 -1.2304283 0.74299886 0.2627324 -485.17823 0 1325600 -485.17823 -485.17823 -0.24751535 0.16774307 -0.55445451 -0.35583462 -485.17823 0 1325700 -485.17823 -485.17823 -0.038239936 -0.050806985 -0.040431642 -0.023481182 -485.17823 0 1325800 -485.17823 -485.17823 -0.0012778689 -0.001534645 -0.00085828211 -0.0014406794 -485.17823 0 1325900 -485.17823 -485.17823 -0.00010291536 -8.337969e-05 -0.00013109657 -9.4269827e-05 -485.17823 0 1326000 -485.17823 -485.17823 1.2280845e-07 1.0285505e-06 -1.0211681e-06 3.610429e-07 -485.17823 0 1326100 -485.17823 -485.17823 -5.8066622e-08 -3.6847986e-08 -5.9337511e-08 -7.8014369e-08 -485.17823 0 1326169 -485.17823 -485.17823 8.9346922e-09 3.9626917e-09 -1.3429097e-08 3.6270482e-08 -485.17823 0 Loop time of 18.2536 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.17475847 -485.178231943 -485.178231943 Force two-norm initial, final = 1.21593 3.20318e-11 Force max component initial, final = 1.04739 2.88726e-11 Final line search alpha, max atom move = 1 2.88726e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.277 | 15.277 | 15.277 | 0.0 | 83.69 Neigh | 1.1233 | 1.1233 | 1.1233 | 0.0 | 6.15 Comm | 0.53738 | 0.53738 | 0.53738 | 0.0 | 2.94 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.12 Other | | 1.293 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326169 -485.31996 -485.31996 -310.30035 678.86355 -99.761189 -1510.0034 -485.31996 0 1326200 -485.3241 -485.3241 116.15753 93.202343 -89.687039 344.95727 -485.3241 0 1326300 -485.32451 -485.32451 1.9232517 4.947753 -6.0054032 6.8274051 -485.32451 0 1326400 -485.32452 -485.32452 0.3811693 1.0458122 -3.5886074 3.686303 -485.32452 0 1326500 -485.32452 -485.32452 1.5505807 1.7903166 1.6218856 1.2395399 -485.32452 0 1326600 -485.32452 -485.32452 -0.058264432 -0.021223811 0.02589085 -0.17946034 -485.32452 0 1326664 -485.32452 -485.32452 0.019881899 0.022445958 0.012883405 0.024316333 -485.32452 0 Loop time of 10.037 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.319955362 -485.32451974 -485.32451974 Force two-norm initial, final = 1.37547 3.32884e-05 Force max component initial, final = 1.20165 1.93534e-05 Final line search alpha, max atom move = 1 1.93534e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.779 | 8.779 | 8.779 | 0.0 | 87.47 Neigh | 0.58566 | 0.58566 | 0.58566 | 0.0 | 5.84 Comm | 0.2259 | 0.2259 | 0.2259 | 0.0 | 2.25 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.4451 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1326664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326664 -485.47686 -485.47686 -351.76748 696.96706 -134.15728 -1618.1122 -485.47686 0 1326700 -485.48178 -485.48178 -26.081393 6.7332538 -72.885861 -12.091571 -485.48178 0 1326800 -485.48217 -485.48217 11.619052 8.70174 13.143103 13.012314 -485.48217 0 1326900 -485.48218 -485.48218 -1.7068961 0.45756858 -0.088668614 -5.4895881 -485.48218 0 1327000 -485.48218 -485.48218 0.040656871 0.033590468 0.056827124 0.03155302 -485.48218 0 1327100 -485.48218 -485.48218 -0.0045195171 -0.0078916753 -0.0024117199 -0.003255156 -485.48218 0 1327198 -485.48218 -485.48218 -3.6964738e-05 -4.705529e-05 -2.5071603e-05 -3.8767322e-05 -485.48218 0 Loop time of 10.8139 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.476861377 -485.482183288 -485.482183288 Force two-norm initial, final = 1.46576 6.52909e-08 Force max component initial, final = 1.2874 3.74195e-08 Final line search alpha, max atom move = 1 3.74195e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2408 | 9.2408 | 9.2408 | 0.0 | 85.45 Neigh | 0.63719 | 0.63719 | 0.63719 | 0.0 | 5.89 Comm | 0.3841 | 0.3841 | 0.3841 | 0.0 | 3.55 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.01 Other | | 0.5504 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1327198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327198 -485.63676 -485.63676 -346.05578 706.17869 -115.57439 -1628.7716 -485.63676 0 1327200 -485.63729 -485.63729 -374.16301 -607.54374 -404.54513 -110.40017 -485.63729 0 1327300 -485.64223 -485.64223 -3.7465814 0.70404686 -23.941436 11.997645 -485.64223 0 1327400 -485.64226 -485.64226 -1.4989867 -7.3567057 3.7917214 -0.93197575 -485.64226 0 1327500 -485.64226 -485.64226 -0.83503387 -0.79511344 -0.85346269 -0.85652549 -485.64226 0 1327600 -485.64226 -485.64226 -0.016103154 -0.014073568 -0.011355021 -0.022880874 -485.64226 0 1327700 -485.64226 -485.64226 5.3846781e-06 3.9883137e-06 6.5086042e-06 5.6571163e-06 -485.64226 0 1327800 -485.64226 -485.64226 2.4889087e-08 1.4183543e-09 4.1698911e-08 3.1549997e-08 -485.64226 0 1327890 -485.64226 -485.64226 -1.8379486e-10 -1.1185408e-08 7.7909633e-09 2.84306e-09 -485.64226 0 Loop time of 13.8341 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.636755744 -485.642259484 -485.642259484 Force two-norm initial, final = 1.47582 1.20021e-11 Force max component initial, final = 1.29558 8.89265e-12 Final line search alpha, max atom move = 1 8.89265e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.121 | 12.121 | 12.121 | 0.0 | 87.61 Neigh | 0.68119 | 0.68119 | 0.68119 | 0.0 | 4.92 Comm | 0.36032 | 0.36032 | 0.36032 | 0.0 | 2.60 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.6702 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1327890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327890 -485.78898 -485.78898 -322.77147 628.32159 -80.367902 -1516.2681 -485.78898 0 1327900 -485.79248 -485.79248 237.27285 398.70396 -362.11876 675.23336 -485.79248 0 1328000 -485.79385 -485.79385 10.332368 24.791525 21.338092 -15.132514 -485.79385 0 1328100 -485.79389 -485.79389 3.5345258 0.74464985 0.1691525 9.6897751 -485.79389 0 1328200 -485.79389 -485.79389 -0.9416435 0.68102019 -1.499876 -2.0060747 -485.79389 0 1328300 -485.79389 -485.79389 -0.24897678 0.33196813 -0.21071321 -0.86818526 -485.79389 0 1328400 -485.79389 -485.79389 -0.0016007277 -0.0012673767 0.0043140151 -0.0078488217 -485.79389 0 1328427 -485.79389 -485.79389 0.0021588675 0.0030929599 -0.0068463984 0.010230041 -485.79389 0 Loop time of 10.9211 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.788981657 -485.793889089 -485.793889089 Force two-norm initial, final = 1.36546 1.01489e-05 Force max component initial, final = 1.20581 8.13682e-06 Final line search alpha, max atom move = 1 8.13682e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1021 | 9.1021 | 9.1021 | 0.0 | 83.34 Neigh | 0.6863 | 0.6863 | 0.6863 | 0.0 | 6.28 Comm | 0.44631 | 0.44631 | 0.44631 | 0.0 | 4.09 Output | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.19 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.01 Other | | 0.6646 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1328427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328427 -485.92149 -485.92149 -288.65365 490.43315 -57.608948 -1298.7852 -485.92149 0 1328500 -485.92504 -485.92504 -131.93463 -180.64566 -140.56566 -74.592553 -485.92504 0 1328600 -485.92519 -485.92519 -2.2223899 -2.9627765 -8.5693314 4.8649382 -485.92519 0 1328700 -485.92519 -485.92519 0.2088184 -0.70401456 1.9037106 -0.57324079 -485.92519 0 1328800 -485.92519 -485.92519 0.19185268 0.45312178 -0.30488755 0.42732382 -485.92519 0 1328900 -485.92519 -485.92519 0.4375864 0.23267416 0.60801527 0.47206977 -485.92519 0 1329000 -485.92519 -485.92519 0.088501631 0.019553967 0.13289001 0.11306092 -485.92519 0 1329100 -485.92519 -485.92519 0.011999152 0.038304428 0.012317145 -0.014624115 -485.92519 0 1329200 -485.92519 -485.92519 0.00021395996 0.00019918121 0.00019271677 0.00024998191 -485.92519 0 1329234 -485.92519 -485.92519 -0.00014379978 -0.00015253834 -0.00017598698 -0.00010287403 -485.92519 0 Loop time of 15.833 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.921492899 -485.925193351 -485.925193351 Force two-norm initial, final = 1.15703 2.93614e-07 Force max component initial, final = 1.03264 1.39909e-07 Final line search alpha, max atom move = 1 1.39909e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.686 | 13.686 | 13.686 | 0.0 | 86.44 Neigh | 0.46428 | 0.46428 | 0.46428 | 0.0 | 2.93 Comm | 0.5266 | 0.5266 | 0.5266 | 0.0 | 3.33 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.11 Other | | 1.138 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1329234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329234 -486.02243 -486.02243 -216.09907 337.85772 3.6184155 -989.77335 -486.02243 0 1329300 -486.0245 -486.0245 8.1275688 37.464541 16.792092 -29.873926 -486.0245 0 1329400 -486.02459 -486.02459 -12.395515 -16.132473 -16.222712 -4.8313598 -486.02459 0 1329500 -486.02459 -486.02459 0.14870551 1.8832997 -0.52977648 -0.90740672 -486.02459 0 1329600 -486.02459 -486.02459 0.076389978 0.089732636 0.073978966 0.065458333 -486.02459 0 1329700 -486.02459 -486.02459 4.5070729e-05 0.0016850636 -0.001779216 0.00022936467 -486.02459 0 1329798 -486.02459 -486.02459 -1.7611632e-05 4.4018126e-05 7.2732189e-05 -0.00016958521 -486.02459 0 Loop time of 11.4645 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.022426284 -486.02459264 -486.02459264 Force two-norm initial, final = 0.871551 1.51508e-07 Force max component initial, final = 0.786808 1.34826e-07 Final line search alpha, max atom move = 1 1.34826e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7725 | 9.7725 | 9.7725 | 0.0 | 85.24 Neigh | 0.68477 | 0.68477 | 0.68477 | 0.0 | 5.97 Comm | 0.3677 | 0.3677 | 0.3677 | 0.0 | 3.21 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.01 Other | | 0.6381 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329798 -486.08171 -486.08171 -128.52713 118.08488 55.499888 -559.16616 -486.08171 0 1329800 -486.08177 -486.08177 -148.62145 -225.06748 -203.07092 -17.725949 -486.08177 0 1329900 -486.08244 -486.08244 -6.115268 8.2856106 -19.778632 -6.852782 -486.08244 0 1330000 -486.08244 -486.08244 0.23057552 6.292754 -5.1483902 -0.45263729 -486.08244 0 1330100 -486.08244 -486.08244 1.1793664 4.0467452 0.067726235 -0.57637229 -486.08244 0 1330200 -486.08244 -486.08244 -0.077197401 -0.073351813 -0.10867383 -0.04956656 -486.08244 0 1330300 -486.08244 -486.08244 -0.0005221445 -0.010132793 -0.0049574235 0.013523783 -486.08244 0 1330400 -486.08244 -486.08244 0.017566454 0.022216286 0.012136674 0.018346401 -486.08244 0 1330500 -486.08244 -486.08244 -0.00057266086 -0.00090944603 -0.00052673573 -0.00028180084 -486.08244 0 1330551 -486.08244 -486.08244 3.7558162e-06 -0.00036136349 0.00033596809 3.6662844e-05 -486.08244 0 Loop time of 14.7983 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.081711207 -486.08244352 -486.08244352 Force two-norm initial, final = 0.481966 4.1915e-07 Force max component initial, final = 0.444442 2.87181e-07 Final line search alpha, max atom move = 1 2.87181e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.215 | 13.215 | 0.0 | 89.30 Neigh | 0.58919 | 0.58919 | 0.58919 | 0.0 | 3.98 Comm | 0.40408 | 0.40408 | 0.40408 | 0.0 | 2.73 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.01 Other | | 0.5881 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1330551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330551 -486.09309 -486.09309 -19.899948 -91.856979 132.60002 -100.44289 -486.09309 0 1330600 -486.09315 -486.09315 2.2072741 17.728941 -7.4275649 -3.6795535 -486.09315 0 1330700 -486.09316 -486.09316 -1.2405076 2.1613323 -2.0872147 -3.7956405 -486.09316 0 1330800 -486.09316 -486.09316 -0.39610898 -0.30620018 0.085461699 -0.96758846 -486.09316 0 1330900 -486.09316 -486.09316 0.021815882 -0.026214644 0.057077266 0.034585025 -486.09316 0 1331000 -486.09316 -486.09316 9.4668232e-06 9.5678115e-06 9.1381088e-06 9.6945495e-06 -486.09316 0 1331100 -486.09316 -486.09316 2.4697509e-09 1.3101629e-08 6.0227481e-09 -1.1715125e-08 -486.09316 0 1331113 -486.09316 -486.09316 1.3482418e-08 2.5225911e-08 2.6055605e-08 -1.0834263e-08 -486.09316 0 Loop time of 10.7964 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.093093083 -486.093158299 -486.093158299 Force two-norm initial, final = 0.157596 3.85428e-11 Force max component initial, final = 0.105386 2.07069e-11 Final line search alpha, max atom move = 1 2.07069e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7042 | 9.7042 | 9.7042 | 0.0 | 89.88 Neigh | 0.18363 | 0.18363 | 0.18363 | 0.0 | 1.70 Comm | 0.22577 | 0.22577 | 0.22577 | 0.0 | 2.09 Output | 0.037012 | 0.037012 | 0.037012 | 0.0 | 0.34 Modify | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.16 Other | | 0.6283 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1331113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331113 -486.05674 -486.05674 89.618086 -301.78807 200.03841 370.60391 -486.05674 0 1331200 -486.0571 -486.0571 6.2812079 16.012015 6.8657628 -4.0341544 -486.0571 0 1331300 -486.0571 -486.0571 0.27759335 -0.81911077 3.5102396 -1.8583488 -486.0571 0 1331400 -486.0571 -486.0571 0.17574051 0.081331306 0.3859182 0.059972012 -486.0571 0 1331500 -486.0571 -486.0571 -0.045360555 -0.036516533 -0.039919908 -0.059645224 -486.0571 0 1331600 -486.0571 -486.0571 -0.00017000457 -0.00011486823 -0.00013512933 -0.00026001614 -486.0571 0 1331633 -486.0571 -486.0571 7.9026923e-05 0.00019239558 -5.1830301e-05 9.651549e-05 -486.0571 0 Loop time of 10.0088 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.056741497 -486.057098956 -486.057098956 Force two-norm initial, final = 0.425002 1.76687e-07 Force max component initial, final = 0.294541 1.52937e-07 Final line search alpha, max atom move = 1 1.52937e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0657 | 9.0657 | 9.0657 | 0.0 | 90.58 Neigh | 0.23157 | 0.23157 | 0.23157 | 0.0 | 2.31 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 1.20 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.01 Other | | 0.5899 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1331633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331633 -485.97874 -485.97874 176.77366 -505.05912 249.37405 786.00605 -485.97874 0 1331700 -485.98011 -485.98011 -15.51681 2.8818556 -11.67771 -37.754574 -485.98011 0 1331800 -485.98013 -485.98013 -0.61804479 0.12997424 -2.9775206 0.99341198 -485.98013 0 1331900 -485.98013 -485.98013 -0.29213782 -0.92254316 -1.387416 1.4335457 -485.98013 0 1332000 -485.98013 -485.98013 -0.21788584 -0.26541623 -0.23699327 -0.15124802 -485.98013 0 1332100 -485.98013 -485.98013 -0.039118038 -0.018058664 -0.040294115 -0.059001334 -485.98013 0 1332122 -485.98013 -485.98013 -0.0040408239 -0.0020835017 0.00026970854 -0.010308679 -485.98013 0 Loop time of 9.65954 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 = -485.978739185 -485.980133848 -485.980133848 Force two-norm initial, final = 0.797538 1.25339e-05 Force max component initial, final = 0.624719 8.19256e-06 Final line search alpha, max atom move = 1 8.19256e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4943 | 8.4943 | 8.4943 | 0.0 | 87.94 Neigh | 0.25504 | 0.25504 | 0.25504 | 0.0 | 2.64 Comm | 0.28346 | 0.28346 | 0.28346 | 0.0 | 2.93 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.01 Other | | 0.6254 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1332122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332122 -485.8697 -485.8697 223.60763 -703.10612 273.25652 1100.6725 -485.8697 0 1332200 -485.87234 -485.87234 -10.889284 -1.5017895 -22.13797 -9.0280926 -485.87234 0 1332300 -485.87234 -485.87234 5.7916317 3.2424874 2.1035671 12.02884 -485.87234 0 1332400 -485.87234 -485.87234 0.037155917 0.66275155 0.044383212 -0.59566702 -485.87234 0 1332500 -485.87234 -485.87234 0.0063602708 -0.0067195945 -0.022801582 0.048601989 -485.87234 0 1332600 -485.87234 -485.87234 -0.00086413689 -0.00015575504 -0.001951633 -0.00048502262 -485.87234 0 1332646 -485.87234 -485.87234 -1.6384279e-05 2.1043369e-05 -1.9222201e-06 -6.8273987e-05 -485.87234 0 Loop time of 10.3973 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 = -485.869698366 -485.872344491 -485.872344491 Force two-norm initial, final = 1.10147 1.01889e-07 Force max component initial, final = 0.874906 5.42621e-08 Final line search alpha, max atom move = 1 5.42621e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8581 | 8.8581 | 8.8581 | 0.0 | 85.20 Neigh | 0.48737 | 0.48737 | 0.48737 | 0.0 | 4.69 Comm | 0.23815 | 0.23815 | 0.23815 | 0.0 | 2.29 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.8123 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332646 -485.7417 -485.7417 275.74436 -784.72926 292.74472 1319.2176 -485.7417 0 1332700 -485.74527 -485.74527 -44.878471 -38.275455 -76.181279 -20.178679 -485.74527 0 1332800 -485.74536 -485.74536 0.83625203 4.4607595 -1.4980618 -0.45394156 -485.74536 0 1332900 -485.74537 -485.74537 0.88237676 -0.55939027 0.27888981 2.9276307 -485.74537 0 1333000 -485.74537 -485.74537 -0.0026379007 -0.022083139 -0.076532229 0.090701667 -485.74537 0 1333099 -485.74537 -485.74537 0.018310852 0.0083134009 0.026511629 0.020107526 -485.74537 0 Loop time of 9.32937 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.741696856 -485.745366381 -485.745366381 Force two-norm initial, final = 1.29101 3.38225e-05 Force max component initial, final = 1.04876 2.10768e-05 Final line search alpha, max atom move = 1 2.10768e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6942 | 7.6942 | 7.6942 | 0.0 | 82.47 Neigh | 0.69442 | 0.69442 | 0.69442 | 0.0 | 7.44 Comm | 0.19908 | 0.19908 | 0.19908 | 0.0 | 2.13 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.22 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.7201 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1333099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333099 -485.83663 -485.83663 -218.82368 -5.9612843 307.32699 -957.83675 -485.83663 0 1333100 -485.83676 -485.83676 146.15265 107.83074 191.80877 138.81844 -485.83676 0 1333200 -485.83847 -485.83847 -29.828913 -60.30134 -11.257668 -17.927731 -485.83847 0 1333300 -485.83849 -485.83849 -0.9802536 -1.4498467 -1.7253169 0.23440282 -485.83849 0 1333400 -485.83849 -485.83849 0.49758397 0.56845015 0.2577275 0.66657424 -485.83849 0 1333500 -485.83849 -485.83849 -0.072765939 0.23691434 -0.064194684 -0.39101748 -485.83849 0 1333600 -485.83849 -485.83849 -0.0028068668 -0.012107895 0.0057499251 -0.0020626308 -485.83849 0 1333613 -485.83849 -485.83849 0.061569175 0.035534079 0.093695998 0.055477447 -485.83849 0 Loop time of 10.5193 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.836626907 -485.83848867 -485.83848867 Force two-norm initial, final = 0.836389 9.2227e-05 Force max component initial, final = 0.7616 7.44815e-05 Final line search alpha, max atom move = 1 7.44815e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8317 | 8.8317 | 8.8317 | 0.0 | 83.96 Neigh | 0.82905 | 0.82905 | 0.82905 | 0.0 | 7.88 Comm | 0.26582 | 0.26582 | 0.26582 | 0.0 | 2.53 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.16 Modify | 0.017508 | 0.017508 | 0.017508 | 0.0 | 0.17 Other | | 0.5586 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1333613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333613 -485.71124 -485.71124 277.99383 -827.52667 361.75342 1299.7547 -485.71124 0 1333700 -485.71469 -485.71469 4.8103127 7.6168882 5.0356723 1.7783776 -485.71469 0 1333800 -485.71472 -485.71472 0.53142589 -0.78834138 0.84659917 1.5360199 -485.71472 0 1333900 -485.71472 -485.71472 0.59451071 0.8996936 0.085781368 0.79805716 -485.71472 0 1334000 -485.71472 -485.71472 0.0039294566 0.0041590953 0.0071530154 0.00047625899 -485.71472 0 1334100 -485.71472 -485.71472 1.6010497e-06 -1.1194768e-05 -4.1349503e-06 2.0132867e-05 -485.71472 0 1334200 -485.71472 -485.71472 -1.404376e-08 -2.0364825e-08 -1.9993331e-08 -1.7731231e-09 -485.71472 0 1334216 -485.71472 -485.71472 3.4940409e-09 1.2707936e-09 7.5045307e-09 1.7067984e-09 -485.71472 0 Loop time of 12.0713 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.711238925 -485.714723689 -485.714723689 Force two-norm initial, final = 1.30407 7.29803e-12 Force max component initial, final = 1.03333 5.96624e-12 Final line search alpha, max atom move = 1 5.96624e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.436 | 10.436 | 10.436 | 0.0 | 86.45 Neigh | 0.60317 | 0.60317 | 0.60317 | 0.0 | 5.00 Comm | 0.29936 | 0.29936 | 0.29936 | 0.0 | 2.48 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.01 Other | | 0.7313 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1334216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334216 -485.58763 -485.58763 268.11782 -811.35982 329.44534 1286.2679 -485.58763 0 1334300 -485.59091 -485.59091 -4.0668174 -1.987582 24.768013 -34.980883 -485.59091 0 1334400 -485.59103 -485.59103 -2.5713934 -2.5657008 -0.14515136 -5.0033281 -485.59103 0 1334500 -485.59103 -485.59103 -0.31310952 -0.90178794 -1.1981051 1.1605644 -485.59103 0 1334600 -485.59103 -485.59103 -0.1191746 -1.4058538 -0.57150894 1.619839 -485.59103 0 1334700 -485.59103 -485.59103 -0.0060212226 -0.070866286 -0.18656224 0.23936486 -485.59103 0 1334718 -485.59103 -485.59103 -0.0043938761 0.022519551 0.056852586 -0.092553765 -485.59103 0 Loop time of 10.2379 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 = -485.587634695 -485.591031689 -485.591031689 Force two-norm initial, final = 1.28356 9.09431e-05 Force max component initial, final = 1.02278 7.35842e-05 Final line search alpha, max atom move = 1 7.35842e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5454 | 8.5454 | 8.5454 | 0.0 | 83.47 Neigh | 0.72507 | 0.72507 | 0.72507 | 0.0 | 7.08 Comm | 0.29612 | 0.29612 | 0.29612 | 0.0 | 2.89 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.01 Other | | 0.67 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1334718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334718 -485.47355 -485.47355 250.433 -735.18137 288.93936 1197.541 -485.47355 0 1334800 -485.4764 -485.4764 -1.0241891 0.2195783 29.300816 -32.592961 -485.4764 0 1334900 -485.47644 -485.47644 -1.4843399 -0.27301005 -4.4097746 0.22976493 -485.47644 0 1335000 -485.47644 -485.47644 -1.7568006 -2.9258426 0.57174817 -2.9163074 -485.47644 0 1335100 -485.47644 -485.47644 0.034376607 0.082491127 0.089806611 -0.069167918 -485.47644 0 1335200 -485.47644 -485.47644 -0.00087977355 0.045103886 -0.014771718 -0.032971489 -485.47644 0 1335300 -485.47644 -485.47644 -0.00012571493 -0.0010016823 -0.003348039 0.0039725765 -485.47644 0 1335400 -485.47644 -485.47644 -1.1050759e-05 3.702279e-05 5.0157731e-05 -0.0001203328 -485.47644 0 1335500 -485.47644 -485.47644 3.1207389e-07 2.8219838e-07 2.3727545e-07 4.1674784e-07 -485.47644 0 1335516 -485.47644 -485.47644 3.0187773e-09 -2.3956707e-08 3.1077469e-08 1.9355701e-09 -485.47644 0 Loop time of 15.8041 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.473552688 -485.476437967 -485.476437967 Force two-norm initial, final = 1.18382 8.53785e-11 Force max component initial, final = 0.952385 2.47162e-11 Final line search alpha, max atom move = 1 2.47162e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 87.84 Neigh | 0.41331 | 0.41331 | 0.41331 | 0.0 | 2.62 Comm | 0.35954 | 0.35954 | 0.35954 | 0.0 | 2.27 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.01 Other | | 1.146 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1335516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335516 -485.37603 -485.37603 211.98792 -628.04614 238.88345 1025.1265 -485.37603 0 1335600 -485.37813 -485.37813 1.0473814 12.438341 -2.2780854 -7.0181116 -485.37813 0 1335700 -485.37813 -485.37813 -0.25722849 -2.1319103 0.12151202 1.2387128 -485.37813 0 1335800 -485.37813 -485.37813 0.91276679 0.69554857 0.45091826 1.5918335 -485.37813 0 1335900 -485.37813 -485.37813 0.40339517 -0.97932459 0.97384949 1.2156606 -485.37813 0 1336000 -485.37813 -485.37813 -0.066143362 -0.19894607 -0.055988908 0.056504891 -485.37813 0 1336100 -485.37813 -485.37813 -0.0066408948 -0.008027882 -0.00066823289 -0.011226569 -485.37813 0 1336200 -485.37813 -485.37813 -0.010763756 -0.010255354 -0.012165648 -0.0098702654 -485.37813 0 1336300 -485.37813 -485.37813 0.00088779502 0.00065141591 0.0013621389 0.00064983024 -485.37813 0 1336394 -485.37813 -485.37813 -0.00020971821 -0.00069755159 0.00052094468 -0.00045254773 -485.37813 0 Loop time of 17.1012 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.376027525 -485.378134639 -485.378134639 Force two-norm initial, final = 1.01167 7.8394e-07 Force max component initial, final = 0.815396 5.5503e-07 Final line search alpha, max atom move = 1 5.5503e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.324 | 15.324 | 15.324 | 0.0 | 89.61 Neigh | 0.22692 | 0.22692 | 0.22692 | 0.0 | 1.33 Comm | 0.39515 | 0.39515 | 0.39515 | 0.0 | 2.31 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0019083 | 0.0019083 | 0.0019083 | 0.0 | 0.01 Other | | 1.153 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1336394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336394 -485.30046 -485.30046 171.96084 -474.96275 186.58374 804.26153 -485.30046 0 1336400 -485.30131 -485.30131 21.1839 27.948975 68.932955 -33.33023 -485.30131 0 1336500 -485.30173 -485.30173 -2.7273354 -3.0051753 -5.4280257 0.25119497 -485.30173 0 1336600 -485.30173 -485.30173 0.44158347 -0.64825872 0.20907947 1.7639297 -485.30173 0 1336700 -485.30173 -485.30173 0.037596923 0.052604211 0.038674904 0.021511654 -485.30173 0 1336800 -485.30173 -485.30173 -0.00021766714 -0.00022449855 -0.00020898206 -0.0002195208 -485.30173 0 1336897 -485.30173 -485.30173 -1.2496325e-07 -2.2416553e-08 -2.2887758e-07 -1.2359563e-07 -485.30173 0 Loop time of 10.0323 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 = -485.300456044 -485.301732881 -485.301732881 Force two-norm initial, final = 0.786424 2.08288e-10 Force max component initial, final = 0.639811 1.82084e-10 Final line search alpha, max atom move = 1 1.82084e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6607 | 8.6607 | 8.6607 | 0.0 | 86.33 Neigh | 0.47544 | 0.47544 | 0.47544 | 0.0 | 4.74 Comm | 0.31831 | 0.31831 | 0.31831 | 0.0 | 3.17 Output | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.21 Modify | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.21 Other | | 0.5358 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1336897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336897 -485.24995 -485.24995 133.04043 -293.29399 126.13694 566.27835 -485.24995 0 1336900 -485.25009 -485.25009 -83.351838 35.802336 -550.02683 264.16898 -485.25009 0 1337000 -485.25055 -485.25055 -7.4279386 -6.3304045 3.7930721 -19.746483 -485.25055 0 1337100 -485.25055 -485.25055 -0.45528451 -2.2426242 0.7285318 0.14823882 -485.25055 0 1337200 -485.25055 -485.25055 -0.16151517 -0.23083586 -0.12658032 -0.12712931 -485.25055 0 1337300 -485.25055 -485.25055 -0.0010896525 -0.001640818 -0.00046185462 -0.001166285 -485.25055 0 1337400 -485.25055 -485.25055 -2.3695897e-07 -1.0361036e-07 -1.6442547e-06 1.0369882e-06 -485.25055 0 1337414 -485.25055 -485.25055 -5.9654827e-07 -3.4995199e-07 -1.1405951e-06 -2.9909773e-07 -485.25055 0 Loop time of 10.2484 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 = -485.249949419 -485.250554367 -485.250554367 Force two-norm initial, final = 0.536489 1.99517e-09 Force max component initial, final = 0.45054 9.0751e-10 Final line search alpha, max atom move = 1 9.0751e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2041 | 9.2041 | 9.2041 | 0.0 | 89.81 Neigh | 0.29684 | 0.29684 | 0.29684 | 0.0 | 2.90 Comm | 0.20423 | 0.20423 | 0.20423 | 0.0 | 1.99 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.01 Other | | 0.5419 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1337414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337414 -485.22645 -485.22645 57.41487 -136.90432 58.149737 250.99919 -485.22645 0 1337500 -485.22658 -485.22658 -1.8981742 -0.097842169 -7.7785419 2.1818615 -485.22658 0 1337600 -485.22659 -485.22659 -0.88787168 0.89027854 -2.582349 -0.97154464 -485.22659 0 1337700 -485.22659 -485.22659 -0.11067335 -0.0010129607 0.031560655 -0.36256773 -485.22659 0 1337800 -485.22659 -485.22659 -0.0010129809 0.0010275044 0.00096395484 -0.005030402 -485.22659 0 1337900 -485.22659 -485.22659 -5.9257439e-05 -5.7566915e-05 -6.5091046e-05 -5.5114355e-05 -485.22659 0 1338000 -485.22659 -485.22659 -1.0002292e-07 -4.7394832e-08 -1.5409011e-07 -9.8583815e-08 -485.22659 0 1338043 -485.22659 -485.22659 -4.1306638e-11 -6.1860931e-09 4.9270066e-10 5.5694725e-09 -485.22659 0 Loop time of 12.2327 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.226450872 -485.226585987 -485.226585987 Force two-norm initial, final = 0.241981 8.1189e-12 Force max component initial, final = 0.199716 4.92257e-12 Final line search alpha, max atom move = 1 4.92257e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 90.23 Neigh | 0.17292 | 0.17292 | 0.17292 | 0.0 | 1.41 Comm | 0.31286 | 0.31286 | 0.31286 | 0.0 | 2.56 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.017718 | 0.017718 | 0.017718 | 0.0 | 0.14 Other | | 0.6916 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1338043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338043 -485.2308 -485.2308 16.541201 50.795507 0.88458484 -2.0564878 -485.2308 0 1338100 -485.23081 -485.23081 0.48151565 -1.0937825 1.626295 0.91203445 -485.23081 0 1338200 -485.23081 -485.23081 -0.077331599 -0.11833739 -0.17619739 0.06253999 -485.23081 0 1338300 -485.23081 -485.23081 0.10619018 0.18555315 0.050367866 0.082649534 -485.23081 0 1338400 -485.23081 -485.23081 0.0001583996 0.0028197558 0.0017208664 -0.0040654235 -485.23081 0 1338500 -485.23081 -485.23081 -2.5812025e-08 7.6382684e-08 -3.8002734e-07 2.2620858e-07 -485.23081 0 1338575 -485.23081 -485.23081 1.4936419e-08 2.6261113e-08 5.1809587e-09 1.3367184e-08 -485.23081 0 Loop time of 10.1997 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 = -485.230799345 -485.23081142 -485.23081142 Force two-norm initial, final = 0.0468293 2.47945e-11 Force max component initial, final = 0.0404187 2.08962e-11 Final line search alpha, max atom move = 1 2.08962e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2704 | 9.2704 | 9.2704 | 0.0 | 90.89 Neigh | 0.0055549 | 0.0055549 | 0.0055549 | 0.0 | 0.05 Comm | 0.37236 | 0.37236 | 0.37236 | 0.0 | 3.65 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.5501 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338575 -485.26296 -485.26296 -72.75281 195.66304 -75.608533 -338.31294 -485.26296 0 1338600 -485.26318 -485.26318 -14.180596 -23.232028 -17.148437 -2.1613215 -485.26318 0 1338700 -485.26319 -485.26319 -1.1797404 -1.5195033 0.53667626 -2.556394 -485.26319 0 1338800 -485.2632 -485.2632 0.12800071 0.047993925 0.18815824 0.14784996 -485.2632 0 1338900 -485.2632 -485.2632 0.0073491625 0.0085659536 0.0082408445 0.0052406895 -485.2632 0 1338962 -485.2632 -485.2632 0.00011357174 -0.00010372182 -8.9985414e-05 0.00053442245 -485.2632 0 Loop time of 7.57651 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.262955091 -485.263195137 -485.263195137 Force two-norm initial, final = 0.329352 9.74137e-07 Force max component initial, final = 0.269203 4.25263e-07 Final line search alpha, max atom move = 1 4.25263e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6926 | 6.6926 | 6.6926 | 0.0 | 88.33 Neigh | 0.24659 | 0.24659 | 0.24659 | 0.0 | 3.25 Comm | 0.18316 | 0.18316 | 0.18316 | 0.0 | 2.42 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.01 Other | | 0.4531 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338962 -485.32144 -485.32144 -100.42852 370.54681 -105.25543 -566.57694 -485.32144 0 1339000 -485.32212 -485.32212 -23.174599 -37.01868 -2.3838967 -30.12122 -485.32212 0 1339100 -485.32216 -485.32216 0.065021827 -0.17448914 0.41416297 -0.044608348 -485.32216 0 1339200 -485.32216 -485.32216 -0.30496053 -0.39177069 -0.24281056 -0.28030035 -485.32216 0 1339300 -485.32216 -485.32216 -0.14789543 -0.16278182 -0.099651348 -0.18125312 -485.32216 0 1339400 -485.32216 -485.32216 -0.0088562596 -0.0059411975 -0.0083460325 -0.012281549 -485.32216 0 1339500 -485.32216 -485.32216 0.0058044146 -0.0093423473 0.0055702746 0.021185316 -485.32216 0 1339600 -485.32216 -485.32216 7.5829775e-05 0.00038885092 0.00067290239 -0.00083426399 -485.32216 0 1339645 -485.32216 -485.32216 0.00034334915 0.00027549296 0.00047154635 0.00028300814 -485.32216 0 Loop time of 13.5232 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.32143751 -485.322164587 -485.322164587 Force two-norm initial, final = 0.567733 6.01064e-07 Force max component initial, final = 0.450815 3.75193e-07 Final line search alpha, max atom move = 1 3.75193e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 89.04 Neigh | 0.38826 | 0.38826 | 0.38826 | 0.0 | 2.87 Comm | 0.27453 | 0.27453 | 0.27453 | 0.0 | 2.03 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.01 Other | | 0.8181 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1339645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339645 -485.40388 -485.40388 -171.24411 512.24266 -180.33524 -845.63977 -485.40388 0 1339700 -485.4053 -485.4053 8.5069026 -3.5462294 32.809102 -3.7421643 -485.4053 0 1339800 -485.40536 -485.40536 -3.4862584 -7.4915836 -1.186707 -1.7804846 -485.40536 0 1339900 -485.40536 -485.40536 -0.37545759 -0.15870208 0.30396906 -1.2716397 -485.40536 0 1340000 -485.40536 -485.40536 0.21003167 0.18083234 0.23839029 0.21087239 -485.40536 0 1340100 -485.40536 -485.40536 -0.00045403833 -0.00034706047 -6.8013084e-05 -0.00094704143 -485.40536 0 1340200 -485.40536 -485.40536 -2.6611591e-05 -3.9831375e-05 6.6781528e-05 -0.00010678493 -485.40536 0 1340300 -485.40536 -485.40536 -3.2688533e-08 3.9295814e-07 -5.1505509e-08 -4.3951823e-07 -485.40536 0 1340394 -485.40536 -485.40536 -2.8174709e-08 -4.5766885e-08 -2.9424745e-08 -9.3324955e-09 -485.40536 0 Loop time of 15.1431 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.403876249 -485.405364152 -485.405364152 Force two-norm initial, final = 0.829854 6.22896e-11 Force max component initial, final = 0.672809 3.64029e-11 Final line search alpha, max atom move = 1 3.64029e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 86.34 Neigh | 0.73693 | 0.73693 | 0.73693 | 0.0 | 4.87 Comm | 0.45159 | 0.45159 | 0.45159 | 0.0 | 2.98 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.15 Other | | 0.8581 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1340394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340394 -485.50646 -485.50646 -212.30075 632.99138 -229.91298 -1039.9806 -485.50646 0 1340400 -485.50798 -485.50798 -146.04781 -204.49496 -47.08959 -186.55887 -485.50798 0 1340500 -485.50873 -485.50873 -27.81081 -21.644877 -46.510947 -15.276607 -485.50873 0 1340600 -485.50873 -485.50873 0.92956723 1.1646989 0.9221438 0.70185904 -485.50873 0 1340700 -485.50873 -485.50873 -0.24858743 -0.32492764 -0.16747117 -0.25336348 -485.50873 0 1340800 -485.50873 -485.50873 0.0079601693 0.0084187768 0.010025012 0.0054367194 -485.50873 0 1340900 -485.50873 -485.50873 8.5054415e-05 -7.9781427e-05 0.00014612559 0.00018881908 -485.50873 0 1340990 -485.50873 -485.50873 1.0204449e-07 1.7541701e-07 -1.2202801e-09 1.3193673e-07 -485.50873 0 Loop time of 11.942 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 = -485.506460427 -485.508734562 -485.508734562 Force two-norm initial, final = 1.02291 2.28967e-10 Force max component initial, final = 0.827331 1.39499e-10 Final line search alpha, max atom move = 1 1.39499e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 87.14 Neigh | 0.51505 | 0.51505 | 0.51505 | 0.0 | 4.31 Comm | 0.24429 | 0.24429 | 0.24429 | 0.0 | 2.05 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.01 Other | | 0.7752 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1340990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340990 -485.62348 -485.62348 -252.42914 717.76903 -282.76006 -1192.2964 -485.62348 0 1341000 -485.62578 -485.62578 280.66382 632.62435 396.30462 -186.9375 -485.62578 0 1341100 -485.62646 -485.62646 -11.9779 16.506644 -34.776818 -17.663527 -485.62646 0 1341200 -485.62649 -485.62649 0.43216851 2.2722332 -2.1840591 1.2083314 -485.62649 0 1341300 -485.62649 -485.62649 0.19350294 0.14956701 0.66599043 -0.23504863 -485.62649 0 1341400 -485.62649 -485.62649 -0.06868246 -0.081559285 -0.072200228 -0.052287867 -485.62649 0 1341500 -485.62649 -485.62649 -2.7711277e-07 7.5983562e-06 -4.0280294e-05 3.18506e-05 -485.62649 0 1341600 -485.62649 -485.62649 1.7641252e-07 2.5826371e-07 9.8819962e-08 1.7215389e-07 -485.62649 0 1341682 -485.62649 -485.62649 5.939832e-09 9.7589463e-09 1.1643869e-09 6.8961628e-09 -485.62649 0 Loop time of 14.1223 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.623475755 -485.626488465 -485.626488465 Force two-norm initial, final = 1.17148 1.15689e-11 Force max component initial, final = 0.948366 7.75905e-12 Final line search alpha, max atom move = 1 7.75905e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.026 | 12.026 | 12.026 | 0.0 | 85.15 Neigh | 0.84843 | 0.84843 | 0.84843 | 0.0 | 6.01 Comm | 0.37352 | 0.37352 | 0.37352 | 0.0 | 2.64 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.01 Other | | 0.8727 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 100 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 : 1341682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341682 -485.74773 -485.74773 -264.95571 783.80668 -337.64711 -1241.0267 -485.74773 0 1341700 -485.7505 -485.7505 -72.702101 -76.563147 -6.5270253 -135.01613 -485.7505 0 1341800 -485.75108 -485.75108 -8.2266579 -9.1678905 -4.2546567 -11.257427 -485.75108 0 1341900 -485.75108 -485.75108 1.8407443 3.7396549 2.2113088 -0.42873089 -485.75108 0 1342000 -485.75108 -485.75108 1.7229478 1.8719878 0.13399561 3.1628599 -485.75108 0 1342100 -485.75108 -485.75108 0.065153931 0.075090807 0.032703848 0.087667138 -485.75108 0 1342200 -485.75108 -485.75108 0.046453195 0.022334072 0.046364766 0.070660747 -485.75108 0 1342300 -485.75108 -485.75108 0.00038307014 0.00047757239 0.0017011436 -0.0010295055 -485.75108 0 1342400 -485.75108 -485.75108 1.621299e-07 -9.0411722e-06 8.938552e-06 5.8900994e-07 -485.75108 0 1342500 -485.75108 -485.75108 1.2893004e-09 -5.8530388e-09 1.1976349e-09 8.5233053e-09 -485.75108 0 1342503 -485.75108 -485.75108 3.2512839e-09 -3.1556885e-09 3.689045e-09 9.2204953e-09 -485.75108 0 Loop time of 16.3863 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.747731711 -485.751082804 -485.751082804 Force two-norm initial, final = 1.24157 1.64927e-11 Force max component initial, final = 0.986956 7.33383e-12 Final line search alpha, max atom move = 1 7.33383e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 88.12 Neigh | 0.52414 | 0.52414 | 0.52414 | 0.0 | 3.20 Comm | 0.48772 | 0.48772 | 0.48772 | 0.0 | 2.98 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.01 Other | | 0.9322 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1342503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342503 -485.86925 -485.86925 -268.3746 769.82395 -352.2642 -1222.6835 -485.86925 0 1342600 -485.87244 -485.87244 -18.683674 -15.818785 -24.095368 -16.13687 -485.87244 0 1342700 -485.87251 -485.87251 0.20464285 -0.39361309 -0.17065286 1.1781945 -485.87251 0 1342800 -485.87251 -485.87251 0.4062375 0.65005451 0.96826589 -0.39960791 -485.87251 0 1342900 -485.87251 -485.87251 0.030002177 0.025142159 0.40283856 -0.33797419 -485.87251 0 1343000 -485.87251 -485.87251 0.00098372752 -0.015063679 0.0091456763 0.0088691849 -485.87251 0 1343056 -485.87251 -485.87251 0.00025442352 -5.0915126e-05 -0.0011931351 0.0020073208 -485.87251 0 Loop time of 11.3961 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.869252415 -485.872512789 -485.872512789 Force two-norm initial, final = 1.2248 1.91976e-06 Force max component initial, final = 0.972202 1.59632e-06 Final line search alpha, max atom move = 1 1.59632e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6422 | 9.6422 | 9.6422 | 0.0 | 84.61 Neigh | 0.77834 | 0.77834 | 0.77834 | 0.0 | 6.83 Comm | 0.25637 | 0.25637 | 0.25637 | 0.0 | 2.25 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.7177 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1343056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343056 -485.97724 -485.97724 -238.802 735.71832 -359.00818 -1093.1161 -485.97724 0 1343100 -485.97972 -485.97972 34.67232 18.089204 11.292752 74.635004 -485.97972 0 1343200 -485.97986 -485.97986 -3.6069404 -9.7102186 2.4649513 -3.5755537 -485.97986 0 1343300 -485.97986 -485.97986 -0.34075843 -0.72371109 1.3636053 -1.6621695 -485.97986 0 1343400 -485.97986 -485.97986 -1.1545413 -1.3109945 -1.0064427 -1.1461868 -485.97986 0 1343500 -485.97986 -485.97986 -4.2162811e-05 -0.0013587308 0.0016473762 -0.00041513384 -485.97986 0 1343520 -485.97986 -485.97986 -0.0014068007 -0.0012869284 -0.0013939463 -0.0015395274 -485.97986 0 Loop time of 9.7408 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.977244243 -485.979860566 -485.979860566 Force two-norm initial, final = 1.12188 2.32358e-06 Force max component initial, final = 0.869032 1.2241e-06 Final line search alpha, max atom move = 1 1.2241e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3189 | 8.3189 | 8.3189 | 0.0 | 85.40 Neigh | 0.68906 | 0.68906 | 0.68906 | 0.0 | 7.07 Comm | 0.1844 | 0.1844 | 0.1844 | 0.0 | 1.89 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.01 Other | | 0.5472 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343520 -486.05963 -486.05963 -185.87547 607.32975 -338.94591 -826.01024 -486.05963 0 1343600 -486.06116 -486.06116 -3.4798561 -19.676997 2.3633021 6.8741261 -486.06116 0 1343700 -486.06118 -486.06118 5.9212117 6.8913258 2.2277431 8.6445662 -486.06118 0 1343800 -486.06119 -486.06119 -2.8842197 -2.9410179 -5.8153132 0.10367202 -486.06119 0 1343900 -486.06119 -486.06119 0.070939937 0.070720862 0.038760145 0.1033388 -486.06119 0 1344000 -486.06119 -486.06119 0.00067779869 0.0020234021 0.00076340781 -0.00075341382 -486.06119 0 1344100 -486.06119 -486.06119 1.4413248e-05 -4.7586947e-06 4.431291e-05 3.685528e-06 -486.06119 0 1344109 -486.06119 -486.06119 -7.2971245e-06 1.1142489e-05 8.2370698e-06 -4.1270932e-05 -486.06119 0 Loop time of 11.8384 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 = -486.059625076 -486.061186866 -486.061186866 Force two-norm initial, final = 0.885166 3.52875e-08 Force max component initial, final = 0.656586 3.28092e-08 Final line search alpha, max atom move = 1 3.28092e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 87.17 Neigh | 0.45702 | 0.45702 | 0.45702 | 0.0 | 3.86 Comm | 0.30899 | 0.30899 | 0.30899 | 0.0 | 2.61 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.01 Other | | 0.751 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1344109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344109 -486.10509 -486.10509 -111.4439 448.97127 -332.92183 -450.38115 -486.10509 0 1344200 -486.10561 -486.10561 -8.5321186 7.3095021 -12.695138 -20.21072 -486.10561 0 1344300 -486.10562 -486.10562 3.760218 6.5415477 2.1991703 2.5399359 -486.10562 0 1344400 -486.10562 -486.10562 1.3285851 2.0258625 2.0494545 -0.089561691 -486.10562 0 1344500 -486.10562 -486.10562 0.02054097 -0.13571854 0.15178022 0.045561234 -486.10562 0 1344600 -486.10562 -486.10562 0.0064461041 0.043497342 -0.030658906 0.0064998769 -486.10562 0 1344700 -486.10562 -486.10562 -0.00040144176 -0.00078880536 -0.0013895128 0.00097399284 -486.10562 0 1344732 -486.10562 -486.10562 7.527672e-05 0.00010262412 3.1727165e-05 9.1478872e-05 -486.10562 0 Loop time of 12.6189 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 = -486.105094893 -486.105616891 -486.105616891 Force two-norm initial, final = 0.583459 1.17982e-07 Force max component initial, final = 0.357962 8.15436e-08 Final line search alpha, max atom move = 1 8.15436e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.811 | 10.811 | 10.811 | 0.0 | 85.67 Neigh | 0.62262 | 0.62262 | 0.62262 | 0.0 | 4.93 Comm | 0.40348 | 0.40348 | 0.40348 | 0.0 | 3.20 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.01 Other | | 0.7802 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1344732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344732 -486.10512 -486.10512 -15.631628 238.47031 -278.75728 -6.6079161 -486.10512 0 1344800 -486.10518 -486.10518 2.5752011 -4.908459 -5.5777984 18.211861 -486.10518 0 1344900 -486.10518 -486.10518 0.093208749 1.3981587 -0.33301068 -0.78552178 -486.10518 0 1345000 -486.10518 -486.10518 -0.07787191 0.052825881 0.074226443 -0.36066805 -486.10518 0 1345100 -486.10518 -486.10518 0.0087538444 0.106816 0.0086973755 -0.089251845 -486.10518 0 1345200 -486.10518 -486.10518 2.2890356e-05 0.0001305721 -5.1319842e-05 -1.0581187e-05 -486.10518 0 1345300 -486.10518 -486.10518 3.6555194e-06 9.837504e-07 6.736974e-06 3.2458337e-06 -486.10518 0 1345400 -486.10518 -486.10518 1.8819136e-07 1.7299469e-07 -2.6948755e-07 6.6106696e-07 -486.10518 0 1345440 -486.10518 -486.10518 -8.3679462e-09 -2.253599e-08 3.517747e-09 -6.0855959e-09 -486.10518 0 Loop time of 13.7499 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.105117661 -486.10518389 -486.10518389 Force two-norm initial, final = 0.293917 2.09754e-11 Force max component initial, final = 0.221541 1.79084e-11 Final line search alpha, max atom move = 1 1.79084e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.328 | 12.328 | 12.328 | 0.0 | 89.66 Neigh | 0.16489 | 0.16489 | 0.16489 | 0.0 | 1.20 Comm | 0.40748 | 0.40748 | 0.40748 | 0.0 | 2.96 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 0.8475 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1345440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345440 -486.05673 -486.05673 119.47781 58.516557 -183.32232 483.2392 -486.05673 0 1345500 -486.05726 -486.05726 11.146873 1.2346313 31.425897 0.78009146 -486.05726 0 1345600 -486.05728 -486.05728 1.2019829 2.3155702 0.34548093 0.94489753 -486.05728 0 1345700 -486.05728 -486.05728 -1.5720475 -0.83536218 -0.74735466 -3.1334256 -486.05728 0 1345800 -486.05728 -486.05728 -0.0017955287 0.00010327614 0.0045628034 -0.010052666 -486.05728 0 1345900 -486.05728 -486.05728 5.8659183e-06 1.8430383e-06 4.3198363e-05 -2.7443646e-05 -486.05728 0 1346000 -486.05728 -486.05728 -2.291924e-07 -2.6482446e-07 -2.889749e-07 -1.3377784e-07 -486.05728 0 1346054 -486.05728 -486.05728 5.8249337e-08 -7.0571016e-09 6.6743182e-08 1.1506193e-07 -486.05728 0 Loop time of 12.1411 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.056731099 -486.05727624 -486.05727624 Force two-norm initial, final = 0.434954 1.06287e-10 Force max component initial, final = 0.384049 9.14393e-11 Final line search alpha, max atom move = 1 9.14393e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 88.12 Neigh | 0.37719 | 0.37719 | 0.37719 | 0.0 | 3.11 Comm | 0.33346 | 0.33346 | 0.33346 | 0.0 | 2.75 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.17 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.01 Other | | 0.7096 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1346054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346054 -485.96297 -485.96297 206.07305 -190.22466 -129.77138 938.21518 -485.96297 0 1346100 -485.96481 -485.96481 14.478162 20.28375 18.381048 4.7696887 -485.96481 0 1346200 -485.96487 -485.96487 -1.294924 -1.5326407 -9.8043209 7.4521894 -485.96487 0 1346300 -485.96488 -485.96488 -0.76907918 -0.68682517 -0.60039889 -1.0200135 -485.96488 0 1346400 -485.96488 -485.96488 -0.017065589 -0.16425962 -0.032524399 0.14558725 -485.96488 0 1346500 -485.96488 -485.96488 -5.5753725e-05 -0.0021360285 0.0010723193 0.00089644803 -485.96488 0 1346549 -485.96488 -485.96488 -0.00020386233 -0.00055493132 0.0017764579 -0.0018331136 -485.96488 0 Loop time of 9.88031 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.962966462 -485.964875644 -485.964875644 Force two-norm initial, final = 0.809041 2.12007e-06 Force max component initial, final = 0.745688 1.45678e-06 Final line search alpha, max atom move = 1 1.45678e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6296 | 8.6296 | 8.6296 | 0.0 | 87.34 Neigh | 0.31079 | 0.31079 | 0.31079 | 0.0 | 3.15 Comm | 0.19378 | 0.19378 | 0.19378 | 0.0 | 1.96 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.7448 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1346549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346549 -485.83225 -485.83225 294.62191 -402.54684 -60.706314 1347.1189 -485.83225 0 1346600 -485.83589 -485.83589 -7.8451611 -171.35316 31.437985 116.37969 -485.83589 0 1346700 -485.83599 -485.83599 2.3050773 -4.6284744 8.0582319 3.4854745 -485.83599 0 1346800 -485.83599 -485.83599 3.9069288 5.4458292 7.5449414 -1.2699843 -485.83599 0 1346900 -485.83599 -485.83599 0.040916423 0.058121028 0.033172021 0.031456221 -485.83599 0 1347000 -485.83599 -485.83599 0.00027592053 0.0030223026 -0.0023876698 0.00019312884 -485.83599 0 1347100 -485.83599 -485.83599 4.4745332e-05 4.0706717e-05 4.9593035e-05 4.3936245e-05 -485.83599 0 1347200 -485.83599 -485.83599 8.4012776e-09 -2.3798592e-07 1.0620246e-07 1.569873e-07 -485.83599 0 1347300 -485.83599 -485.83599 3.2902469e-09 7.0824565e-09 9.668145e-09 -6.8798608e-09 -485.83599 0 1347303 -485.83599 -485.83599 1.7160331e-10 7.1347115e-09 3.3354618e-09 -9.9553633e-09 -485.83599 0 Loop time of 14.9793 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 = -485.832251491 -485.835990772 -485.835990772 Force two-norm initial, final = 1.17436 1.4598e-11 Force max component initial, final = 1.07081 7.91219e-12 Final line search alpha, max atom move = 1 7.91219e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.921 | 12.921 | 12.921 | 0.0 | 86.26 Neigh | 0.59408 | 0.59408 | 0.59408 | 0.0 | 3.97 Comm | 0.37194 | 0.37194 | 0.37194 | 0.0 | 2.48 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.01 Other | | 1.091 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1347303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347303 -485.67641 -485.67641 348.81698 -573.89184 -6.2604899 1626.6033 -485.67641 0 1347400 -485.68173 -485.68173 -5.9800683 -11.235362 -26.862348 20.157504 -485.68173 0 1347500 -485.68174 -485.68174 2.3239889 7.4287404 -1.5098989 1.0531252 -485.68174 0 1347600 -485.68174 -485.68174 0.16949939 0.26636291 0.15743139 0.084703857 -485.68174 0 1347700 -485.68174 -485.68174 0.011019011 0.0085294676 0.010142498 0.014385066 -485.68174 0 1347800 -485.68174 -485.68174 2.0485967e-05 -0.00027544318 -0.00017540961 0.0005123107 -485.68174 0 1347900 -485.68174 -485.68174 2.9878978e-07 3.1470581e-07 4.8913667e-07 9.2526852e-08 -485.68174 0 1348000 -485.68174 -485.68174 -2.6660661e-08 -1.2570016e-08 -3.2833247e-08 -3.4578719e-08 -485.68174 0 1348034 -485.68174 -485.68174 5.3828273e-09 -6.6045327e-09 1.0736368e-08 1.2016647e-08 -485.68174 0 Loop time of 14.6277 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.676410761 -485.681744035 -485.681744035 Force two-norm initial, final = 1.43722 2.15323e-11 Force max component initial, final = 1.2932 9.55195e-12 Final line search alpha, max atom move = 1 9.55195e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 87.99 Neigh | 0.55563 | 0.55563 | 0.55563 | 0.0 | 3.80 Comm | 0.37451 | 0.37451 | 0.37451 | 0.0 | 2.56 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.15 Other | | 0.8038 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1348034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348034 -485.50804 -485.50804 364.87063 -709.81359 36.099036 1768.3265 -485.50804 0 1348100 -485.51416 -485.51416 36.430182 193.32441 -40.677086 -43.356777 -485.51416 0 1348200 -485.51425 -485.51425 -1.3688936 -1.3123208 -0.006034984 -2.788325 -485.51425 0 1348300 -485.51425 -485.51425 -0.033498781 0.65716665 -0.20246326 -0.55519973 -485.51425 0 1348400 -485.51425 -485.51425 -0.003669363 -0.2021005 0.15202996 0.039062454 -485.51425 0 1348500 -485.51425 -485.51425 -0.0050108972 -0.0053551736 -0.0037073283 -0.0059701898 -485.51425 0 1348544 -485.51425 -485.51425 -1.8303424e-06 8.4871817e-06 -1.1404816e-05 -2.5733928e-06 -485.51425 0 Loop time of 10.4858 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.508039047 -485.514251216 -485.514251216 Force two-norm initial, final = 1.58641 2.82304e-08 Force max component initial, final = 1.40618 9.0704e-09 Final line search alpha, max atom move = 1 9.0704e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9513 | 8.9513 | 8.9513 | 0.0 | 85.37 Neigh | 0.70219 | 0.70219 | 0.70219 | 0.0 | 6.70 Comm | 0.2362 | 0.2362 | 0.2362 | 0.0 | 2.25 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.01 Other | | 0.5947 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1348544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348544 -485.33839 -485.33839 372.8489 -758.25827 63.039987 1813.765 -485.33839 0 1348600 -485.34461 -485.34461 -12.426128 -22.339109 26.139576 -41.07885 -485.34461 0 1348700 -485.34474 -485.34474 2.124401 4.1339456 1.2131004 1.0261568 -485.34474 0 1348800 -485.34474 -485.34474 1.5387441 1.7980358 0.41178501 2.4064115 -485.34474 0 1348900 -485.34474 -485.34474 -0.073588796 0.74816636 -0.75398305 -0.2149497 -485.34474 0 1349000 -485.34474 -485.34474 -0.15300451 -0.19145774 -0.31717565 0.049619872 -485.34474 0 1349100 -485.34474 -485.34474 -0.00070130014 -0.00062411916 0.0048427868 -0.0063225681 -485.34474 0 1349200 -485.34474 -485.34474 -0.00098699119 -0.00067331014 -0.0016028293 -0.00068483415 -485.34474 0 1349300 -485.34474 -485.34474 -3.875938e-06 -6.8431177e-06 -9.6323531e-07 -3.8214611e-06 -485.34474 0 1349397 -485.34474 -485.34474 -2.214372e-08 -8.7260002e-09 3.9745706e-08 -9.7450865e-08 -485.34474 0 Loop time of 16.84 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.338385395 -485.344744108 -485.344744108 Force two-norm initial, final = 1.6354 8.52248e-11 Force max component initial, final = 1.44264 7.74976e-11 Final line search alpha, max atom move = 1 7.74976e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 91.14 Neigh | 0.26595 | 0.26595 | 0.26595 | 0.0 | 1.58 Comm | 0.38998 | 0.38998 | 0.38998 | 0.0 | 2.32 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.01 Other | | 0.834 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1349397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349397 -485.17706 -485.17706 338.64459 -764.93247 58.428133 1722.4381 -485.17706 0 1349400 -485.17884 -485.17884 -429.9868 312.20881 -2192.281 590.11173 -485.17884 0 1349500 -485.18277 -485.18277 7.5894408 -12.19411 -1.7953566 36.757789 -485.18277 0 1349600 -485.18279 -485.18279 4.6091257 5.563044 4.414771 3.8495622 -485.18279 0 1349700 -485.18279 -485.18279 -0.11587169 0.16638487 -0.70265002 0.18865007 -485.18279 0 1349800 -485.18279 -485.18279 0.0029801492 0.016267789 -0.0054491999 -0.0018781417 -485.18279 0 1349900 -485.18279 -485.18279 -1.857409e-05 -5.6490464e-05 8.8031914e-06 -8.0349985e-06 -485.18279 0 1350000 -485.18279 -485.18279 2.0545828e-08 -1.2837748e-07 1.3272249e-07 5.729248e-08 -485.18279 0 1350094 -485.18279 -485.18279 4.6906819e-10 -7.9162995e-10 3.0907668e-09 -8.9193227e-10 -485.18279 0 Loop time of 13.8746 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 = -485.177062965 -485.182789808 -485.182789808 Force two-norm initial, final = 1.56755 3.85762e-12 Force max component initial, final = 1.37033 2.45927e-12 Final line search alpha, max atom move = 1 2.45927e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 87.83 Neigh | 0.53193 | 0.53193 | 0.53193 | 0.0 | 3.83 Comm | 0.37085 | 0.37085 | 0.37085 | 0.0 | 2.67 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.01 Other | | 0.7837 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1350094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350094 -485.03167 -485.03167 322.05408 -696.06549 72.753264 1589.4745 -485.03167 0 1350100 -485.03486 -485.03486 4.6103129 -40.075073 101.00623 -47.100217 -485.03486 0 1350200 -485.03637 -485.03637 16.154956 22.983808 13.498678 11.982382 -485.03637 0 1350300 -485.03639 -485.03639 -0.12777586 -0.83316936 0.26237873 0.18746306 -485.03639 0 1350400 -485.03639 -485.03639 0.22882364 0.22128292 0.581872 -0.116684 -485.03639 0 1350500 -485.03639 -485.03639 -0.11399741 1.4775809 -1.0159987 -0.80357435 -485.03639 0 1350600 -485.03639 -485.03639 0.022238299 0.016189131 0.015683295 0.034842472 -485.03639 0 1350700 -485.03639 -485.03639 0.0010703601 0.002572864 0.0011131376 -0.00047492125 -485.03639 0 1350800 -485.03639 -485.03639 -5.6789506e-06 -6.4769575e-06 -4.0788332e-06 -6.481061e-06 -485.03639 0 1350900 -485.03639 -485.03639 1.6240064e-07 1.1622014e-07 2.1529541e-07 1.5568638e-07 -485.03639 0 1351000 -485.03639 -485.03639 6.6873266e-10 -8.4317201e-12 9.4589899e-10 1.0687307e-09 -485.03639 0 1351039 -485.03639 -485.03639 -3.135416e-09 -2.8532785e-10 -5.916016e-09 -3.2049041e-09 -485.03639 0 Loop time of 18.8557 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.031673232 -485.036389349 -485.036389349 Force two-norm initial, final = 1.44235 5.94629e-12 Force max component initial, final = 1.26484 4.70834e-12 Final line search alpha, max atom move = 1 4.70834e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.597 | 16.597 | 16.597 | 0.0 | 88.02 Neigh | 0.65634 | 0.65634 | 0.65634 | 0.0 | 3.48 Comm | 0.39762 | 0.39762 | 0.39762 | 0.0 | 2.11 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.034826 | 0.034826 | 0.034826 | 0.0 | 0.18 Other | | 1.169 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1351039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351039 -484.90791 -484.90791 279.18545 -609.20461 74.318722 1372.4422 -484.90791 0 1351100 -484.91132 -484.91132 -5.060692 -11.983125 -2.7489614 -0.44998985 -484.91132 0 1351200 -484.91138 -484.91138 10.79833 14.162767 8.7413166 9.4909062 -484.91138 0 1351300 -484.91138 -484.91138 -2.860095 -3.496964 -0.64365545 -4.4396655 -484.91138 0 1351400 -484.91138 -484.91138 -0.95304666 -1.023721 -0.56450797 -1.270911 -484.91138 0 1351500 -484.91138 -484.91138 0.086995173 0.065590114 0.12123424 0.074161169 -484.91138 0 1351600 -484.91138 -484.91138 0.0046616474 0.0078102328 0.013968771 -0.007794061 -484.91138 0 1351700 -484.91138 -484.91138 -0.00080008159 0.00014532534 -0.00029035178 -0.0022552183 -484.91138 0 1351800 -484.91138 -484.91138 -1.4668243e-05 -5.4176828e-05 -6.1106054e-05 7.1278154e-05 -484.91138 0 1351900 -484.91138 -484.91138 -1.8612354e-08 1.1273622e-08 1.1990363e-08 -7.9101048e-08 -484.91138 0 1351940 -484.91138 -484.91138 -1.0259712e-08 -1.8814934e-08 -1.0300123e-08 -1.6640792e-09 -484.91138 0 Loop time of 17.831 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.907912662 -484.911377847 -484.911377847 Force two-norm initial, final = 1.24748 2.32068e-11 Force max component initial, final = 1.09238 1.49812e-11 Final line search alpha, max atom move = 1 1.49812e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 88.75 Neigh | 0.49316 | 0.49316 | 0.49316 | 0.0 | 2.77 Comm | 0.39687 | 0.39687 | 0.39687 | 0.0 | 2.23 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.01 Other | | 1.114 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351940 -484.8097 -484.8097 234.4861 -478.12039 64.001878 1117.5768 -484.8097 0 1352000 -484.81186 -484.81186 -5.0710957 -42.938682 54.473403 -26.748008 -484.81186 0 1352100 -484.81192 -484.81192 -2.703561 -6.4142882 -0.60069859 -1.0956963 -484.81192 0 1352200 -484.81192 -484.81192 -2.1817163 0.43806937 -6.1527536 -0.83046471 -484.81192 0 1352300 -484.81192 -484.81192 -0.17516007 -2.6994037 0.23732478 1.9365987 -484.81192 0 1352400 -484.81192 -484.81192 -0.13434644 -0.17150081 0.0197223 -0.25126081 -484.81192 0 1352500 -484.81192 -484.81192 0.0024478856 0.0035955704 0.001137227 0.0026108596 -484.81192 0 1352600 -484.81192 -484.81192 -0.00019904447 -0.00038369995 -8.8354316e-05 -0.00012507914 -484.81192 0 1352700 -484.81192 -484.81192 -4.3514952e-08 -3.110502e-07 2.5025935e-07 -6.9754001e-08 -484.81192 0 1352769 -484.81192 -484.81192 -5.144174e-09 -6.9676596e-09 -2.3416019e-09 -6.1232604e-09 -484.81192 0 Loop time of 16.4412 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.809697919 -484.811920983 -484.811920983 Force two-norm initial, final = 1.00899 1.00555e-11 Force max component initial, final = 0.889697 5.54858e-12 Final line search alpha, max atom move = 1 5.54858e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.558 | 14.558 | 14.558 | 0.0 | 88.54 Neigh | 0.50793 | 0.50793 | 0.50793 | 0.0 | 3.09 Comm | 0.40664 | 0.40664 | 0.40664 | 0.0 | 2.47 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.042651 | 0.042651 | 0.042651 | 0.0 | 0.26 Other | | 0.9259 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1352769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352769 -484.73955 -484.73955 159.14164 -348.90783 41.85812 784.47463 -484.73955 0 1352800 -484.74061 -484.74061 10.790163 14.632263 8.2887381 9.4494885 -484.74061 0 1352900 -484.74068 -484.74068 2.6268958 -0.8885796 5.2403282 3.5289389 -484.74068 0 1353000 -484.74068 -484.74068 -2.943235 -7.8180826 -0.027200486 -0.98442195 -484.74068 0 1353100 -484.74068 -484.74068 1.1090828 3.1119441 -0.49896003 0.71426422 -484.74068 0 1353200 -484.74068 -484.74068 0.028071866 -0.0033475015 0.08040433 0.0071587701 -484.74068 0 1353300 -484.74068 -484.74068 0.00023255984 0.00095900887 -0.00048815505 0.00022682571 -484.74068 0 1353400 -484.74068 -484.74068 0.00038112298 0.00016422115 0.00040672246 0.00057242532 -484.74068 0 1353500 -484.74068 -484.74068 -1.2085139e-07 -1.0180605e-07 -1.0113314e-07 -1.5961499e-07 -484.74068 0 1353600 -484.74068 -484.74068 2.2261178e-08 2.2950737e-08 2.6862436e-08 1.697036e-08 -484.74068 0 1353692 -484.74068 -484.74068 3.4518428e-09 -1.2020296e-08 -8.0480812e-09 3.0423906e-08 -484.74068 0 Loop time of 18.1816 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.739550502 -484.740683854 -484.740683854 Force two-norm initial, final = 0.713288 2.71231e-11 Force max component initial, final = 0.624618 2.4223e-11 Final line search alpha, max atom move = 1 2.4223e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.054 | 16.054 | 16.054 | 0.0 | 88.30 Neigh | 0.44334 | 0.44334 | 0.44334 | 0.0 | 2.44 Comm | 0.44514 | 0.44514 | 0.44514 | 0.0 | 2.45 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.12 Other | | 1.217 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1353692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353692 -484.6991 -484.6991 91.837616 -208.41104 18.669327 465.25456 -484.6991 0 1353700 -484.69941 -484.69941 -117.63055 -80.878826 -197.81018 -74.202652 -484.69941 0 1353800 -484.6995 -484.6995 -0.61101204 -0.43257506 1.992024 -3.3924851 -484.6995 0 1353900 -484.6995 -484.6995 -0.0027899956 -0.66864107 0.56633577 0.093935314 -484.6995 0 1353976 -484.6995 -484.6995 0.031978267 0.10580973 0.057036496 -0.066911423 -484.6995 0 Loop time of 5.77655 on 1 procs for 284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.699103401 -484.699500521 -484.699500521 Force two-norm initial, final = 0.422946 0.000122182 Force max component initial, final = 0.37049 8.42685e-05 Final line search alpha, max atom move = 1 8.42685e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0152 | 5.0152 | 5.0152 | 0.0 | 86.82 Neigh | 0.23739 | 0.23739 | 0.23739 | 0.0 | 4.11 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 3.64 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.3132 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1353976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353976 -484.68935 -484.68935 30.513625 -42.155609 1.9750605 131.72142 -484.68935 0 1354000 -484.68939 -484.68939 0.7022605 3.9818196 0.10115127 -1.9761894 -484.68939 0 1354100 -484.68939 -484.68939 3.0634495 3.0153987 2.8900365 3.2849133 -484.68939 0 1354200 -484.68939 -484.68939 2.0890511 3.0640196 1.230235 1.9728986 -484.68939 0 1354300 -484.68939 -484.68939 0.39500777 -0.19415478 0.42103361 0.95814448 -484.68939 0 1354400 -484.68939 -484.68939 -0.35854948 -0.41791831 -0.27840265 -0.37932748 -484.68939 0 1354500 -484.68939 -484.68939 -0.00021120169 -0.00021978469 -0.00019525004 -0.00021857034 -484.68939 0 1354600 -484.68939 -484.68939 -2.0713437e-07 6.9897449e-07 -8.798305e-07 -4.4054709e-07 -484.68939 0 1354677 -484.68939 -484.68939 2.3764907e-07 1.7484238e-07 2.8479724e-07 2.5330758e-07 -484.68939 0 Loop time of 13.3811 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.68935308 -484.689392755 -484.689392755 Force two-norm initial, final = 0.116266 3.44202e-10 Force max component initial, final = 0.104899 2.26809e-10 Final line search alpha, max atom move = 1 2.26809e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.337 | 12.337 | 12.337 | 0.0 | 92.20 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 0.18 Comm | 0.36495 | 0.36495 | 0.36495 | 0.0 | 2.73 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.16 Other | | 0.6324 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1354677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354677 -484.71026 -484.71026 -29.749507 127.1249 -10.374619 -205.9988 -484.71026 0 1354700 -484.71035 -484.71035 -32.750558 -37.236656 -26.20072 -34.814297 -484.71035 0 1354800 -484.71036 -484.71036 -2.2542838 -2.3908475 0.024075578 -4.3960795 -484.71036 0 1354900 -484.71037 -484.71037 -3.8319005 -5.0091241 -4.8523778 -1.6341996 -484.71037 0 1355000 -484.71037 -484.71037 0.5196958 -0.11845266 0.4032189 1.2743211 -484.71037 0 1355100 -484.71037 -484.71037 0.0026827475 -0.23284732 0.1674048 0.073490764 -484.71037 0 1355120 -484.71037 -484.71037 0.049310217 0.086380062 0.0032029746 0.058347613 -484.71037 0 Loop time of 8.64086 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.710258146 -484.710365752 -484.710365752 Force two-norm initial, final = 0.202571 8.46899e-05 Force max component initial, final = 0.164055 6.8788e-05 Final line search alpha, max atom move = 1 6.8788e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6321 | 7.6321 | 7.6321 | 0.0 | 88.33 Neigh | 0.16056 | 0.16056 | 0.16056 | 0.0 | 1.86 Comm | 0.29075 | 0.29075 | 0.29075 | 0.0 | 3.36 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.01 Other | | 0.5563 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1355120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355120 -484.76152 -484.76152 -108.98114 260.1085 -28.915335 -558.1366 -484.76152 0 1355200 -484.76211 -484.76211 -0.27717609 -11.175984 1.4191443 8.9253116 -484.76211 0 1355300 -484.76211 -484.76211 1.9779445 -0.47418988 3.7153652 2.6926582 -484.76211 0 1355400 -484.76211 -484.76211 -1.7195724 -1.8344813 -0.63284118 -2.6913949 -484.76211 0 1355500 -484.76211 -484.76211 0.00034246154 -0.02398852 -0.083255707 0.10827161 -484.76211 0 1355600 -484.76211 -484.76211 -0.00034427189 0.00034917353 -0.00030489991 -0.0010770893 -484.76211 0 1355700 -484.76211 -484.76211 1.451789e-06 -1.1081106e-06 -1.3436786e-06 6.8071562e-06 -484.76211 0 1355742 -484.76211 -484.76211 -5.1294279e-06 -2.7680113e-05 -7.6093291e-06 1.9901158e-05 -484.76211 0 Loop time of 12.3062 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.761524028 -484.762114695 -484.762114695 Force two-norm initial, final = 0.511212 2.89843e-08 Force max component initial, final = 0.444483 2.20402e-08 Final line search alpha, max atom move = 1 2.20402e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 85.22 Neigh | 0.55815 | 0.55815 | 0.55815 | 0.0 | 4.54 Comm | 0.29104 | 0.29104 | 0.29104 | 0.0 | 2.37 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.01 Other | | 0.9685 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1355742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355742 -484.84182 -484.84182 -175.58545 377.12885 -36.16287 -867.72233 -484.84182 0 1355800 -484.8432 -484.8432 44.30769 -2.4552725 153.62737 -18.249024 -484.8432 0 1355900 -484.84324 -484.84324 -6.0297983 -17.247425 6.8778279 -7.7197981 -484.84324 0 1356000 -484.84325 -484.84325 -1.3916234 1.7888962 -2.0631417 -3.9006248 -484.84325 0 1356100 -484.84325 -484.84325 -0.74501628 -0.99671199 -0.83402905 -0.40430781 -484.84325 0 1356200 -484.84325 -484.84325 -0.04174498 -0.051137208 -0.0061147427 -0.067982987 -484.84325 0 1356300 -484.84325 -484.84325 -0.018148891 -0.020400435 0.0015210843 -0.035567322 -484.84325 0 1356391 -484.84325 -484.84325 0.0012744511 -0.00033928969 -0.0034963215 0.0076589645 -484.84325 0 Loop time of 12.758 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 = -484.841820647 -484.843246181 -484.843246181 Force two-norm initial, final = 0.785606 7.15199e-06 Force max component initial, final = 0.690972 6.09924e-06 Final line search alpha, max atom move = 1 6.09924e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.145 | 11.145 | 11.145 | 0.0 | 87.35 Neigh | 0.43999 | 0.43999 | 0.43999 | 0.0 | 3.45 Comm | 0.39802 | 0.39802 | 0.39802 | 0.0 | 3.12 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 0.7736 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1356391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356391 -484.94921 -484.94921 -232.61514 497.11587 -48.792666 -1146.1686 -484.94921 0 1356400 -484.95097 -484.95097 -238.75949 -14.652753 -523.87267 -177.75305 -484.95097 0 1356500 -484.95171 -484.95171 14.866568 17.693558 26.686463 0.2196832 -484.95171 0 1356600 -484.95173 -484.95173 -5.4120759 -5.1022581 -1.5572305 -9.5767392 -484.95173 0 1356700 -484.95173 -484.95173 0.06632095 -3.0620277 1.7073154 1.5536751 -484.95173 0 1356800 -484.95173 -484.95173 -0.0047611333 0.86487022 -0.3088318 -0.57032182 -484.95173 0 1356900 -484.95173 -484.95173 0.0078901723 0.0046203309 0.01294818 0.0061020062 -484.95173 0 1357000 -484.95173 -484.95173 3.8086755e-05 9.1779456e-05 -0.00021340969 0.0002358905 -484.95173 0 1357100 -484.95173 -484.95173 4.2003495e-08 -7.0091634e-07 4.0210872e-07 4.2481811e-07 -484.95173 0 1357198 -484.95173 -484.95173 -3.8776536e-08 -4.0825789e-08 -2.7704406e-08 -4.7799412e-08 -484.95173 0 Loop time of 16.0821 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.949211028 -484.951733416 -484.951733416 Force two-norm initial, final = 1.03745 6.43999e-11 Force max component initial, final = 0.912582 3.80612e-11 Final line search alpha, max atom move = 1 3.80612e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.828 | 13.828 | 13.828 | 0.0 | 85.99 Neigh | 0.75279 | 0.75279 | 0.75279 | 0.0 | 4.68 Comm | 0.54075 | 0.54075 | 0.54075 | 0.0 | 3.36 Output | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.13 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.01 Other | | 0.9378 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 88 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 : 1357198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357198 -485.08054 -485.08054 -273.13117 621.13211 -65.089289 -1375.4363 -485.08054 0 1357200 -485.08092 -485.08092 -335.46053 -536.02483 -351.99126 -118.36551 -485.08092 0 1357300 -485.08422 -485.08422 -39.851603 7.2874864 -58.118856 -68.723439 -485.08422 0 1357400 -485.08426 -485.08426 -7.9259721 -7.5557326 -7.1920802 -9.0301035 -485.08426 0 1357500 -485.08427 -485.08427 0.43597457 -0.71513332 1.2410537 0.78200336 -485.08427 0 1357600 -485.08427 -485.08427 -0.056005271 -0.078998766 -0.064771876 -0.02424517 -485.08427 0 1357700 -485.08427 -485.08427 -0.0014973361 -0.00064660499 -0.0038922769 4.6873647e-05 -485.08427 0 1357800 -485.08427 -485.08427 2.8473904e-05 -0.00055319008 0.00020237972 0.00043623208 -485.08427 0 1357900 -485.08427 -485.08427 4.9249989e-05 -9.9082608e-05 7.5343099e-05 0.00017148948 -485.08427 0 1357966 -485.08427 -485.08427 4.8541723e-05 5.4387748e-05 5.4899646e-05 3.6337774e-05 -485.08427 0 Loop time of 15.5522 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.080541931 -485.084265457 -485.084265457 Force two-norm initial, final = 1.25338 6.80485e-08 Force max component initial, final = 1.09494 4.36988e-08 Final line search alpha, max atom move = 1 4.36988e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.214 | 13.214 | 13.214 | 0.0 | 84.97 Neigh | 0.87542 | 0.87542 | 0.87542 | 0.0 | 5.63 Comm | 0.4142 | 0.4142 | 0.4142 | 0.0 | 2.66 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.14 Other | | 1.026 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 110 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 : 1357966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357966 -485.23131 -485.23131 -335.32181 648.27156 -70.737261 -1583.4997 -485.23131 0 1358000 -485.23573 -485.23573 -59.558628 45.944721 -206.57328 -18.047327 -485.23573 0 1358100 -485.23627 -485.23627 7.8943655 10.307633 2.604596 10.770867 -485.23627 0 1358200 -485.23629 -485.23629 3.9002156 8.928842 15.601467 -12.829662 -485.23629 0 1358300 -485.23629 -485.23629 -0.693087 -0.89889886 -0.86825411 -0.31210803 -485.23629 0 1358400 -485.23629 -485.23629 -0.091829212 0.0037768598 -0.32933099 0.050066493 -485.23629 0 1358500 -485.23629 -485.23629 -6.72134e-05 0.00015210514 0.00063008571 -0.00098383105 -485.23629 0 1358515 -485.23629 -485.23629 -0.004047242 -0.0051731089 -0.0082396832 0.0012710663 -485.23629 0 Loop time of 11.4021 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 = -485.231309358 -485.236291963 -485.236291963 Force two-norm initial, final = 1.4215 7.86981e-06 Force max component initial, final = 1.26032 6.55704e-06 Final line search alpha, max atom move = 1 6.55704e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5121 | 9.5121 | 9.5121 | 0.0 | 83.42 Neigh | 0.86823 | 0.86823 | 0.86823 | 0.0 | 7.61 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 2.34 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.02162 | 0.02162 | 0.02162 | 0.0 | 0.19 Other | | 0.7332 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 114 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 : 1358515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358515 -485.39593 -485.39593 -344.5134 703.07108 -60.220473 -1676.3908 -485.39593 0 1358600 -485.40155 -485.40155 11.679388 28.346224 19.075362 -12.383423 -485.40155 0 1358700 -485.40168 -485.40168 -4.7952411 -5.3942135 -2.8749967 -6.116513 -485.40168 0 1358800 -485.40168 -485.40168 0.1770366 0.15872495 1.0168856 -0.64450074 -485.40168 0 1358900 -485.40168 -485.40168 -0.017197086 -0.0039857355 -0.018813987 -0.028791536 -485.40168 0 1358976 -485.40168 -485.40168 -0.01537959 -0.030644133 -0.0063582223 -0.0091364154 -485.40168 0 Loop time of 9.29895 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.395926956 -485.401684067 -485.401684067 Force two-norm initial, final = 1.51108 2.60148e-05 Force max component initial, final = 1.33393 2.43719e-05 Final line search alpha, max atom move = 1 2.43719e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5685 | 7.5685 | 7.5685 | 0.0 | 81.39 Neigh | 0.54061 | 0.54061 | 0.54061 | 0.0 | 5.81 Comm | 0.34014 | 0.34014 | 0.34014 | 0.0 | 3.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.23 Other | | 0.8282 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 65 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 : 1358976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358976 -485.56583 -485.56583 -372.17825 687.71447 -59.650588 -1744.5986 -485.56583 0 1359000 -485.57111 -485.57111 102.25397 22.731346 285.20281 -1.1722557 -485.57111 0 1359100 -485.57202 -485.57202 -6.6173357 0.063017696 -3.0979132 -16.817112 -485.57202 0 1359200 -485.57202 -485.57202 -2.2485853 -0.89370084 4.7745053 -10.62656 -485.57202 0 1359300 -485.57202 -485.57202 -1.2274459 -3.4731223 1.0966379 -1.3058532 -485.57202 0 1359400 -485.57203 -485.57203 -0.064867868 -0.11082428 -0.1645732 0.080793877 -485.57203 0 1359500 -485.57203 -485.57203 0.021602195 0.022918199 0.026712066 0.01517632 -485.57203 0 1359600 -485.57203 -485.57203 -0.020147034 -0.026685855 -0.021660946 -0.012094301 -485.57203 0 1359647 -485.57203 -485.57203 0.00063794465 0.00075238626 0.0042319222 -0.0030704745 -485.57203 0 Loop time of 13.3483 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.565828573 -485.572025358 -485.572025358 Force two-norm initial, final = 1.55764 4.2531e-06 Force max component initial, final = 1.38787 3.36609e-06 Final line search alpha, max atom move = 1 3.36609e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 85.71 Neigh | 0.69095 | 0.69095 | 0.69095 | 0.0 | 5.18 Comm | 0.40253 | 0.40253 | 0.40253 | 0.0 | 3.02 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.8117 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1359647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359647 -485.73096 -485.73096 -345.90697 614.96936 -23.852844 -1628.8374 -485.73096 0 1359700 -485.73628 -485.73628 8.2280506 -95.763706 104.13165 16.316203 -485.73628 0 1359800 -485.73667 -485.73667 15.948966 34.149817 -20.934742 34.631823 -485.73667 0 1359900 -485.73667 -485.73667 -4.5738497 -4.8301332 -2.1158962 -6.7755196 -485.73667 0 1360000 -485.73667 -485.73667 -0.51505344 0.29042609 -0.13095927 -1.7046272 -485.73667 0 1360100 -485.73667 -485.73667 -0.11142264 -0.49845 -0.10818642 0.27236851 -485.73667 0 1360200 -485.73667 -485.73667 -0.0071281426 0.021606662 -0.0027080337 -0.040283056 -485.73667 0 1360207 -485.73667 -485.73667 -0.023010652 -0.024011671 -0.033370209 -0.011650077 -485.73667 0 Loop time of 11.5227 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.730962623 -485.736674021 -485.736674021 Force two-norm initial, final = 1.44982 3.45012e-05 Force max component initial, final = 1.29546 2.65363e-05 Final line search alpha, max atom move = 1 2.65363e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 87.65 Neigh | 0.72144 | 0.72144 | 0.72144 | 0.0 | 6.26 Comm | 0.24607 | 0.24607 | 0.24607 | 0.0 | 2.14 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.4539 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 102 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 : 1360207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360207 -485.87952 -485.87952 -309.79007 496.13071 25.772396 -1451.2733 -485.87952 0 1360300 -485.88403 -485.88403 -6.561004 -2.7588476 3.9770565 -20.901221 -485.88403 0 1360400 -485.88412 -485.88412 0.16561762 -0.13533741 0.60876357 0.023426703 -485.88412 0 1360500 -485.88412 -485.88412 -0.39121762 -0.77406484 -0.46438794 0.06479991 -485.88412 0 1360600 -485.88412 -485.88412 0.00095726315 0.0015764023 0.00048247472 0.00081291244 -485.88412 0 1360700 -485.88412 -485.88412 1.7401469e-05 1.2191266e-05 1.3618671e-05 2.6394471e-05 -485.88412 0 1360800 -485.88412 -485.88412 2.2047229e-08 -4.3083013e-08 1.2070257e-07 -1.1477867e-08 -485.88412 0 1360821 -485.88412 -485.88412 2.1493118e-08 3.2071538e-08 1.7375278e-08 1.5032538e-08 -485.88412 0 Loop time of 12.367 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.879520081 -485.88411983 -485.88411983 Force two-norm initial, final = 1.27867 4.86705e-11 Force max component initial, final = 1.15397 2.54905e-11 Final line search alpha, max atom move = 1 2.54905e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 85.38 Neigh | 0.65623 | 0.65623 | 0.65623 | 0.0 | 5.31 Comm | 0.37069 | 0.37069 | 0.37069 | 0.0 | 3.00 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.01 Other | | 0.7796 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1360821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360821 -485.99936 -485.99936 -262.59436 322.19657 67.600601 -1177.5802 -485.99936 0 1360900 -486.00232 -486.00232 -12.3035 -48.697543 5.3786851 6.4083572 -486.00232 0 1361000 -486.00238 -486.00238 -3.3924642 -4.8595289 -2.0505118 -3.2673518 -486.00238 0 1361100 -486.00238 -486.00238 -0.34226816 -0.27537573 -0.4791291 -0.27229966 -486.00238 0 1361200 -486.00238 -486.00238 -6.2844416e-05 -0.0030066324 -0.0039918555 0.0068099546 -486.00238 0 1361300 -486.00238 -486.00238 3.079276e-07 6.2828329e-07 -2.689968e-08 3.2239918e-07 -486.00238 0 1361356 -486.00238 -486.00238 5.6246339e-08 4.4149308e-08 6.1022325e-08 6.3567385e-08 -486.00238 0 Loop time of 10.7828 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.999362381 -486.002378312 -486.002378312 Force two-norm initial, final = 1.02018 8.67012e-11 Force max component initial, final = 0.936155 5.05423e-11 Final line search alpha, max atom move = 1 5.05423e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1099 | 9.1099 | 9.1099 | 0.0 | 84.48 Neigh | 0.5369 | 0.5369 | 0.5369 | 0.0 | 4.98 Comm | 0.3555 | 0.3555 | 0.3555 | 0.0 | 3.30 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.01 Other | | 0.7791 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1361356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361356 -486.07973 -486.07973 -174.92037 110.91915 129.48084 -765.16111 -486.07973 0 1361400 -486.08099 -486.08099 16.1437 16.629077 16.500773 15.30125 -486.08099 0 1361500 -486.08106 -486.08106 1.4513344 -5.7733308 7.3585545 2.7687794 -486.08106 0 1361600 -486.08106 -486.08106 0.38329723 0.32501288 0.34511078 0.47976804 -486.08106 0 1361697 -486.08106 -486.08106 0.015607288 0.024263759 0.013636115 0.008921989 -486.08106 0 Loop time of 6.92055 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.079732823 -486.081063652 -486.081063652 Force two-norm initial, final = 0.656892 3.34667e-05 Force max component initial, final = 0.608192 1.92827e-05 Final line search alpha, max atom move = 1 1.92827e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5157 | 5.5157 | 5.5157 | 0.0 | 79.70 Neigh | 0.51198 | 0.51198 | 0.51198 | 0.0 | 7.40 Comm | 0.25611 | 0.25611 | 0.25611 | 0.0 | 3.70 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Other | | 0.6358 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1361697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361697 -486.11323 -486.11323 -68.740007 -103.20866 208.72403 -311.73539 -486.11323 0 1361700 -486.11328 -486.11328 12.243285 327.30585 -151.35531 -139.22069 -486.11328 0 1361800 -486.11349 -486.11349 3.6838438 2.0480993 4.2462301 4.7572021 -486.11349 0 1361900 -486.11349 -486.11349 -2.6533085 -3.7208497 -2.4821439 -1.756932 -486.11349 0 1362000 -486.11349 -486.11349 -0.17866127 -0.27873681 -0.2086588 -0.048588213 -486.11349 0 1362100 -486.11349 -486.11349 0.0098629922 0.015199789 -0.0010221506 0.015411338 -486.11349 0 1362200 -486.11349 -486.11349 -6.8524936e-07 -7.8046181e-05 -0.00010768313 0.00018367357 -486.11349 0 1362300 -486.11349 -486.11349 -9.7713672e-08 -9.8698745e-08 -6.4340877e-08 -1.3010139e-07 -486.11349 0 1362379 -486.11349 -486.11349 -3.7278134e-09 1.424147e-08 -5.4440339e-10 -2.4880506e-08 -486.11349 0 Loop time of 13.2301 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.11322681 -486.113487312 -486.113487312 Force two-norm initial, final = 0.322444 2.59272e-11 Force max component initial, final = 0.247759 1.97751e-11 Final line search alpha, max atom move = 1 1.97751e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.74 | 11.74 | 11.74 | 0.0 | 88.74 Neigh | 0.26702 | 0.26702 | 0.26702 | 0.0 | 2.02 Comm | 0.32561 | 0.32561 | 0.32561 | 0.0 | 2.46 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.8954 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1362379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362379 -486.0984 -486.0984 41.200259 -314.9726 277.60789 160.96549 -486.0984 0 1362400 -486.09851 -486.09851 -2.4880902 -8.8200479 -15.529451 16.885229 -486.09851 0 1362500 -486.09852 -486.09852 -1.378175 0.21137754 -1.2733237 -3.0725789 -486.09852 0 1362600 -486.09852 -486.09852 -2.2655189 -2.2828222 -3.8082103 -0.70552422 -486.09852 0 1362700 -486.09852 -486.09852 -0.54133672 -1.0296036 -0.42470823 -0.16969829 -486.09852 0 1362800 -486.09852 -486.09852 -1.1704915 -1.8142846 0.081538855 -1.7787289 -486.09852 0 1362900 -486.09852 -486.09852 -0.060962682 -0.046711341 -0.1822779 0.046101195 -486.09852 0 1363000 -486.09852 -486.09852 0.00018635541 9.0062838e-05 -3.1972556e-06 0.00047220065 -486.09852 0 1363100 -486.09852 -486.09852 -6.3647685e-06 -9.0828024e-06 -4.9852527e-09 -1.0006518e-05 -486.09852 0 1363200 -486.09852 -486.09852 2.382888e-08 1.1792351e-08 2.5073342e-08 3.4620947e-08 -486.09852 0 1363300 -486.09852 -486.09852 -9.1344142e-09 1.3016537e-08 -2.2418e-08 -1.8001779e-08 -486.09852 0 1363321 -486.09852 -486.09852 -1.5662848e-09 -3.7985992e-09 -1.8150892e-09 9.1483411e-10 -486.09852 0 Loop time of 18.0638 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.098395468 -486.098519393 -486.098519393 Force two-norm initial, final = 0.361591 4.89761e-12 Force max component initial, final = 0.250321 3.01938e-12 Final line search alpha, max atom move = 1 3.01938e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.916 | 15.916 | 15.916 | 0.0 | 88.11 Neigh | 0.29237 | 0.29237 | 0.29237 | 0.0 | 1.62 Comm | 0.56676 | 0.56676 | 0.56676 | 0.0 | 3.14 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0021 | 0.0021 | 0.0021 | 0.0 | 0.01 Other | | 1.286 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1363321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363321 -486.03994 -486.03994 127.21639 -520.48221 332.92 569.21139 -486.03994 0 1363400 -486.04075 -486.04075 -21.830045 -44.078518 -1.984431 -19.427186 -486.04075 0 1363500 -486.04076 -486.04076 -1.0895831 -2.3931236 0.98199122 -1.8576168 -486.04076 0 1363600 -486.04076 -486.04076 0.38124725 -0.18817265 1.9891504 -0.65723603 -486.04076 0 1363700 -486.04076 -486.04076 0.0059104839 -0.00030345016 0.0226551 -0.0046201982 -486.04076 0 1363800 -486.04076 -486.04076 0.00025070294 0.00038753329 6.8910982e-05 0.00029566456 -486.04076 0 1363900 -486.04076 -486.04076 3.7554422e-06 -1.7042518e-06 8.9148554e-07 1.2079093e-05 -486.04076 0 1364000 -486.04076 -486.04076 -3.2242947e-06 -5.0427915e-06 -3.4131646e-06 -1.2169279e-06 -486.04076 0 1364100 -486.04076 -486.04076 -3.6707064e-08 -8.4866033e-10 -7.075962e-08 -3.8512913e-08 -486.04076 0 1364149 -486.04076 -486.04076 1.5706366e-08 3.5225451e-08 -2.1271596e-09 1.4020806e-08 -486.04076 0 Loop time of 16.1498 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 = -486.039939739 -486.040759315 -486.040759315 Force two-norm initial, final = 0.686741 3.08505e-11 Force max component initial, final = 0.452386 2.80041e-11 Final line search alpha, max atom move = 1 2.80041e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.506 | 14.506 | 14.506 | 0.0 | 89.82 Neigh | 0.43113 | 0.43113 | 0.43113 | 0.0 | 2.67 Comm | 0.41782 | 0.41782 | 0.41782 | 0.0 | 2.59 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 0.7924 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1364149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364149 -485.94751 -485.94751 199.40147 -708.15668 358.74334 947.61774 -485.94751 0 1364200 -485.94943 -485.94943 -89.197472 -19.111061 -110.52018 -137.96118 -485.94943 0 1364300 -485.94949 -485.94949 0.21487395 1.8851672 -2.064864 0.8243186 -485.94949 0 1364400 -485.94949 -485.94949 -0.0035056703 0.26343937 -0.26842856 -0.0055278252 -485.94949 0 1364500 -485.94949 -485.94949 -0.072709343 -0.061173353 -0.059924428 -0.097030247 -485.94949 0 1364600 -485.94949 -485.94949 0.00078949871 -0.009223663 0.016487305 -0.0048951461 -485.94949 0 1364616 -485.94949 -485.94949 0.0001721164 -0.00077777197 -0.0003379096 0.0016320308 -485.94949 0 Loop time of 9.25533 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.947513472 -485.949494101 -485.949494101 Force two-norm initial, final = 1.01432 1.48925e-06 Force max component initial, final = 0.753183 1.29701e-06 Final line search alpha, max atom move = 1 1.29701e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0287 | 8.0287 | 8.0287 | 0.0 | 86.75 Neigh | 0.3463 | 0.3463 | 0.3463 | 0.0 | 3.74 Comm | 0.3558 | 0.3558 | 0.3558 | 0.0 | 3.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.01 Other | | 0.5233 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1364616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364616 -485.83312 -485.83312 228.56582 -817.06169 361.56064 1141.1985 -485.83312 0 1364700 -485.836 -485.836 -12.98998 -20.071024 -13.72141 -5.1775072 -485.836 0 1364800 -485.83602 -485.83602 -8.4630733 -12.094053 -11.395025 -1.9001412 -485.83602 0 1364900 -485.83602 -485.83602 0.1473403 -2.8232615 2.2916113 0.97367111 -485.83602 0 1365000 -485.83602 -485.83602 -0.32282489 0.029875525 -0.58626068 -0.4120895 -485.83602 0 1365100 -485.83602 -485.83602 0.00036979054 0.0043199103 0.0025570351 -0.0057675738 -485.83602 0 1365200 -485.83602 -485.83602 2.528538e-06 1.237445e-06 3.64644e-06 2.7017288e-06 -485.83602 0 1365300 -485.83602 -485.83602 1.7961476e-07 5.1453979e-07 -2.7495114e-07 2.9925562e-07 -485.83602 0 1365389 -485.83602 -485.83602 2.8927385e-09 1.7220174e-08 -2.6652921e-09 -5.8766667e-09 -485.83602 0 Loop time of 15.0869 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.833119937 -485.836021001 -485.836021001 Force two-norm initial, final = 1.19365 1.50194e-11 Force max component initial, final = 0.90715 1.36948e-11 Final line search alpha, max atom move = 1 1.36948e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.116 | 13.116 | 13.116 | 0.0 | 86.93 Neigh | 0.40173 | 0.40173 | 0.40173 | 0.0 | 2.66 Comm | 0.48946 | 0.48946 | 0.48946 | 0.0 | 3.24 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.01 Other | | 1.078 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1365389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365389 -485.9271 -485.9271 -193.36044 14.98266 311.53263 -906.5966 -485.9271 0 1365400 -485.92842 -485.92842 60.107722 111.77275 41.317305 27.233113 -485.92842 0 1365500 -485.92887 -485.92887 5.9201978 8.4217392 3.7248408 5.6140133 -485.92887 0 1365600 -485.92889 -485.92889 -1.3645764 0.39708998 -2.1848343 -2.3059849 -485.92889 0 1365700 -485.92889 -485.92889 -0.16950063 0.033879578 -0.35091755 -0.19146392 -485.92889 0 1365800 -485.92889 -485.92889 -0.0098370947 0.024635345 -0.023884604 -0.030262025 -485.92889 0 1365900 -485.92889 -485.92889 -0.0017418798 0.0082427574 0.00073617784 -0.014204575 -485.92889 0 1366000 -485.92889 -485.92889 -0.00028678215 -0.00076447008 0.00088368673 -0.0009795631 -485.92889 0 1366100 -485.92889 -485.92889 1.0202452e-05 1.0450941e-05 1.0302827e-05 9.8535865e-06 -485.92889 0 1366200 -485.92889 -485.92889 3.7348955e-08 3.4162699e-08 8.6451985e-08 -8.5678197e-09 -485.92889 0 1366219 -485.92889 -485.92889 3.4905342e-08 5.0528845e-08 5.5110903e-08 -9.237221e-10 -485.92889 0 Loop time of 16.3505 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.927099635 -485.928889109 -485.928889109 Force two-norm initial, final = 0.79971 6.09412e-11 Force max component initial, final = 0.720762 4.38039e-11 Final line search alpha, max atom move = 1 4.38039e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.488 | 14.488 | 14.488 | 0.0 | 88.61 Neigh | 0.5343 | 0.5343 | 0.5343 | 0.0 | 3.27 Comm | 0.27254 | 0.27254 | 0.27254 | 0.0 | 1.67 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.01 Other | | 1.054 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 72 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 : 1366219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366219 -485.81311 -485.81311 253.27347 -848.02881 432.29984 1175.5494 -485.81311 0 1366300 -485.81601 -485.81601 24.871708 25.17477 18.43803 31.002325 -485.81601 0 1366400 -485.81604 -485.81604 -3.8722476 -7.4120622 -4.8718197 0.66713925 -485.81604 0 1366500 -485.81604 -485.81604 -0.47387286 1.6716803 -2.4024186 -0.69088033 -485.81604 0 1366600 -485.81604 -485.81604 0.16036885 0.8099949 1.1224394 -1.4513277 -485.81604 0 1366700 -485.81604 -485.81604 0.012073374 -0.0276607 -0.015201403 0.079082226 -485.81604 0 1366800 -485.81604 -485.81604 -0.00015782208 -4.6855972e-05 -0.00048380108 5.7190821e-05 -485.81604 0 1366823 -485.81604 -485.81604 -0.00058439823 -0.00084920028 -0.00068650633 -0.00021748809 -485.81604 0 Loop time of 11.9094 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.813113395 -485.816041726 -485.816041726 Force two-norm initial, final = 1.24187 9.45791e-07 Force max component initial, final = 0.934472 6.7537e-07 Final line search alpha, max atom move = 1 6.7537e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 87.88 Neigh | 0.37542 | 0.37542 | 0.37542 | 0.0 | 3.15 Comm | 0.36251 | 0.36251 | 0.36251 | 0.0 | 3.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.01 Other | | 0.7042 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1366823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366823 -485.69783 -485.69783 248.50716 -832.51168 392.03066 1186.0025 -485.69783 0 1366900 -485.70076 -485.70076 18.216682 33.175075 -7.2792668 28.754237 -485.70076 0 1367000 -485.70079 -485.70079 1.6375275 -5.7882196 2.5582564 8.1425458 -485.70079 0 1367100 -485.70079 -485.70079 -0.25967792 -0.65540947 -0.082692999 -0.040931284 -485.70079 0 1367200 -485.70079 -485.70079 0.0024421842 0.0022470926 0.00085113821 0.0042283219 -485.70079 0 1367240 -485.70079 -485.70079 0.00037106585 0.00014891671 0.0045247823 -0.0035605014 -485.70079 0 Loop time of 8.55205 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.697825021 -485.700791632 -485.700791632 Force two-norm initial, final = 1.23471 5.06889e-06 Force max component initial, final = 0.942924 3.59735e-06 Final line search alpha, max atom move = 1 3.59735e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1962 | 7.1962 | 7.1962 | 0.0 | 84.15 Neigh | 0.58521 | 0.58521 | 0.58521 | 0.0 | 6.84 Comm | 0.28459 | 0.28459 | 0.28459 | 0.0 | 3.33 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.01 Other | | 0.4849 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1367240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367240 -485.58991 -485.58991 235.56673 -754.74027 341.95833 1119.4821 -485.58991 0 1367300 -485.59243 -485.59243 -33.631143 -39.978563 -34.210396 -26.704471 -485.59243 0 1367400 -485.59249 -485.59249 -0.25139456 -0.58214453 -0.51507859 0.34303943 -485.59249 0 1367500 -485.59249 -485.59249 -0.03869353 0.23343286 -0.070274302 -0.27923915 -485.59249 0 1367600 -485.59249 -485.59249 -0.0023438782 -0.0041926779 -0.0043821082 0.0015431514 -485.59249 0 1367700 -485.59249 -485.59249 -3.4130593e-06 -2.3101247e-06 -4.4764381e-06 -3.452615e-06 -485.59249 0 1367800 -485.59249 -485.59249 9.6533643e-09 6.5649504e-09 4.0233167e-08 -1.7838025e-08 -485.59249 0 1367900 -485.59249 -485.59249 -4.8793083e-09 -6.3046993e-09 -2.6412561e-09 -5.6919693e-09 -485.59249 0 1367920 -485.59249 -485.59249 -4.625314e-10 7.0948622e-09 1.7159545e-09 -1.0198411e-08 -485.59249 0 Loop time of 13.5055 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.589909778 -485.592494121 -485.592494121 Force two-norm initial, final = 1.14656 1.04741e-11 Force max component initial, final = 0.890173 8.10847e-12 Final line search alpha, max atom move = 1 8.10847e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.725 | 11.725 | 11.725 | 0.0 | 86.82 Neigh | 0.41438 | 0.41438 | 0.41438 | 0.0 | 3.07 Comm | 0.30116 | 0.30116 | 0.30116 | 0.0 | 2.23 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.16 Other | | 1.043 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1367920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367920 -485.49679 -485.49679 201.34916 -642.68969 274.06854 972.66862 -485.49679 0 1368000 -485.49869 -485.49869 3.4884516 4.3611932 4.5820345 1.5221272 -485.49869 0 1368100 -485.49871 -485.49871 -0.58505057 -2.2011694 -1.6266105 2.0726282 -485.49871 0 1368200 -485.49871 -485.49871 -0.17621466 0.34071281 -0.61243856 -0.25691823 -485.49871 0 1368300 -485.49871 -485.49871 -0.11325425 0.0012297661 -0.25130655 -0.089685953 -485.49871 0 1368400 -485.49871 -485.49871 -0.00017188752 -0.00011876251 -0.00019111794 -0.00020578209 -485.49871 0 1368500 -485.49871 -485.49871 -3.8801001e-05 -6.0278627e-05 -6.7495393e-05 1.1371015e-05 -485.49871 0 1368600 -485.49871 -485.49871 -1.9531612e-08 -2.8875564e-10 -1.6976117e-08 -4.1329962e-08 -485.49871 0 1368679 -485.49871 -485.49871 -2.1392778e-09 -4.8992847e-09 2.5918416e-09 -4.1103905e-09 -485.49871 0 Loop time of 14.9984 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.49678528 -485.498706642 -485.498706642 Force two-norm initial, final = 0.986191 1.52765e-11 Force max component initial, final = 0.773546 4.24316e-12 Final line search alpha, max atom move = 1 4.24316e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.224 | 13.224 | 13.224 | 0.0 | 88.17 Neigh | 0.4407 | 0.4407 | 0.4407 | 0.0 | 2.94 Comm | 0.4615 | 0.4615 | 0.4615 | 0.0 | 3.08 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.01 Other | | 0.8705 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1368679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368679 -485.42417 -485.42417 165.08135 -485.74476 218.78951 762.19929 -485.42417 0 1368700 -485.4252 -485.4252 -8.0157628 -16.497471 -30.669692 23.119874 -485.4252 0 1368800 -485.42534 -485.42534 -8.8280365 -4.7032964 -12.354064 -9.4267495 -485.42534 0 1368900 -485.42534 -485.42534 1.2738656 1.8193913 2.7779019 -0.77569639 -485.42534 0 1369000 -485.42534 -485.42534 0.047896707 -0.70178232 0.67993356 0.16553888 -485.42534 0 1369100 -485.42534 -485.42534 -0.0028537547 -0.08144324 0.052566463 0.020315513 -485.42534 0 1369200 -485.42534 -485.42534 2.1927192e-06 -0.00016156247 5.1490064e-05 0.00011665056 -485.42534 0 1369300 -485.42534 -485.42534 1.1833635e-05 -3.0152338e-05 7.4208084e-06 5.8232436e-05 -485.42534 0 1369400 -485.42534 -485.42534 9.2129803e-08 4.3043152e-08 9.0715995e-08 1.4263026e-07 -485.42534 0 1369500 -485.42534 -485.42534 7.6978876e-08 6.8495412e-08 9.625981e-08 6.6181406e-08 -485.42534 0 1369590 -485.42534 -485.42534 1.6935522e-07 8.1219124e-08 2.7860434e-07 1.4824219e-07 -485.42534 0 Loop time of 18.4119 on 1 procs for 911 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 = -485.424169187 -485.425340792 -485.425340792 Force two-norm initial, final = 0.766347 2.75698e-10 Force max component initial, final = 0.606244 2.21603e-10 Final line search alpha, max atom move = 1 2.21603e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.726 | 16.726 | 16.726 | 0.0 | 90.84 Neigh | 0.27392 | 0.27392 | 0.27392 | 0.0 | 1.49 Comm | 0.45798 | 0.45798 | 0.45798 | 0.0 | 2.49 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.01 Other | | 0.9514 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369590 -485.3757 -485.3757 132.29032 -296.36127 154.52816 538.70406 -485.3757 0 1369600 -485.37612 -485.37612 -14.00213 29.43958 -38.880733 -32.565237 -485.37612 0 1369700 -485.37625 -485.37625 7.6331045 19.995718 0.50150754 2.4020884 -485.37625 0 1369800 -485.37626 -485.37626 3.1495267 2.6274435 5.0563816 1.7647549 -485.37626 0 1369900 -485.37626 -485.37626 0.34894909 -0.090647982 0.41921028 0.71828497 -485.37626 0 1370000 -485.37626 -485.37626 -0.0072118135 0.012807597 0.048910054 -0.083353091 -485.37626 0 1370100 -485.37626 -485.37626 -0.015685084 0.020723052 -0.05255653 -0.015221774 -485.37626 0 1370138 -485.37626 -485.37626 -0.00079658727 -0.0051457504 -0.0052751118 0.0080311004 -485.37626 0 Loop time of 11.3253 on 1 procs for 548 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 = -485.375697419 -485.376255553 -485.376255553 Force two-norm initial, final = 0.522346 9.34414e-06 Force max component initial, final = 0.428524 6.38828e-06 Final line search alpha, max atom move = 1 6.38828e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 90.13 Neigh | 0.11454 | 0.11454 | 0.11454 | 0.0 | 1.01 Comm | 0.18617 | 0.18617 | 0.18617 | 0.0 | 1.64 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.8153 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1370138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370138 -485.35348 -485.35348 58.37249 -130.81761 70.012799 235.92229 -485.35348 0 1370200 -485.3536 -485.3536 5.3216582 8.1232463 12.25694 -4.4152114 -485.3536 0 1370300 -485.3536 -485.3536 -0.21386863 -0.7717999 0.62831851 -0.49812449 -485.3536 0 1370400 -485.3536 -485.3536 -0.024603051 -0.071971373 -0.0032107751 0.0013729952 -485.3536 0 1370500 -485.3536 -485.3536 -1.7122205e-05 0.00054455793 0.00053385534 -0.0011297799 -485.3536 0 1370600 -485.3536 -485.3536 -4.2749759e-08 -6.6069694e-07 5.4861076e-07 -1.6163093e-08 -485.3536 0 1370700 -485.3536 -485.3536 -1.0657807e-08 -5.6239408e-08 5.4636649e-09 1.8802323e-08 -485.3536 0 1370718 -485.3536 -485.3536 -5.4610427e-09 -1.9240019e-12 -3.2075921e-09 -1.3173612e-08 -485.3536 0 Loop time of 11.9239 on 1 procs for 580 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 = -485.35347959 -485.353601943 -485.353601943 Force two-norm initial, final = 0.230972 1.57139e-11 Force max component initial, final = 0.187685 1.048e-11 Final line search alpha, max atom move = 1 1.048e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 89.82 Neigh | 0.079056 | 0.079056 | 0.079056 | 0.0 | 0.66 Comm | 0.299 | 0.299 | 0.299 | 0.0 | 2.51 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.17 Modify | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.16 Other | | 0.7968 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1370718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370718 -485.35816 -485.35816 -12.374272 28.52349 -16.035574 -49.610731 -485.35816 0 1370800 -485.35818 -485.35818 0.80499451 -1.4711226 -1.068789 4.9548951 -485.35818 0 1370900 -485.35818 -485.35818 -1.2494178 -2.3561137 -0.47721182 -0.91492792 -485.35818 0 1371000 -485.35818 -485.35818 -0.42887477 -0.63756188 -0.30807651 -0.34098592 -485.35818 0 1371100 -485.35818 -485.35818 -0.44075319 -0.21833616 -0.27648457 -0.82743883 -485.35818 0 1371200 -485.35818 -485.35818 0.0022272135 0.0068228004 0.0041821125 -0.0043232723 -485.35818 0 1371300 -485.35818 -485.35818 0.0002856665 0.00035302122 0.00025206547 0.0002519128 -485.35818 0 1371400 -485.35818 -485.35818 2.0996381e-05 -7.8322752e-05 7.0098943e-05 7.1212952e-05 -485.35818 0 1371500 -485.35818 -485.35818 -4.5300899e-08 7.6286186e-07 -9.3938185e-07 4.0617299e-08 -485.35818 0 1371527 -485.35818 -485.35818 2.3431375e-08 4.5234596e-08 3.7577481e-08 -1.2517953e-08 -485.35818 0 Loop time of 16.5067 on 1 procs for 809 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 = -485.358162593 -485.358180495 -485.358180495 Force two-norm initial, final = 0.0534888 5.22605e-11 Force max component initial, final = 0.0394688 3.59866e-11 Final line search alpha, max atom move = 1 3.59866e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.777 | 14.777 | 14.777 | 0.0 | 89.52 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.69 Comm | 0.5082 | 0.5082 | 0.5082 | 0.0 | 3.08 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.023008 | 0.023008 | 0.023008 | 0.0 | 0.14 Other | | 1.084 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1371527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371527 -485.38974 -485.38974 -46.306697 226.75113 -80.002253 -285.66897 -485.38974 0 1371600 -485.38994 -485.38994 5.1204415 8.4246438 15.630044 -8.6933635 -485.38994 0 1371700 -485.38995 -485.38995 -0.6708737 -0.34326346 -1.2459798 -0.42337786 -485.38995 0 1371800 -485.38995 -485.38995 0.2014344 0.20030377 0.27220284 0.13179659 -485.38995 0 1371900 -485.38995 -485.38995 0.0059861263 0.0063218923 0.0061453782 0.0054911084 -485.38995 0 1372000 -485.38995 -485.38995 -3.7603197e-07 -7.0245402e-06 6.0073625e-06 -1.1091822e-07 -485.38995 0 1372088 -485.38995 -485.38995 7.7117974e-09 -4.4916221e-09 5.0276767e-08 -2.2649753e-08 -485.38995 0 Loop time of 11.8338 on 1 procs for 561 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 = -485.389739569 -485.389948125 -485.389948125 Force two-norm initial, final = 0.30954 4.47097e-11 Force max component initial, final = 0.227268 3.99984e-11 Final line search alpha, max atom move = 1 3.99984e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 87.13 Neigh | 0.40911 | 0.40911 | 0.40911 | 0.0 | 3.46 Comm | 0.37909 | 0.37909 | 0.37909 | 0.0 | 3.20 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.01 Other | | 0.7334 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1372088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372088 -485.44664 -485.44664 -120.59699 377.10114 -165.90084 -572.99127 -485.44664 0 1372100 -485.44722 -485.44722 -40.046979 -30.969702 -72.186357 -16.984878 -485.44722 0 1372200 -485.44736 -485.44736 0.098245354 -2.1757337 1.5697394 0.90073031 -485.44736 0 1372300 -485.44736 -485.44736 -0.98615271 -0.47477381 -1.2014912 -1.2821931 -485.44736 0 1372394 -485.44736 -485.44736 -0.033013107 -0.059930923 -0.041301872 0.0021934733 -485.44736 0 Loop time of 6.57344 on 1 procs for 306 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 = -485.446637539 -485.447358568 -485.447358568 Force two-norm initial, final = 0.582467 7.57262e-05 Force max component initial, final = 0.455835 4.76676e-05 Final line search alpha, max atom move = 1 4.76676e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7957 | 5.7957 | 5.7957 | 0.0 | 88.17 Neigh | 0.38169 | 0.38169 | 0.38169 | 0.0 | 5.81 Comm | 0.048918 | 0.048918 | 0.048918 | 0.0 | 0.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.01 Other | | 0.3463 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1372394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372394 -485.5264 -485.5264 -160.49336 528.31994 -224.14884 -785.65119 -485.5264 0 1372400 -485.52732 -485.52732 -112.90616 -133.1601 -24.305127 -181.25326 -485.52732 0 1372500 -485.52776 -485.52776 -3.3455685 -3.6342918 -1.6780114 -4.7244025 -485.52776 0 1372600 -485.52776 -485.52776 0.045794777 0.014177934 0.15437994 -0.031173543 -485.52776 0 1372700 -485.52776 -485.52776 0.0051095613 -0.0081316047 0.024982544 -0.0015222553 -485.52776 0 1372800 -485.52776 -485.52776 4.8994669e-05 0.00038019301 -2.7772254e-05 -0.00020543675 -485.52776 0 1372900 -485.52776 -485.52776 -1.7774231e-08 8.3967271e-08 -7.5854263e-08 -6.1435701e-08 -485.52776 0 1372946 -485.52776 -485.52776 -8.3290695e-09 -2.4977082e-09 -1.8137523e-08 -4.3519773e-09 -485.52776 0 Loop time of 11.6035 on 1 procs for 552 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 = -485.526397327 -485.527763224 -485.527763224 Force two-norm initial, final = 0.802852 2.25139e-11 Force max component initial, final = 0.624961 1.44276e-11 Final line search alpha, max atom move = 1 1.44276e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 87.94 Neigh | 0.24188 | 0.24188 | 0.24188 | 0.0 | 2.08 Comm | 0.26589 | 0.26589 | 0.26589 | 0.0 | 2.29 Output | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.01 Other | | 0.8888 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372946 -485.62463 -485.62463 -206.26435 656.96002 -284.37966 -991.37342 -485.62463 0 1373000 -485.62663 -485.62663 6.9452612 1.9994263 10.915292 7.9210656 -485.62663 0 1373100 -485.62673 -485.62673 -0.52697258 -1.5507692 -2.4621638 2.4320152 -485.62673 0 1373200 -485.62673 -485.62673 0.78340381 2.0680903 0.34093568 -0.058814511 -485.62673 0 1373300 -485.62673 -485.62673 -0.19899352 -0.17071694 -0.21460334 -0.21166029 -485.62673 0 1373400 -485.62673 -485.62673 -0.092664773 -0.089503827 -0.062665578 -0.12582491 -485.62673 0 1373500 -485.62673 -485.62673 -0.0057904459 -0.0084782007 -0.0048133813 -0.0040797558 -485.62673 0 1373600 -485.62673 -485.62673 -2.0183406e-06 2.9724097e-06 -2.3949409e-06 -6.6324907e-06 -485.62673 0 1373700 -485.62673 -485.62673 1.6912257e-06 -2.8398161e-06 5.0051803e-08 7.8634415e-06 -485.62673 0 1373800 -485.62673 -485.62673 8.9250488e-10 1.4745581e-09 2.7105456e-09 -1.5075891e-09 -485.62673 0 1373816 -485.62673 -485.62673 5.225371e-09 1.3907522e-08 -2.7701318e-09 4.5387234e-09 -485.62673 0 Loop time of 18.1377 on 1 procs for 870 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 = -485.624626432 -485.626727397 -485.626727397 Force two-norm initial, final = 1.00706 1.28478e-11 Force max component initial, final = 0.788522 1.10578e-11 Final line search alpha, max atom move = 1 1.10578e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.17 | 16.17 | 16.17 | 0.0 | 89.15 Neigh | 0.48627 | 0.48627 | 0.48627 | 0.0 | 2.68 Comm | 0.38202 | 0.38202 | 0.38202 | 0.0 | 2.11 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.12 Other | | 1.077 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1373816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373816 -485.73523 -485.73523 -242.03252 736.55454 -338.31652 -1124.3356 -485.73523 0 1373900 -485.7379 -485.7379 94.786026 83.493972 66.476356 134.38775 -485.7379 0 1374000 -485.73792 -485.73792 2.8416528 3.0620228 2.0108404 3.4520953 -485.73792 0 1374100 -485.73792 -485.73792 -0.34022362 -0.27469696 -0.20111544 -0.54485847 -485.73792 0 1374200 -485.73792 -485.73792 -0.00027832416 0.0065756561 -0.0093229501 0.0019123215 -485.73792 0 1374300 -485.73792 -485.73792 2.763655e-07 3.436836e-07 2.2735848e-07 2.580544e-07 -485.73792 0 1374400 -485.73792 -485.73792 -1.7697987e-09 -7.8694687e-09 2.9164651e-09 -3.5639238e-10 -485.73792 0 1374413 -485.73792 -485.73792 -1.1986845e-08 -7.1083014e-09 -2.0279877e-08 -8.5723558e-09 -485.73792 0 Loop time of 12.7115 on 1 procs for 597 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 = -485.735227582 -485.737922839 -485.737922839 Force two-norm initial, final = 1.14044 2.58532e-11 Force max component initial, final = 0.894156 1.61279e-11 Final line search alpha, max atom move = 1 1.61279e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.089 | 11.089 | 11.089 | 0.0 | 87.24 Neigh | 0.62253 | 0.62253 | 0.62253 | 0.0 | 4.90 Comm | 0.30002 | 0.30002 | 0.30002 | 0.0 | 2.36 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.01 Other | | 0.6979 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1374413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374413 -485.8503 -485.8503 -228.50201 809.75434 -367.31757 -1127.9428 -485.8503 0 1374500 -485.85314 -485.85314 17.510779 4.0482688 51.698961 -3.2148935 -485.85314 0 1374600 -485.85316 -485.85316 2.365984 0.47210732 4.922273 1.7035716 -485.85316 0 1374700 -485.85316 -485.85316 -0.18902874 0.0057748269 -0.33907487 -0.23378618 -485.85316 0 1374800 -485.85316 -485.85316 0.055503846 0.075448442 0.042660451 0.048402646 -485.85316 0 1374900 -485.85316 -485.85316 0.00011947648 -0.00019873325 -6.0041075e-05 0.00061720378 -485.85316 0 1375000 -485.85316 -485.85316 1.2689077e-06 1.7325517e-05 -4.2839924e-06 -9.234802e-06 -485.85316 0 1375100 -485.85316 -485.85316 1.8049007e-06 1.9835281e-06 1.1106468e-06 2.3205271e-06 -485.85316 0 1375200 -485.85316 -485.85316 -2.246975e-07 -1.8392982e-07 -1.8965878e-07 -3.005039e-07 -485.85316 0 1375300 -485.85316 -485.85316 2.2881814e-09 1.3594032e-09 1.4543329e-09 4.050808e-09 -485.85316 0 Loop time of 18.3063 on 1 procs for 887 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 = -485.850298525 -485.853163913 -485.853163913 Force two-norm initial, final = 1.1811 4.69627e-12 Force max component initial, final = 0.896886 3.22145e-12 Final line search alpha, max atom move = 1 3.22145e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.959 | 15.959 | 15.959 | 0.0 | 87.18 Neigh | 0.62832 | 0.62832 | 0.62832 | 0.0 | 3.43 Comm | 0.48847 | 0.48847 | 0.48847 | 0.0 | 2.67 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 0.01 Other | | 1.228 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1375300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375300 -485.95959 -485.95959 -226.41255 799.97834 -396.8627 -1082.3533 -485.95959 0 1375400 -485.96225 -485.96225 -17.680351 -13.070462 -32.301516 -7.6690732 -485.96225 0 1375500 -485.96226 -485.96226 -0.30595085 0.0040738884 -0.016355883 -0.90557057 -485.96226 0 1375600 -485.96226 -485.96226 0.14911033 0.18511067 0.14215555 0.12006478 -485.96226 0 1375700 -485.96226 -485.96226 -0.019477143 -0.029035441 -0.030296107 0.00090012059 -485.96226 0 1375769 -485.96226 -485.96226 -0.00015806913 -7.5898345e-05 -0.00026748391 -0.00013082514 -485.96226 0 Loop time of 9.61752 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 = -485.959587491 -485.962261907 -485.962261907 Force two-norm initial, final = 1.15161 6.47662e-07 Force max component initial, final = 0.860506 2.12666e-07 Final line search alpha, max atom move = 1 2.12666e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0962 | 8.0962 | 8.0962 | 0.0 | 84.18 Neigh | 0.62295 | 0.62295 | 0.62295 | 0.0 | 6.48 Comm | 0.26367 | 0.26367 | 0.26367 | 0.0 | 2.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.6335 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1375769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375769 -486.05183 -486.05183 -185.78041 761.79405 -425.09117 -894.04411 -486.05183 0 1375800 -486.05356 -486.05356 -56.947208 -19.524597 24.465129 -175.78216 -486.05356 0 1375900 -486.05376 -486.05376 -0.17252703 -4.3641357 9.1486256 -5.302071 -486.05376 0 1376000 -486.05377 -486.05377 2.543281 0.23115384 7.1785506 0.22013847 -486.05377 0 1376100 -486.05377 -486.05377 0.047352224 -0.011042863 0.26287152 -0.10977198 -486.05377 0 1376200 -486.05377 -486.05377 -0.023330892 -0.059237602 0.017138566 -0.027893638 -486.05377 0 1376300 -486.05377 -486.05377 -0.00012137809 -0.00010174948 -0.00013949151 -0.00012289328 -486.05377 0 1376400 -486.05377 -486.05377 3.1436469e-07 9.1994393e-06 -1.0770323e-05 2.5139774e-06 -486.05377 0 1376490 -486.05377 -486.05377 -1.2654471e-08 -3.6797731e-08 -7.0141406e-09 5.8484588e-09 -486.05377 0 Loop time of 14.6586 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.051832625 -486.053773913 -486.053773913 Force two-norm initial, final = 1.02171 1.85418e-10 Force max component initial, final = 0.710686 3.61255e-11 Final line search alpha, max atom move = 1 3.61255e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.671 | 12.671 | 12.671 | 0.0 | 86.44 Neigh | 0.63292 | 0.63292 | 0.63292 | 0.0 | 4.32 Comm | 0.282 | 0.282 | 0.282 | 0.0 | 1.92 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.15 Other | | 1.05 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1376490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376490 -486.11508 -486.11508 -146.97936 624.39906 -433.08588 -632.25128 -486.11508 0 1376500 -486.11581 -486.11581 55.678885 375.47785 -39.166827 -169.27436 -486.11581 0 1376600 -486.11606 -486.11606 2.3810627 1.7171013 2.8736973 2.5523894 -486.11606 0 1376700 -486.11606 -486.11606 -1.8662129 -5.8684757 -3.3773549 3.6471919 -486.11606 0 1376800 -486.11606 -486.11606 -0.08071686 -0.059411039 -0.322408 0.13966845 -486.11606 0 1376900 -486.11606 -486.11606 -0.081075281 -0.093057204 -0.11533526 -0.034833375 -486.11606 0 1376995 -486.11606 -486.11606 -0.0099698391 -0.0032421093 -0.014516815 -0.012150593 -486.11606 0 Loop time of 10.3263 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.115077464 -486.116062509 -486.116062509 Force two-norm initial, final = 0.803324 1.58352e-05 Force max component initial, final = 0.502522 1.15394e-05 Final line search alpha, max atom move = 1 1.15394e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8632 | 8.8632 | 8.8632 | 0.0 | 85.83 Neigh | 0.54906 | 0.54906 | 0.54906 | 0.0 | 5.32 Comm | 0.27116 | 0.27116 | 0.27116 | 0.0 | 2.63 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.01 Other | | 0.6415 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1376995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376995 -486.13859 -486.13859 -54.551359 467.86521 -389.74641 -241.77287 -486.13859 0 1377000 -486.13874 -486.13874 -93.982136 -110.99732 -139.1803 -31.768788 -486.13874 0 1377100 -486.1388 -486.1388 -0.11136529 -1.0567391 0.18707802 0.53556524 -486.1388 0 1377200 -486.1388 -486.1388 -0.12421883 -2.5682086 1.5609626 0.63458958 -486.1388 0 1377300 -486.1388 -486.1388 -0.61489088 -0.79456453 -0.74435869 -0.30574942 -486.1388 0 1377400 -486.1388 -486.1388 -0.028421816 -0.028682462 -2.7690813 2.7124983 -486.1388 0 1377500 -486.1388 -486.1388 0.13956029 0.27898651 0.25267139 -0.11297703 -486.1388 0 1377600 -486.1388 -486.1388 0.16054637 0.15969991 0.18497062 0.13696857 -486.1388 0 1377638 -486.1388 -486.1388 8.3841635e-05 0.007265424 -0.012645613 0.0056317142 -486.1388 0 Loop time of 12.671 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.138585584 -486.138803846 -486.138803846 Force two-norm initial, final = 0.525273 1.74453e-05 Force max component initial, final = 0.371834 1.00514e-05 Final line search alpha, max atom move = 1 1.00514e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.301 | 11.301 | 11.301 | 0.0 | 89.19 Neigh | 0.29291 | 0.29291 | 0.29291 | 0.0 | 2.31 Comm | 0.23344 | 0.23344 | 0.23344 | 0.0 | 1.84 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.01 Other | | 0.8423 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1377638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377638 -486.11523 -486.11523 48.492258 255.79153 -336.58996 226.2752 -486.11523 0 1377700 -486.11541 -486.11541 1.9302912 -2.6440405 5.3831109 3.0518032 -486.11541 0 1377800 -486.11541 -486.11541 0.1898559 -0.089044562 1.0694133 -0.41080106 -486.11541 0 1377900 -486.11541 -486.11541 0.55950661 0.3212911 0.64380808 0.71342064 -486.11541 0 1378000 -486.11541 -486.11541 1.4442483 0.65812731 1.3594273 2.3151901 -486.11541 0 1378100 -486.11541 -486.11541 0.12958648 0.1937735 0.065520211 0.12946572 -486.11541 0 1378200 -486.11541 -486.11541 3.0204346e-05 3.9400959e-05 4.664015e-05 4.5719288e-06 -486.11541 0 1378300 -486.11541 -486.11541 1.1388907e-06 -6.0319364e-06 4.1292087e-06 5.3193998e-06 -486.11541 0 1378400 -486.11541 -486.11541 -5.3419256e-09 -2.0288753e-08 -2.1200788e-08 2.5463764e-08 -486.11541 0 1378426 -486.11541 -486.11541 -1.1843102e-09 -2.4003985e-09 -1.0717903e-09 -8.0741871e-11 -486.11541 0 Loop time of 15.3819 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.115230081 -486.115409992 -486.115409992 Force two-norm initial, final = 0.387854 5.17075e-12 Force max component initial, final = 0.267495 1.90751e-12 Final line search alpha, max atom move = 1 1.90751e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.817 | 13.817 | 13.817 | 0.0 | 89.82 Neigh | 0.20069 | 0.20069 | 0.20069 | 0.0 | 1.30 Comm | 0.41551 | 0.41551 | 0.41551 | 0.0 | 2.70 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.017987 | 0.017987 | 0.017987 | 0.0 | 0.12 Other | | 0.9308 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1378426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378426 -486.04371 -486.04371 155.51293 35.729746 -272.05424 702.8633 -486.04371 0 1378500 -486.04481 -486.04481 3.1159624 -6.5744523 13.488067 2.4342726 -486.04481 0 1378600 -486.04483 -486.04483 0.62121337 3.4761692 -0.74938568 -0.8631434 -486.04483 0 1378700 -486.04483 -486.04483 0.45697466 0.38087707 0.55973743 0.43030948 -486.04483 0 1378800 -486.04483 -486.04483 0.041511941 0.065836605 0.01707502 0.041624197 -486.04483 0 1378900 -486.04483 -486.04483 0.00035510486 0.00034748354 0.00039543715 0.00032239389 -486.04483 0 1379000 -486.04483 -486.04483 1.6807429e-05 1.6186052e-05 1.8967599e-05 1.5268637e-05 -486.04483 0 1379082 -486.04483 -486.04483 -1.3756071e-09 1.0778893e-08 -1.9096593e-09 -1.2996055e-08 -486.04483 0 Loop time of 12.9864 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.043711748 -486.044829103 -486.044829103 Force two-norm initial, final = 0.630424 1.65987e-10 Force max component initial, final = 0.558595 3.79979e-11 Final line search alpha, max atom move = 1 3.79979e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.403 | 11.403 | 11.403 | 0.0 | 87.81 Neigh | 0.4542 | 0.4542 | 0.4542 | 0.0 | 3.50 Comm | 0.26854 | 0.26854 | 0.26854 | 0.0 | 2.07 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.042157 | 0.042157 | 0.042157 | 0.0 | 0.32 Other | | 0.818 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1379082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379082 -485.92879 -485.92879 255.50485 -190.29308 -202.92618 1159.7338 -485.92879 0 1379100 -485.93127 -485.93127 -50.935928 -10.910882 -53.410159 -88.486742 -485.93127 0 1379200 -485.93166 -485.93166 3.0287505 -0.9857793 9.95248 0.11955083 -485.93166 0 1379300 -485.93166 -485.93166 2.8435063 2.7080373 1.4696178 4.3528639 -485.93166 0 1379400 -485.93166 -485.93166 -1.7057803 -0.46439016 -1.6377071 -3.0152435 -485.93166 0 1379500 -485.93166 -485.93166 -0.05642184 0.016052188 -0.24234358 0.057025874 -485.93166 0 1379600 -485.93166 -485.93166 -0.027180601 -0.059966453 -0.015322407 -0.0062529427 -485.93166 0 1379700 -485.93166 -485.93166 -2.4000438e-05 -7.5720949e-05 0.00018172858 -0.00017800895 -485.93166 0 1379800 -485.93166 -485.93166 -9.5765839e-08 -5.8374211e-06 1.0347797e-05 -4.7976733e-06 -485.93166 0 1379862 -485.93166 -485.93166 7.8324739e-09 2.9918087e-08 -1.4014296e-08 7.5936302e-09 -485.93166 0 Loop time of 15.4988 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 = -485.928786587 -485.931662789 -485.931662789 Force two-norm initial, final = 0.99801 3.84127e-11 Force max component initial, final = 0.921772 2.37855e-11 Final line search alpha, max atom move = 1 2.37855e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.702 | 13.702 | 13.702 | 0.0 | 88.41 Neigh | 0.51462 | 0.51462 | 0.51462 | 0.0 | 3.32 Comm | 0.26726 | 0.26726 | 0.26726 | 0.0 | 1.72 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.13 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 0.9925 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1379862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379862 -485.78018 -485.78018 322.2418 -412.26309 -137.66997 1516.6585 -485.78018 0 1379900 -485.78469 -485.78469 148.55232 60.431122 270.11131 115.11453 -485.78469 0 1380000 -485.78493 -485.78493 9.2888412 12.445568 -8.0125836 23.433539 -485.78493 0 1380100 -485.78494 -485.78494 -0.80910694 0.30827822 -2.3557292 -0.37986982 -485.78494 0 1380200 -485.78494 -485.78494 -0.28940644 -0.91464757 0.5642733 -0.51784505 -485.78494 0 1380300 -485.78494 -485.78494 -0.014609508 -0.017928247 -0.014387844 -0.011512432 -485.78494 0 1380400 -485.78494 -485.78494 -1.0166714e-05 -6.8226217e-06 -1.021207e-05 -1.3465452e-05 -485.78494 0 1380421 -485.78494 -485.78494 1.6252093e-06 2.3793807e-06 2.5810433e-06 -8.4796282e-08 -485.78494 0 Loop time of 11.2242 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 = -485.78017601 -485.784935945 -485.784935945 Force two-norm initial, final = 1.31862 2.98725e-09 Force max component initial, final = 1.20564 2.05212e-09 Final line search alpha, max atom move = 1 2.05212e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6416 | 9.6416 | 9.6416 | 0.0 | 85.90 Neigh | 0.5658 | 0.5658 | 0.5658 | 0.0 | 5.04 Comm | 0.33021 | 0.33021 | 0.33021 | 0.0 | 2.94 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.685 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1380421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380421 -485.60991 -485.60991 386.05665 -567.42617 -63.549901 1789.146 -485.60991 0 1380500 -485.61619 -485.61619 62.692812 61.472202 84.262106 42.344129 -485.61619 0 1380600 -485.61626 -485.61626 -1.0372666 -1.4271803 -0.92651756 -0.75810201 -485.61626 0 1380700 -485.61626 -485.61626 1.2802783 1.6160456 0.77606448 1.4487248 -485.61626 0 1380800 -485.61626 -485.61626 1.4445721 0.84230373 1.3395294 2.151883 -485.61626 0 1380900 -485.61626 -485.61626 0.075458717 0.22853047 0.1542317 -0.15638602 -485.61626 0 1380951 -485.61626 -485.61626 0.0041081327 0.0029919442 0.00041075867 0.0089216952 -485.61626 0 Loop time of 10.8172 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.609906625 -485.616258887 -485.616258887 Force two-norm initial, final = 1.56616 9.78259e-06 Force max component initial, final = 1.42253 7.09221e-06 Final line search alpha, max atom move = 1 7.09221e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3697 | 9.3697 | 9.3697 | 0.0 | 86.62 Neigh | 0.61612 | 0.61612 | 0.61612 | 0.0 | 5.70 Comm | 0.22828 | 0.22828 | 0.22828 | 0.0 | 2.11 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.6017 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1380951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380951 -485.43055 -485.43055 395.49636 -691.37458 -22.85246 1900.7161 -485.43055 0 1381000 -485.4374 -485.4374 135.14161 347.64261 11.197671 46.58454 -485.4374 0 1381100 -485.4376 -485.4376 3.3415067 4.9818544 12.957315 -7.9146496 -485.4376 0 1381200 -485.43761 -485.43761 4.3108684 0.8445497 3.3452143 8.7428412 -485.43761 0 1381300 -485.43761 -485.43761 3.6376661 2.4515469 4.6419517 3.8194998 -485.43761 0 1381400 -485.43761 -485.43761 -0.9870452 -0.20485388 -1.4251561 -1.3311256 -485.43761 0 1381500 -485.43761 -485.43761 -0.005154888 0.052590315 0.025927494 -0.093982473 -485.43761 0 1381600 -485.43761 -485.43761 -0.059751296 -0.065264737 -0.039785884 -0.074203267 -485.43761 0 1381700 -485.43761 -485.43761 -5.6857168e-05 -0.00052843605 0.00038060116 -2.273661e-05 -485.43761 0 1381800 -485.43761 -485.43761 -2.627936e-05 -9.4901666e-06 -4.2521398e-05 -2.6826514e-05 -485.43761 0 1381900 -485.43761 -485.43761 1.2045787e-07 7.8986257e-08 1.8230249e-07 1.0008485e-07 -485.43761 0 1381919 -485.43761 -485.43761 9.1160413e-08 8.3862551e-08 -7.1653429e-09 1.9678403e-07 -485.43761 0 Loop time of 19.9642 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.430551258 -485.437613797 -485.437613797 Force two-norm initial, final = 1.6852 1.71473e-10 Force max component initial, final = 1.51159 1.56468e-10 Final line search alpha, max atom move = 1 1.56468e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.784 | 16.784 | 16.784 | 0.0 | 84.07 Neigh | 1.3084 | 1.3084 | 1.3084 | 0.0 | 6.55 Comm | 0.63079 | 0.63079 | 0.63079 | 0.0 | 3.16 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.002126 | 0.002126 | 0.002126 | 0.0 | 0.01 Other | | 1.238 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 160 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 : 1381919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381919 -485.25283 -485.25283 385.29147 -756.60398 -1.7418746 1914.2203 -485.25283 0 1382000 -485.25971 -485.25971 7.010288 8.4139431 15.40967 -2.7927486 -485.25971 0 1382100 -485.25981 -485.25981 -4.1215973 -1.8484038 -6.1678123 -4.3485757 -485.25981 0 1382200 -485.25981 -485.25981 0.36268729 0.32292137 -2.9572095 3.72235 -485.25981 0 1382300 -485.25981 -485.25981 -0.018391299 -0.22828263 0.19574546 -0.022636729 -485.25981 0 1382400 -485.25981 -485.25981 0.027160153 0.11253935 0.058076454 -0.08913534 -485.25981 0 1382500 -485.25981 -485.25981 9.0548397e-05 -0.0022038173 0.001503215 0.00097224749 -485.25981 0 1382600 -485.25981 -485.25981 6.1372721e-06 9.2725428e-05 -1.3855809e-05 -6.0457803e-05 -485.25981 0 1382700 -485.25981 -485.25981 -7.6424852e-08 4.0830643e-07 1.8068971e-07 -8.182707e-07 -485.25981 0 1382800 -485.25981 -485.25981 -4.4770907e-09 -9.1367767e-09 2.1368902e-08 -2.5663398e-08 -485.25981 0 1382801 -485.25981 -485.25981 1.5366546e-08 6.6677016e-10 3.9796446e-09 4.1453223e-08 -485.25981 0 Loop time of 17.5219 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.252833637 -485.259809167 -485.259809167 Force two-norm initial, final = 1.71227 4.15608e-11 Force max component initial, final = 1.52271 3.29691e-11 Final line search alpha, max atom move = 1 3.29691e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 87.25 Neigh | 0.70865 | 0.70865 | 0.70865 | 0.0 | 4.04 Comm | 0.21542 | 0.21542 | 0.21542 | 0.0 | 1.23 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.01 Other | | 1.308 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1382801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382801 -485.08594 -485.08594 373.69915 -730.7475 24.663966 1827.181 -485.08594 0 1382900 -485.09214 -485.09214 1.5983617 3.9007539 -5.7223268 6.616658 -485.09214 0 1383000 -485.09215 -485.09215 2.3565491 2.8675634 2.1254296 2.0766543 -485.09215 0 1383100 -485.09215 -485.09215 -0.77458453 -1.1323687 -1.5321383 0.34075344 -485.09215 0 1383200 -485.09215 -485.09215 0.13936634 -0.038021548 1.0149805 -0.55885998 -485.09215 0 1383300 -485.09215 -485.09215 0.047683379 0.07026628 -0.031091042 0.1038749 -485.09215 0 1383315 -485.09215 -485.09215 -0.046790397 0.011428859 -0.064866004 -0.086934044 -485.09215 0 Loop time of 10.5086 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 = -485.085939022 -485.092149408 -485.092149408 Force two-norm initial, final = 1.63604 8.69793e-05 Force max component initial, final = 1.45384 6.91608e-05 Final line search alpha, max atom move = 1 6.91608e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0295 | 9.0295 | 9.0295 | 0.0 | 85.93 Neigh | 0.5832 | 0.5832 | 0.5832 | 0.0 | 5.55 Comm | 0.24757 | 0.24757 | 0.24757 | 0.0 | 2.36 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.01 Other | | 0.6469 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1383315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383315 -484.93699 -484.93699 336.07354 -682.87316 40.011528 1651.0823 -484.93699 0 1383400 -484.94194 -484.94194 1.8934246 17.338398 -17.952273 6.2941496 -484.94194 0 1383500 -484.94199 -484.94199 0.76701175 -0.30602627 2.7834557 -0.17639413 -484.94199 0 1383600 -484.94199 -484.94199 -0.026598802 -0.010073985 -0.12663039 0.056907968 -484.94199 0 1383700 -484.94199 -484.94199 -0.010160156 -0.039878067 -0.10390371 0.11330132 -484.94199 0 1383800 -484.94199 -484.94199 -2.4318779e-05 -0.00022965109 0.000158768 -2.0732461e-06 -484.94199 0 1383870 -484.94199 -484.94199 -8.5825472e-07 -7.0470493e-07 2.4564521e-06 -4.3265114e-06 -484.94199 0 Loop time of 11.1049 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.936992358 -484.941986462 -484.941986462 Force two-norm initial, final = 1.4845 6.61646e-09 Force max component initial, final = 1.31405 3.44293e-09 Final line search alpha, max atom move = 1 3.44293e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8168 | 9.8168 | 9.8168 | 0.0 | 88.40 Neigh | 0.49851 | 0.49851 | 0.49851 | 0.0 | 4.49 Comm | 0.28228 | 0.28228 | 0.28228 | 0.0 | 2.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.01 Other | | 0.5059 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1383870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383870 -484.81105 -484.81105 293.75281 -587.16063 44.848457 1423.5706 -484.81105 0 1383900 -484.8144 -484.8144 86.27755 46.604958 139.54283 72.684856 -484.8144 0 1384000 -484.81467 -484.81467 3.2123132 6.7522606 0.619935 2.2647441 -484.81467 0 1384100 -484.81468 -484.81468 -1.0194594 -1.2152899 -0.19213878 -1.6509496 -484.81468 0 1384200 -484.81468 -484.81468 -0.055228523 -0.042911789 -0.21762719 0.094853409 -484.81468 0 1384300 -484.81468 -484.81468 0.31252763 0.4339287 -0.029681053 0.53333526 -484.81468 0 1384400 -484.81468 -484.81468 0.0004170037 0.00084648192 0.00023455961 0.00016996958 -484.81468 0 1384500 -484.81468 -484.81468 0.00012971005 0.00033513501 8.340794e-05 -2.9412795e-05 -484.81468 0 1384600 -484.81468 -484.81468 1.9392805e-07 3.1312988e-08 -3.452176e-06 4.0026471e-06 -484.81468 0 1384700 -484.81468 -484.81468 -7.621479e-08 -1.2634699e-07 -7.141205e-08 -3.0885326e-08 -484.81468 0 1384766 -484.81468 -484.81468 -1.0036057e-08 -1.278796e-08 -1.8714371e-08 1.3941612e-09 -484.81468 0 Loop time of 17.8884 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.811053492 -484.814678848 -484.814678848 Force two-norm initial, final = 1.27845 2.03971e-11 Force max component initial, final = 1.13325 1.48997e-11 Final line search alpha, max atom move = 1 1.48997e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.447 | 15.447 | 15.447 | 0.0 | 86.35 Neigh | 0.79722 | 0.79722 | 0.79722 | 0.0 | 4.46 Comm | 0.54879 | 0.54879 | 0.54879 | 0.0 | 3.07 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.01 Other | | 1.093 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1384766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384766 -484.71156 -484.71156 226.53431 -467.34541 27.732764 1119.2156 -484.71156 0 1384800 -484.71366 -484.71366 25.542791 20.178003 21.095564 35.354805 -484.71366 0 1384900 -484.71381 -484.71381 -1.3237517 9.6311292 0.43677229 -14.039157 -484.71381 0 1385000 -484.71382 -484.71382 1.4354821 0.75343224 0.69541384 2.8576001 -484.71382 0 1385100 -484.71382 -484.71382 0.21061326 0.42151412 -0.68304267 0.89336834 -484.71382 0 1385200 -484.71382 -484.71382 -0.0073394602 -0.014813534 0.032701452 -0.039906299 -484.71382 0 1385300 -484.71382 -484.71382 -0.00059466979 0.0014784512 0.0019004853 -0.0051629458 -484.71382 0 1385382 -484.71382 -484.71382 -0.00070793268 -0.00045500363 -0.00092019179 -0.00074860262 -484.71382 0 Loop time of 12.32 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.711556325 -484.713815514 -484.713815514 Force two-norm initial, final = 1.00714 2.17162e-06 Force max component initial, final = 0.891144 7.32755e-07 Final line search alpha, max atom move = 1 7.32755e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 86.13 Neigh | 0.46123 | 0.46123 | 0.46123 | 0.0 | 3.74 Comm | 0.24211 | 0.24211 | 0.24211 | 0.0 | 1.97 Output | 0.020711 | 0.020711 | 0.020711 | 0.0 | 0.17 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.01 Other | | 0.9837 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1385382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385382 -484.64083 -484.64083 157.15416 -340.58979 22.544706 789.50758 -484.64083 0 1385400 -484.64184 -484.64184 43.005608 53.965772 15.472087 59.578965 -484.64184 0 1385500 -484.64198 -484.64198 -2.5664986 -13.636643 1.4382237 4.4989237 -484.64198 0 1385600 -484.64198 -484.64198 0.15027739 1.9556577 -0.083371065 -1.4214545 -484.64198 0 1385700 -484.64198 -484.64198 0.31803727 0.27602079 -0.49742827 1.1755193 -484.64198 0 1385800 -484.64198 -484.64198 -0.029089024 -0.023552862 0.0022010608 -0.06591527 -484.64198 0 1385900 -484.64198 -484.64198 -0.00037199403 0.0062028784 -0.0026249082 -0.0046939524 -484.64198 0 1386000 -484.64198 -484.64198 -6.7145331e-05 -4.9213669e-05 0.00024747544 -0.00039969776 -484.64198 0 1386100 -484.64198 -484.64198 -7.9524746e-07 -1.5641858e-06 -9.7138282e-08 -7.2441834e-07 -484.64198 0 1386200 -484.64198 -484.64198 1.1369843e-09 -8.327874e-09 1.76933e-08 -5.9544736e-09 -484.64198 0 1386240 -484.64198 -484.64198 1.3311178e-09 3.5681296e-10 4.0886176e-09 -4.5207726e-10 -484.64198 0 Loop time of 16.9011 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 = -484.640833882 -484.6419793 -484.6419793 Force two-norm initial, final = 0.714436 1.22645e-11 Force max component initial, final = 0.628726 3.25623e-12 Final line search alpha, max atom move = 1 3.25623e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.127 | 15.127 | 15.127 | 0.0 | 89.50 Neigh | 0.40706 | 0.40706 | 0.40706 | 0.0 | 2.41 Comm | 0.32565 | 0.32565 | 0.32565 | 0.0 | 1.93 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 0.01 Other | | 1.039 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1386240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386240 -484.60048 -484.60048 104.08834 -187.1755 8.9009936 490.53951 -484.60048 0 1386300 -484.60088 -484.60088 0.076271665 0.030509137 -19.117986 19.316292 -484.60088 0 1386400 -484.60089 -484.60089 0.023808835 -2.1810215 -2.1494943 4.4019424 -484.60089 0 1386500 -484.60089 -484.60089 -0.34953582 -0.0011426491 0.14564136 -1.1931062 -484.60089 0 1386600 -484.60089 -484.60089 -0.0089840367 -0.029314937 0.0064732289 -0.0041104024 -484.60089 0 1386700 -484.60089 -484.60089 0.0015147705 0.011433178 -0.0096069531 0.0027180863 -484.60089 0 1386799 -484.60089 -484.60089 -0.00020508222 -0.00014165067 -0.00049707225 2.3476261e-05 -484.60089 0 Loop time of 10.9188 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 = -484.600480416 -484.600888226 -484.600888226 Force two-norm initial, final = 0.4347 4.43279e-07 Force max component initial, final = 0.390688 3.95912e-07 Final line search alpha, max atom move = 1 3.95912e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8188 | 9.8188 | 9.8188 | 0.0 | 89.93 Neigh | 0.24327 | 0.24327 | 0.24327 | 0.0 | 2.23 Comm | 0.26773 | 0.26773 | 0.26773 | 0.0 | 2.45 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.5875 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1386799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386799 -484.59127 -484.59127 21.188738 -44.21446 2.2670846 105.51359 -484.59127 0 1386800 -484.59128 -484.59128 -17.9047 -16.772522 -8.1545971 -28.78698 -484.59128 0 1386900 -484.59131 -484.59131 -3.422457 0.576083 2.2015845 -13.045039 -484.59131 0 1387000 -484.59131 -484.59131 0.54217252 0.066726771 0.11216857 1.4476222 -484.59131 0 1387100 -484.59131 -484.59131 -0.1344333 0.05639563 -0.49913419 0.039438644 -484.59131 0 1387200 -484.59131 -484.59131 -0.017367151 0.085080477 -0.16351806 0.026336126 -484.59131 0 1387300 -484.59131 -484.59131 -0.00028970121 0.0017627712 -0.00079164239 -0.0018402325 -484.59131 0 1387400 -484.59131 -484.59131 -4.6174147e-07 -6.5954928e-07 3.1261089e-07 -1.038286e-06 -484.59131 0 1387500 -484.59131 -484.59131 -1.4371384e-08 -3.114887e-08 -1.3430529e-08 1.4652481e-09 -484.59131 0 1387600 -484.59131 -484.59131 2.5867736e-09 -2.0992313e-09 -9.3251308e-09 1.9184683e-08 -484.59131 0 1387621 -484.59131 -484.59131 -1.652599e-08 -1.8108587e-08 -7.3890331e-09 -2.4080352e-08 -484.59131 0 Loop time of 15.7773 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.591273101 -484.591310866 -484.591310866 Force two-norm initial, final = 0.0982505 2.75518e-11 Force max component initial, final = 0.0840421 1.918e-11 Final line search alpha, max atom move = 1 1.918e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 90.81 Neigh | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.83 Comm | 0.3106 | 0.3106 | 0.3106 | 0.0 | 1.97 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0017471 | 0.0017471 | 0.0017471 | 0.0 | 0.01 Other | | 1.006 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1387621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387621 -484.61314 -484.61314 -32.183324 127.70143 -5.7419013 -218.5095 -484.61314 0 1387700 -484.61326 -484.61326 -4.6922817 -0.56017992 -12.335254 -1.1814115 -484.61326 0 1387800 -484.61326 -484.61326 0.17294549 0.16775173 0.1336716 0.21741314 -484.61326 0 1387900 -484.61326 -484.61326 -0.0093289749 0.023362965 0.034932143 -0.086282033 -484.61326 0 1387992 -484.61326 -484.61326 -0.00072354691 -0.0090097349 0.0087144396 -0.0018753454 -484.61326 0 Loop time of 7.21306 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.613144541 -484.61326156 -484.61326156 Force two-norm initial, final = 0.211675 1.80878e-05 Force max component initial, final = 0.174047 7.17597e-06 Final line search alpha, max atom move = 1 7.17597e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4859 | 6.4859 | 6.4859 | 0.0 | 89.92 Neigh | 0.10601 | 0.10601 | 0.10601 | 0.0 | 1.47 Comm | 0.26797 | 0.26797 | 0.26797 | 0.0 | 3.72 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.01 Other | | 0.3522 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1387992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387992 -484.66585 -484.66585 -104.66283 262.452 -5.3009402 -571.13955 -484.66585 0 1388000 -484.66628 -484.66628 13.045226 96.3165 20.288616 -77.469437 -484.66628 0 1388100 -484.66646 -484.66646 -0.92692263 2.425281 -2.8562894 -2.3497595 -484.66646 0 1388200 -484.66647 -484.66647 0.28275691 1.3514858 -0.21584877 -0.28736626 -484.66647 0 1388300 -484.66647 -484.66647 0.033908601 -0.063203733 0.17397428 -0.0090447446 -484.66647 0 1388395 -484.66647 -484.66647 7.1358806e-05 2.8886241e-05 0.00015336426 3.1825914e-05 -484.66647 0 Loop time of 7.96497 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.665851189 -484.666467369 -484.666467369 Force two-norm initial, final = 0.521624 3.19663e-06 Force max component initial, final = 0.45491 9.1022e-07 Final line search alpha, max atom move = 1 9.1022e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9876 | 6.9876 | 6.9876 | 0.0 | 87.73 Neigh | 0.25607 | 0.25607 | 0.25607 | 0.0 | 3.21 Comm | 0.13327 | 0.13327 | 0.13327 | 0.0 | 1.67 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.041627 | 0.041627 | 0.041627 | 0.0 | 0.52 Other | | 0.5463 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1388395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388395 -484.7482 -484.7482 -181.05782 370.21121 -17.758613 -895.62605 -484.7482 0 1388400 -484.74919 -484.74919 -64.156523 108.29738 -181.02847 -119.73848 -484.74919 0 1388500 -484.74969 -484.74969 -18.742716 -16.839656 -31.875836 -7.512655 -484.74969 0 1388600 -484.7497 -484.7497 1.6239011 -2.4743424 6.1961904 1.1498553 -484.7497 0 1388700 -484.7497 -484.7497 0.035553011 0.037787668 0.07210537 -0.0032340037 -484.7497 0 1388800 -484.7497 -484.7497 0.013587659 0.047157868 0.048029165 -0.054424057 -484.7497 0 1388886 -484.7497 -484.7497 0.00099188135 0.0010728231 0.0013908163 0.00051200458 -484.7497 0 Loop time of 9.70943 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 = -484.748199255 -484.749702685 -484.749702685 Force two-norm initial, final = 0.804604 1.46146e-06 Force max component initial, final = 0.713305 1.10759e-06 Final line search alpha, max atom move = 1 1.10759e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4495 | 8.4495 | 8.4495 | 0.0 | 87.02 Neigh | 0.39801 | 0.39801 | 0.39801 | 0.0 | 4.10 Comm | 0.35661 | 0.35661 | 0.35661 | 0.0 | 3.67 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.22 Other | | 0.4836 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1388886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388886 -484.85838 -484.85838 -247.90523 481.78535 -35.336927 -1190.1641 -484.85838 0 1388900 -484.86049 -484.86049 129.27751 166.04641 60.240667 161.54546 -484.86049 0 1389000 -484.86103 -484.86103 0.47703189 -6.5614165 -18.469725 26.462238 -484.86103 0 1389100 -484.86105 -484.86105 -1.0461697 -1.3373042 -0.92599375 -0.87521104 -484.86105 0 1389200 -484.86105 -484.86105 -0.23617051 -0.39442621 -0.48622835 0.17214302 -484.86105 0 1389300 -484.86105 -484.86105 0.025565617 0.014574958 0.036057473 0.026064419 -484.86105 0 1389400 -484.86105 -484.86105 -0.0029330412 -0.00052629706 -0.0049971825 -0.0032756439 -484.86105 0 1389500 -484.86105 -484.86105 3.9655067e-05 -4.1579123e-05 0.00012435815 3.6186172e-05 -484.86105 0 1389600 -484.86105 -484.86105 -3.8905701e-08 1.8836811e-07 -3.5716455e-07 5.2079336e-08 -484.86105 0 1389670 -484.86105 -484.86105 7.1119076e-09 1.8521625e-08 1.8123347e-08 -1.5309249e-08 -484.86105 0 Loop time of 15.5709 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.858380148 -484.861053649 -484.861053649 Force two-norm initial, final = 1.06612 2.62465e-11 Force max component initial, final = 0.947757 1.47444e-11 Final line search alpha, max atom move = 1 1.47444e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 88.85 Neigh | 0.66997 | 0.66997 | 0.66997 | 0.0 | 4.30 Comm | 0.24476 | 0.24476 | 0.24476 | 0.0 | 1.57 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.12 Other | | 0.8031 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1389670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389670 -484.99346 -484.99346 -290.35106 594.61484 -35.208848 -1430.4592 -484.99346 0 1389700 -484.99701 -484.99701 -94.091435 20.976336 -182.34838 -120.90227 -484.99701 0 1389800 -484.99742 -484.99742 -17.054873 -27.653378 -5.9711388 -17.540103 -484.99742 0 1389900 -484.99742 -484.99742 -1.6466801 -6.2212386 -0.61452275 1.8957209 -484.99742 0 1390000 -484.99742 -484.99742 0.12767612 -0.021082928 0.1778342 0.22627709 -484.99742 0 1390100 -484.99742 -484.99742 -0.00045170785 -0.0011839388 4.1033514e-05 -0.00021221829 -484.99742 0 1390200 -484.99742 -484.99742 -3.1326173e-07 -3.0915149e-06 -3.9396062e-06 6.0913359e-06 -484.99742 0 1390226 -484.99742 -484.99742 -4.153283e-07 -1.6302081e-06 8.3074102e-07 -4.465178e-07 -484.99742 0 Loop time of 11.3828 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.993459773 -484.997422978 -484.997422978 Force two-norm initial, final = 1.28647 1.79488e-09 Force max component initial, final = 1.1389 1.29742e-09 Final line search alpha, max atom move = 1 1.29742e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4201 | 9.4201 | 9.4201 | 0.0 | 82.76 Neigh | 0.74059 | 0.74059 | 0.74059 | 0.0 | 6.51 Comm | 0.34281 | 0.34281 | 0.34281 | 0.0 | 3.01 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.19 Other | | 0.8573 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1390226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390226 -485.14934 -485.14934 -351.29077 644.56103 -37.202081 -1661.2313 -485.14934 0 1390300 -485.1545 -485.1545 -12.623319 32.726482 -7.5181797 -63.07826 -485.1545 0 1390400 -485.15467 -485.15467 -3.3018848 -6.2723746 -3.375473 -0.25780676 -485.15467 0 1390500 -485.15467 -485.15467 0.5160701 1.5660263 0.080884064 -0.098700093 -485.15467 0 1390600 -485.15467 -485.15467 0.21452522 0.34039992 0.18084568 0.12233005 -485.15467 0 1390671 -485.15467 -485.15467 -0.058156744 -0.026462572 -0.020615167 -0.12739249 -485.15467 0 Loop time of 9.30374 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.149335029 -485.1546704 -485.1546704 Force two-norm initial, final = 1.47906 0.000135118 Force max component initial, final = 1.32236 0.000101419 Final line search alpha, max atom move = 1 0.000101419 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7921 | 7.7921 | 7.7921 | 0.0 | 83.75 Neigh | 0.72531 | 0.72531 | 0.72531 | 0.0 | 7.80 Comm | 0.35092 | 0.35092 | 0.35092 | 0.0 | 3.77 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.4342 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1390671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390671 -485.32082 -485.32082 -355.97813 697.98272 -11.339422 -1754.5777 -485.32082 0 1390700 -485.32636 -485.32636 35.453296 74.369932 -246.01077 278.00072 -485.32636 0 1390800 -485.32709 -485.32709 4.5414049 2.0128161 6.70725 4.9041485 -485.32709 0 1390900 -485.32709 -485.32709 1.8330292 3.1031235 -0.026710688 2.4226747 -485.32709 0 1391000 -485.32709 -485.32709 0.024423242 0.21175713 0.73541303 -0.87390044 -485.32709 0 1391100 -485.32709 -485.32709 0.27265083 0.33020598 0.94763562 -0.45988911 -485.32709 0 1391150 -485.32709 -485.32709 -0.00066863503 -0.00077163938 -0.0050680331 0.0038337673 -485.32709 0 Loop time of 9.64579 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.320819912 -485.327094042 -485.327094042 Force two-norm initial, final = 1.56954 2.15758e-05 Force max component initial, final = 1.39631 4.82849e-06 Final line search alpha, max atom move = 1 4.82849e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4148 | 8.4148 | 8.4148 | 0.0 | 87.24 Neigh | 0.46704 | 0.46704 | 0.46704 | 0.0 | 4.84 Comm | 0.21159 | 0.21159 | 0.21159 | 0.0 | 2.19 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.01 Other | | 0.5511 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1391150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391150 -485.5 -485.5 -380.34626 670.96177 10.999918 -1823.0005 -485.5 0 1391200 -485.50633 -485.50633 -77.493533 6.4981728 -56.063613 -182.91516 -485.50633 0 1391300 -485.5068 -485.5068 -19.493889 -38.589123 -25.426626 5.5340839 -485.5068 0 1391400 -485.5068 -485.5068 0.86372322 0.36890347 1.4885555 0.73371067 -485.5068 0 1391500 -485.5068 -485.5068 0.82488405 0.69166304 1.4553003 0.32768884 -485.5068 0 1391600 -485.5068 -485.5068 -0.40983349 -0.26137056 -0.46536779 -0.50276212 -485.5068 0 1391700 -485.5068 -485.5068 -0.0079020254 -0.0002254897 -0.0014926735 -0.021987913 -485.5068 0 1391791 -485.5068 -485.5068 0.0024449753 0.0029260793 0.0021675886 0.002241258 -485.5068 0 Loop time of 12.985 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.500001816 -485.506803378 -485.506803378 Force two-norm initial, final = 1.61519 4.48265e-06 Force max component initial, final = 1.45039 2.32678e-06 Final line search alpha, max atom move = 1 2.32678e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 85.86 Neigh | 0.73734 | 0.73734 | 0.73734 | 0.0 | 5.68 Comm | 0.36556 | 0.36556 | 0.36556 | 0.0 | 2.82 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.01 Other | | 0.7317 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 98 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 : 1391791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391791 -485.67685 -485.67685 -370.7471 601.80221 36.78167 -1750.8252 -485.67685 0 1391800 -485.68139 -485.68139 -518.94904 -31.478644 -851.51809 -673.85039 -485.68139 0 1391900 -485.68325 -485.68325 -36.639215 -10.223208 -36.859499 -62.83494 -485.68325 0 1392000 -485.68338 -485.68338 1.8428192 7.7712576 -0.041649506 -2.2011504 -485.68338 0 1392100 -485.68338 -485.68338 -1.1428782 -0.80647621 -1.9698355 -0.65232292 -485.68338 0 1392200 -485.68338 -485.68338 0.32492595 0.0027692773 1.3330371 -0.36102852 -485.68338 0 1392300 -485.68338 -485.68338 -0.013964372 0.027334047 0.0011217938 -0.070348958 -485.68338 0 1392344 -485.68338 -485.68338 0.053363398 0.045344762 0.0073201559 0.10742528 -485.68338 0 Loop time of 11.2895 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.676847197 -485.683377782 -485.683377782 Force two-norm initial, final = 1.54295 9.91117e-05 Force max component initial, final = 1.3926 8.5462e-05 Final line search alpha, max atom move = 1 8.5462e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6347 | 9.6347 | 9.6347 | 0.0 | 85.34 Neigh | 0.85111 | 0.85111 | 0.85111 | 0.0 | 7.54 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 1.37 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.01 Other | | 0.6471 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1392344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392344 -485.8402 -485.8402 -352.63639 473.37091 81.050453 -1612.3305 -485.8402 0 1392400 -485.84546 -485.84546 -69.77089 45.363222 -199.32352 -55.35237 -485.84546 0 1392500 -485.84576 -485.84576 1.1514298 -1.8550133 10.986372 -5.6770688 -485.84576 0 1392600 -485.84577 -485.84577 -1.6133892 -4.6125555 0.082498813 -0.31011103 -485.84577 0 1392700 -485.84577 -485.84577 0.38542585 -1.5344122 2.6750239 0.015665843 -485.84577 0 1392800 -485.84577 -485.84577 -0.20737803 0.141723 -0.50568302 -0.25817405 -485.84577 0 1392900 -485.84577 -485.84577 -0.0080474641 -0.017330022 -0.0023449259 -0.0044674442 -485.84577 0 1392908 -485.84577 -485.84577 -0.0057516924 -0.0062214742 -0.0091944688 -0.001839134 -485.84577 0 Loop time of 11.5791 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.840203249 -485.845772067 -485.845772067 Force two-norm initial, final = 1.40286 9.90793e-06 Force max component initial, final = 1.28213 7.31013e-06 Final line search alpha, max atom move = 1 7.31013e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7603 | 9.7603 | 9.7603 | 0.0 | 84.29 Neigh | 0.82462 | 0.82462 | 0.82462 | 0.0 | 7.12 Comm | 0.34398 | 0.34398 | 0.34398 | 0.0 | 2.97 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.01 Other | | 0.6487 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 112 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 : 1392908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392908 -485.9778 -485.9778 -290.42317 319.15545 150.7219 -1341.1469 -485.9778 0 1393000 -485.98167 -485.98167 -12.472713 -28.886088 -12.812104 4.2800526 -485.98167 0 1393100 -485.98171 -485.98171 1.6212185 4.263589 1.7259384 -1.1258717 -485.98171 0 1393200 -485.98171 -485.98171 0.55092467 -0.96656632 1.8620507 0.75728964 -485.98171 0 1393300 -485.98172 -485.98172 -0.002708755 -0.1685973 -0.050668852 0.21113988 -485.98172 0 1393305 -485.98172 -485.98172 -0.12680159 -0.30421041 0.011638799 -0.08783317 -485.98172 0 Loop time of 8.20383 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.977797144 -485.981715272 -485.981715272 Force two-norm initial, final = 1.15792 0.000256716 Force max component initial, final = 1.06624 0.00024177 Final line search alpha, max atom move = 1 0.00024177 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3216 | 6.3216 | 6.3216 | 0.0 | 77.06 Neigh | 0.72125 | 0.72125 | 0.72125 | 0.0 | 8.79 Comm | 0.30003 | 0.30003 | 0.30003 | 0.0 | 3.66 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.01 Other | | 0.8599 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1393305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393305 -486.07819 -486.07819 -215.26806 103.56155 210.2034 -959.56913 -486.07819 0 1393400 -486.08023 -486.08023 -6.3555634 -7.7058525 22.158933 -33.519771 -486.08023 0 1393500 -486.08026 -486.08026 -0.33048952 -2.0258685 -0.15598094 1.1903808 -486.08026 0 1393600 -486.08026 -486.08026 -0.97845263 2.8674662 -3.5032432 -2.2995808 -486.08026 0 1393700 -486.08026 -486.08026 -0.042921426 0.43504492 -0.14575802 -0.41805117 -486.08026 0 1393800 -486.08026 -486.08026 0.01445435 0.092871366 0.0094656913 -0.058974008 -486.08026 0 1393900 -486.08026 -486.08026 -0.0025747939 0.0029890158 -0.00097003629 -0.0097433613 -486.08026 0 1394000 -486.08026 -486.08026 -0.002987133 -0.0015608597 -0.0022291027 -0.0051714365 -486.08026 0 1394090 -486.08026 -486.08026 -4.5210448e-08 -7.0790376e-07 6.2109153e-07 -4.8819108e-08 -486.08026 0 Loop time of 15.5499 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.078193538 -486.080257342 -486.080257342 Force two-norm initial, final = 0.826489 2.17053e-09 Force max component initial, final = 0.762743 5.62584e-10 Final line search alpha, max atom move = 1 5.62584e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.339 | 13.339 | 13.339 | 0.0 | 85.78 Neigh | 0.68762 | 0.68762 | 0.68762 | 0.0 | 4.42 Comm | 0.50603 | 0.50603 | 0.50603 | 0.0 | 3.25 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.01 Other | | 1.015 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1394090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394090 -486.13294 -486.13294 -127.60252 -136.30082 274.48654 -520.99328 -486.13294 0 1394100 -486.13339 -486.13339 37.29586 -102.14426 -40.484663 254.5165 -486.13339 0 1394200 -486.13359 -486.13359 12.297232 7.0660677 16.163948 13.66168 -486.13359 0 1394300 -486.13359 -486.13359 -2.0620652 -2.658151 -0.77835061 -2.7496939 -486.13359 0 1394400 -486.13359 -486.13359 0.134481 0.81828296 -0.43331478 0.018474816 -486.13359 0 1394500 -486.13359 -486.13359 0.068670882 0.067873067 0.010720879 0.1274187 -486.13359 0 1394600 -486.13359 -486.13359 -0.0041795631 -0.011498759 -0.0072843744 0.0062444441 -486.13359 0 1394694 -486.13359 -486.13359 0.0001347099 0.00082018026 0.00041298498 -0.00082903555 -486.13359 0 Loop time of 11.9218 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13294483 -486.133591949 -486.133591949 Force two-norm initial, final = 0.501438 1.20579e-06 Force max component initial, final = 0.414074 6.5894e-07 Final line search alpha, max atom move = 1 6.5894e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 86.04 Neigh | 0.43394 | 0.43394 | 0.43394 | 0.0 | 3.64 Comm | 0.39122 | 0.39122 | 0.39122 | 0.0 | 3.28 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.8373 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1394694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394694 -486.13928 -486.13928 -1.9294952 -316.91108 352.96939 -41.846801 -486.13928 0 1394700 -486.13934 -486.13934 3.0760067 10.504457 -8.248237 6.9717996 -486.13934 0 1394800 -486.13936 -486.13936 -1.796645 -0.44196337 -2.9981957 -1.9497759 -486.13936 0 1394900 -486.13936 -486.13936 -2.2296044 -4.1180718 -2.9833959 0.41265452 -486.13936 0 1395000 -486.13936 -486.13936 -0.89651531 0.071936532 -0.89953227 -1.8619502 -486.13936 0 1395100 -486.13936 -486.13936 0.66955292 1.2995163 -1.6761649 2.3853074 -486.13936 0 1395200 -486.13936 -486.13936 -0.14732797 -0.17179795 -0.13347575 -0.13671021 -486.13936 0 1395260 -486.13936 -486.13936 -0.0034168811 0.0011658689 -0.00089265326 -0.010523859 -486.13936 0 Loop time of 10.8165 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.139277794 -486.139358166 -486.139358166 Force two-norm initial, final = 0.380354 1.27531e-05 Force max component initial, final = 0.280512 8.3636e-06 Final line search alpha, max atom move = 1 8.3636e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8001 | 9.8001 | 9.8001 | 0.0 | 90.60 Neigh | 0.095143 | 0.095143 | 0.095143 | 0.0 | 0.88 Comm | 0.34753 | 0.34753 | 0.34753 | 0.0 | 3.21 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.01 Other | | 0.5722 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1395260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395260 -486.10041 -486.10041 78.026959 -547.50351 407.58372 374.00066 -486.10041 0 1395300 -486.10083 -486.10083 30.341852 41.441902 -2.1566233 51.740277 -486.10083 0 1395400 -486.10084 -486.10084 -0.17224833 -2.2210308 -0.72665333 2.4309391 -486.10084 0 1395500 -486.10084 -486.10084 -1.4727594 -3.005517 -1.3776769 -0.035084164 -486.10084 0 1395600 -486.10084 -486.10084 -0.19694424 0.13772768 -0.095687235 -0.63287317 -486.10084 0 1395700 -486.10085 -486.10085 -0.89632528 -0.87518494 -0.17672626 -1.6370646 -486.10085 0 1395800 -486.10085 -486.10085 0.0014302003 0.05017722 -0.11686492 0.070978301 -486.10085 0 1395900 -486.10085 -486.10085 0.011574481 0.015813903 -0.029359287 0.048268828 -486.10085 0 1396000 -486.10085 -486.10085 -0.00052389418 0.0022576335 -0.0017367286 -0.0020925874 -486.10085 0 1396100 -486.10085 -486.10085 1.4200194e-06 -5.9677604e-05 1.9351755e-06 6.2002486e-05 -486.10085 0 1396200 -486.10085 -486.10085 6.5707951e-08 2.4875408e-09 1.8129636e-07 1.3339951e-08 -486.10085 0 1396300 -486.10085 -486.10085 -3.0650575e-08 -3.6067604e-08 1.4999888e-08 -7.0884008e-08 -486.10085 0 1396342 -486.10085 -486.10085 7.1642058e-09 4.4240642e-09 1.2467022e-08 4.6015312e-09 -486.10085 0 Loop time of 20.7076 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.100414438 -486.100845076 -486.100845076 Force two-norm initial, final = 0.628223 1.31068e-11 Force max component initial, final = 0.435111 9.90646e-12 Final line search alpha, max atom move = 1 9.90646e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 88.66 Neigh | 0.23756 | 0.23756 | 0.23756 | 0.0 | 1.15 Comm | 0.52408 | 0.52408 | 0.52408 | 0.0 | 2.53 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.039124 | 0.039124 | 0.039124 | 0.0 | 0.19 Other | | 1.548 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1396342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396342 -486.02493 -486.02493 146.60076 -729.63301 436.54216 732.89315 -486.02493 0 1396400 -486.02623 -486.02623 -18.61042 -6.7738787 -21.948254 -27.109129 -486.02623 0 1396500 -486.02627 -486.02627 -1.1052393 -3.1689545 0.54474338 -0.69150665 -486.02627 0 1396600 -486.02627 -486.02627 -0.9447997 -1.4379852 -0.037714062 -1.3586999 -486.02627 0 1396700 -486.02627 -486.02627 -0.080287209 0.64868397 -0.39172277 -0.49782283 -486.02627 0 1396800 -486.02627 -486.02627 0.038055319 0.03846248 0.028748615 0.04695486 -486.02627 0 1396900 -486.02627 -486.02627 0.0054688048 -0.0091300037 0.015799613 0.0097368054 -486.02627 0 1397000 -486.02627 -486.02627 4.5095146e-05 0.00025767627 4.0890156e-05 -0.00016328099 -486.02627 0 1397100 -486.02627 -486.02627 1.1392947e-06 9.3204041e-07 1.5149004e-06 9.7094332e-07 -486.02627 0 1397200 -486.02627 -486.02627 -4.7398513e-08 -1.1455454e-07 2.0464309e-07 -2.3228409e-07 -486.02627 0 1397280 -486.02627 -486.02627 6.393937e-09 -3.4766089e-09 1.1456394e-08 1.1202026e-08 -486.02627 0 Loop time of 18.1836 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.024931713 -486.026274082 -486.026274082 Force two-norm initial, final = 0.915408 1.34908e-11 Force max component initial, final = 0.58247 9.10401e-12 Final line search alpha, max atom move = 1 9.10401e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.06 | 16.06 | 16.06 | 0.0 | 88.32 Neigh | 0.36776 | 0.36776 | 0.36776 | 0.0 | 2.02 Comm | 0.53498 | 0.53498 | 0.53498 | 0.0 | 2.94 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.12 Other | | 1.197 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1397280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397280 -485.92431 -485.92431 222.1665 -815.142 448.05768 1033.5838 -485.92431 0 1397300 -485.92632 -485.92632 -86.701227 -253.85367 -55.06408 48.814065 -485.92632 0 1397400 -485.92665 -485.92665 0.18475232 -20.714561 26.845414 -5.5765965 -485.92665 0 1397500 -485.92666 -485.92666 1.3125713 7.391891 1.0312851 -4.4854622 -485.92666 0 1397600 -485.92666 -485.92666 -0.047755405 -0.0072826167 -0.016726325 -0.11925727 -485.92666 0 1397700 -485.92666 -485.92666 -0.003792033 -0.0038869041 0.00053990473 -0.0080290996 -485.92666 0 1397800 -485.92666 -485.92666 -6.3091531e-06 -9.282477e-07 -9.9836712e-06 -8.0155403e-06 -485.92666 0 1397900 -485.92666 -485.92666 -9.1366093e-08 7.5857378e-08 -3.7287673e-07 2.292107e-08 -485.92666 0 1398000 -485.92666 -485.92666 4.7623185e-09 3.0170881e-08 5.3782939e-09 -2.1262219e-08 -485.92666 0 1398039 -485.92666 -485.92666 -5.8115594e-09 9.9155646e-09 8.2073768e-09 -3.5557619e-08 -485.92666 0 Loop time of 14.9568 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.924314133 -485.926661834 -485.926661834 Force two-norm initial, final = 1.13879 3.02558e-11 Force max component initial, final = 0.821516 2.82584e-11 Final line search alpha, max atom move = 1 2.82584e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 88.11 Neigh | 0.46937 | 0.46937 | 0.46937 | 0.0 | 3.14 Comm | 0.29856 | 0.29856 | 0.29856 | 0.0 | 2.00 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.01 Other | | 1.009 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1398039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398039 -486.01573 -486.01573 -188.23439 15.355849 299.94034 -879.99936 -486.01573 0 1398100 -486.01739 -486.01739 -8.5287093 -19.51129 -30.083419 24.008581 -486.01739 0 1398200 -486.01744 -486.01744 1.3842739 4.2018134 1.1040361 -1.1530278 -486.01744 0 1398300 -486.01744 -486.01744 -1.5616635 -3.2510681 -0.45627617 -0.97764613 -486.01744 0 1398400 -486.01744 -486.01744 0.16678233 0.45371647 0.10476868 -0.058138151 -486.01744 0 1398500 -486.01744 -486.01744 0.17426271 0.95627685 0.315959 -0.74944773 -486.01744 0 1398600 -486.01744 -486.01744 0.0096589273 0.021124134 -0.016233522 0.02408617 -486.01744 0 1398700 -486.01744 -486.01744 0.009017515 0.045401343 -0.018542457 0.00019365835 -486.01744 0 1398800 -486.01744 -486.01744 2.769384e-05 -2.6925e-05 -1.9083937e-05 0.00012909046 -486.01744 0 1398900 -486.01744 -486.01744 -4.9672895e-09 5.7079565e-08 -3.004078e-08 -4.1940654e-08 -486.01744 0 1399000 -486.01744 -486.01744 2.1490136e-09 4.0076019e-09 -3.4996111e-09 5.9390499e-09 -486.01744 0 1399021 -486.01744 -486.01744 -9.4744711e-09 -8.3511351e-09 -1.7565598e-08 -2.50668e-09 -486.01744 0 Loop time of 19.2032 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 = -486.015727906 -486.017439869 -486.017439869 Force two-norm initial, final = 0.775945 1.60616e-11 Force max component initial, final = 0.699535 1.39601e-11 Final line search alpha, max atom move = 1 1.39601e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.052 | 17.052 | 17.052 | 0.0 | 88.80 Neigh | 0.61143 | 0.61143 | 0.61143 | 0.0 | 3.18 Comm | 0.43003 | 0.43003 | 0.43003 | 0.0 | 2.24 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0022631 | 0.0022631 | 0.0022631 | 0.0 | 0.01 Other | | 1.107 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1399021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399021 -485.91331 -485.91331 216.15008 -880.0163 498.11735 1030.3492 -485.91331 0 1399100 -485.91568 -485.91568 6.5385777 21.908138 25.4077 -27.700104 -485.91568 0 1399200 -485.91569 -485.91569 -1.513692 -4.1776253 0.93287805 -1.2963287 -485.91569 0 1399300 -485.9157 -485.9157 0.96185035 1.27011 -0.71384319 2.3292842 -485.9157 0 1399400 -485.9157 -485.9157 -0.42908387 -0.65498496 -0.50396167 -0.12830496 -485.9157 0 1399500 -485.9157 -485.9157 0.1076183 0.13537494 0.047679974 0.13979999 -485.9157 0 1399532 -485.9157 -485.9157 -0.040688188 -0.049167309 -0.017073175 -0.05582408 -485.9157 0 Loop time of 10.1586 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 = -485.913308776 -485.915695885 -485.915695885 Force two-norm initial, final = 1.18066 6.25229e-05 Force max component initial, final = 0.818958 4.43652e-05 Final line search alpha, max atom move = 1 4.43652e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.852 | 8.852 | 8.852 | 0.0 | 87.14 Neigh | 0.54016 | 0.54016 | 0.54016 | 0.0 | 5.32 Comm | 0.30203 | 0.30203 | 0.30203 | 0.0 | 2.97 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.01 Other | | 0.4631 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1399532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399532 -485.80643 -485.80643 241.24191 -843.51591 459.91841 1107.3232 -485.80643 0 1399600 -485.80896 -485.80896 -1.2544754 6.7372479 6.2388786 -16.739553 -485.80896 0 1399700 -485.80903 -485.80903 3.3561249 3.4032581 3.57677 3.0883467 -485.80903 0 1399800 -485.80903 -485.80903 0.20078563 0.017007816 0.34972439 0.23562468 -485.80903 0 1399900 -485.80903 -485.80903 -0.021594686 -0.025960649 -0.016594054 -0.022229357 -485.80903 0 1400000 -485.80903 -485.80903 -1.0056921e-05 4.0218751e-05 -4.3473786e-05 -2.6915728e-05 -485.80903 0 1400100 -485.80903 -485.80903 -5.7359136e-08 -5.1567898e-08 -1.8229806e-07 6.1788545e-08 -485.80903 0 1400200 -485.80903 -485.80903 3.0368292e-08 1.6629765e-08 3.3106634e-08 4.1368477e-08 -485.80903 0 1400288 -485.80903 -485.80903 1.2784109e-08 8.3547492e-09 1.9448605e-08 1.0548973e-08 -485.80903 0 Loop time of 14.919 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 = -485.806428144 -485.809027067 -485.809027067 Force two-norm initial, final = 1.2014 2.0353e-11 Force max component initial, final = 0.880251 1.54598e-11 Final line search alpha, max atom move = 1 1.54598e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 87.07 Neigh | 0.53391 | 0.53391 | 0.53391 | 0.0 | 3.58 Comm | 0.3512 | 0.3512 | 0.3512 | 0.0 | 2.35 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.042459 | 0.042459 | 0.042459 | 0.0 | 0.28 Other | | 1.001 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1400288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400288 -485.7049 -485.7049 220.57675 -774.7486 395.64356 1040.8353 -485.7049 0 1400300 -485.70679 -485.70679 120.36466 177.98712 94.097787 89.009081 -485.70679 0 1400400 -485.70719 -485.70719 -2.2575936 -3.1477385 -7.4351406 3.8100984 -485.70719 0 1400500 -485.70719 -485.70719 -0.44228108 0.34056862 -1.054756 -0.6126559 -485.70719 0 1400600 -485.7072 -485.7072 -0.25437405 0.47022795 -0.65393216 -0.57941795 -485.7072 0 1400700 -485.7072 -485.7072 0.0085528574 0.037582704 -0.013332853 0.0014087218 -485.7072 0 1400800 -485.7072 -485.7072 6.6790987e-05 -0.00019583772 -0.00011770464 0.00051391532 -485.7072 0 1400900 -485.7072 -485.7072 -4.9780221e-06 -6.9156125e-06 -3.0114959e-06 -5.0069578e-06 -485.7072 0 1401000 -485.7072 -485.7072 -2.1194405e-08 -1.0522108e-07 -1.3038021e-07 1.7201808e-07 -485.7072 0 1401004 -485.7072 -485.7072 -6.7576635e-09 2.3622536e-07 -2.2657464e-07 -2.9923708e-08 -485.7072 0 Loop time of 14.0726 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.704899615 -485.707195162 -485.707195162 Force two-norm initial, final = 1.1136 2.90982e-10 Force max component initial, final = 0.827517 1.87887e-10 Final line search alpha, max atom move = 1 1.87887e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 88.54 Neigh | 0.37347 | 0.37347 | 0.37347 | 0.0 | 2.65 Comm | 0.50209 | 0.50209 | 0.50209 | 0.0 | 3.57 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.01 Other | | 0.7348 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1401004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401004 -485.61635 -485.61635 198.59619 -648.87562 325.00997 919.65422 -485.61635 0 1401100 -485.6181 -485.6181 4.6166788 7.0978652 2.6056245 4.1465466 -485.6181 0 1401200 -485.61811 -485.61811 -4.2799894 -3.695992 -7.8706149 -1.2733612 -485.61811 0 1401300 -485.61811 -485.61811 -0.17854233 -0.076188033 -0.48156282 0.022123881 -485.61811 0 1401400 -485.61811 -485.61811 0.048534555 0.085089151 -0.34088505 0.40139957 -485.61811 0 1401500 -485.61811 -485.61811 0.0047669925 0.0072393445 0.0055424998 0.0015191332 -485.61811 0 1401600 -485.61811 -485.61811 4.6688266e-06 -1.17526e-06 6.8472594e-06 8.3344804e-06 -485.61811 0 1401667 -485.61811 -485.61811 -2.062537e-06 -2.206518e-06 -9.6840109e-07 -3.012692e-06 -485.61811 0 Loop time of 13.0865 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.61635339 -485.618108289 -485.618108289 Force two-norm initial, final = 0.962427 3.08135e-09 Force max component initial, final = 0.731271 2.39535e-09 Final line search alpha, max atom move = 1 2.39535e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 89.69 Neigh | 0.39036 | 0.39036 | 0.39036 | 0.0 | 2.98 Comm | 0.27353 | 0.27353 | 0.27353 | 0.0 | 2.09 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.01 Other | | 0.683 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1401667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401667 -485.54689 -485.54689 145.57762 -511.72199 236.28511 712.16975 -485.54689 0 1401700 -485.54788 -485.54788 75.993403 48.934346 75.905162 103.1407 -485.54788 0 1401800 -485.54795 -485.54795 -2.6352903 -3.0668947 -3.1947548 -1.6442214 -485.54795 0 1401900 -485.54795 -485.54795 -0.095134001 0.031216196 0.16103423 -0.47765242 -485.54795 0 1402000 -485.54795 -485.54795 -0.0063057932 0.057194415 -0.11675574 0.040643946 -485.54795 0 1402100 -485.54795 -485.54795 -0.061893119 -0.22667732 0.065559669 -0.024561709 -485.54795 0 1402200 -485.54795 -485.54795 -0.00027021977 0.0013495321 0.0033538128 -0.0055140043 -485.54795 0 1402300 -485.54795 -485.54795 1.789169e-05 1.5502083e-05 2.0928196e-05 1.7244792e-05 -485.54795 0 1402400 -485.54795 -485.54795 -7.0825579e-09 1.4892986e-07 -2.0036404e-08 -1.5014113e-07 -485.54795 0 1402500 -485.54795 -485.54795 -1.2591291e-08 -1.6622477e-08 -1.935937e-08 -1.7920246e-09 -485.54795 0 1402535 -485.54795 -485.54795 2.0982054e-08 2.5702022e-08 1.3169213e-08 2.4074928e-08 -485.54795 0 Loop time of 16.8609 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 = -485.546890154 -485.547950028 -485.547950028 Force two-norm initial, final = 0.746784 4.68607e-11 Force max component initial, final = 0.56636 2.0445e-11 Final line search alpha, max atom move = 1 2.0445e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 89.35 Neigh | 0.35213 | 0.35213 | 0.35213 | 0.0 | 2.09 Comm | 0.30076 | 0.30076 | 0.30076 | 0.0 | 1.78 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 0.01 Other | | 1.14 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1402535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402535 -485.50042 -485.50042 123.72108 -305.10177 171.61503 504.64998 -485.50042 0 1402600 -485.50092 -485.50092 -2.2762045 0.050189658 -5.5783168 -1.3004865 -485.50092 0 1402700 -485.50092 -485.50092 1.2963322 -0.10404079 2.7643953 1.2286422 -485.50092 0 1402800 -485.50092 -485.50092 0.092779543 0.69058515 0.82397008 -1.2362166 -485.50092 0 1402900 -485.50092 -485.50092 -0.0092040227 0.054946627 -0.032646583 -0.049912112 -485.50092 0 1403000 -485.50092 -485.50092 0.0046535646 -0.076324596 0.045600731 0.044684559 -485.50092 0 1403100 -485.50092 -485.50092 -0.034975943 -0.036812622 -0.045127286 -0.02298792 -485.50092 0 1403200 -485.50092 -485.50092 0.0017332341 -0.037359992 0.037508927 0.005050767 -485.50092 0 1403300 -485.50092 -485.50092 -0.00056243325 -0.00060538536 -0.00051119804 -0.00057071635 -485.50092 0 1403308 -485.50092 -485.50092 -0.00034866733 -0.00050619407 1.0207783e-05 -0.0005500157 -485.50092 0 Loop time of 15.064 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.50042225 -485.500923195 -485.500923195 Force two-norm initial, final = 0.505175 8.56332e-07 Force max component initial, final = 0.401365 4.37429e-07 Final line search alpha, max atom move = 1 4.37429e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 89.86 Neigh | 0.39087 | 0.39087 | 0.39087 | 0.0 | 2.59 Comm | 0.32128 | 0.32128 | 0.32128 | 0.0 | 2.13 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 0.8128 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1403308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403308 -485.47945 -485.47945 63.565444 -124.81481 88.731262 226.77988 -485.47945 0 1403400 -485.47956 -485.47956 0.88536474 -2.2008587 2.3073819 2.549571 -485.47956 0 1403500 -485.47956 -485.47956 -1.4238013 0.82976719 -2.6250481 -2.476123 -485.47956 0 1403600 -485.47956 -485.47956 8.7262128e-05 0.024802171 -0.030623501 0.0060831168 -485.47956 0 1403659 -485.47956 -485.47956 0.00014027509 -0.011905038 -0.00054863298 0.012874496 -485.47956 0 Loop time of 6.90475 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.479448496 -485.479562777 -485.479562777 Force two-norm initial, final = 0.226209 2.46979e-05 Force max component initial, final = 0.18038 1.02402e-05 Final line search alpha, max atom move = 1 1.02402e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1454 | 6.1454 | 6.1454 | 0.0 | 89.00 Neigh | 0.30388 | 0.30388 | 0.30388 | 0.0 | 4.40 Comm | 0.1685 | 0.1685 | 0.1685 | 0.0 | 2.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.01 Other | | 0.2861 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1403659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403659 -485.48449 -485.48449 -8.9269285 41.218866 -16.018394 -51.981258 -485.48449 0 1403700 -485.48451 -485.48451 -11.757846 -3.010582 -11.767777 -20.49518 -485.48451 0 1403800 -485.48451 -485.48451 0.35977103 2.6915344 -1.8165272 0.20430591 -485.48451 0 1403900 -485.48451 -485.48451 0.60455322 0.87200704 0.48724501 0.45440761 -485.48451 0 1404000 -485.48451 -485.48451 0.01581283 -0.0023479215 0.0061595248 0.043626886 -485.48451 0 1404063 -485.48451 -485.48451 -0.007877215 -0.0060113659 -0.0087995719 -0.0088207071 -485.48451 0 Loop time of 7.80222 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.484490512 -485.48450798 -485.48450798 Force two-norm initial, final = 0.0595993 1.14632e-05 Force max component initial, final = 0.0413473 7.01627e-06 Final line search alpha, max atom move = 1 7.01627e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1201 | 7.1201 | 7.1201 | 0.0 | 91.26 Neigh | 0.053063 | 0.053063 | 0.053063 | 0.0 | 0.68 Comm | 0.18757 | 0.18757 | 0.18757 | 0.0 | 2.40 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.01 Other | | 0.4404 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404063 -485.51542 -485.51542 -64.650628 222.34313 -117.35199 -298.94302 -485.51542 0 1404100 -485.51562 -485.51562 9.2977082 3.5448624 16.485371 7.8628907 -485.51562 0 1404200 -485.51563 -485.51563 -2.2029941 -1.3497092 -4.3298432 -0.92942984 -485.51563 0 1404300 -485.51563 -485.51563 -0.35540581 -0.78055179 -1.5742825 1.2886168 -485.51563 0 1404400 -485.51563 -485.51563 -0.18221083 -0.81026457 0.20195931 0.061672769 -485.51563 0 1404500 -485.51563 -485.51563 -0.0012072507 -0.0017281188 -0.0010897356 -0.00080389783 -485.51563 0 1404600 -485.51563 -485.51563 -0.00017396895 -0.00023475947 -5.2466756e-05 -0.00023468062 -485.51563 0 1404700 -485.51563 -485.51563 -3.3647556e-06 -8.719783e-06 4.7975078e-06 -6.1719917e-06 -485.51563 0 1404800 -485.51563 -485.51563 4.7505865e-08 6.1741442e-08 3.4620859e-08 4.6155294e-08 -485.51563 0 1404810 -485.51563 -485.51563 -4.0069149e-09 3.6596227e-09 -3.9814949e-09 -1.1698872e-08 -485.51563 0 Loop time of 14.5036 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.515416473 -485.515630761 -485.515630761 Force two-norm initial, final = 0.322446 2.13969e-11 Force max component initial, final = 0.237786 9.30579e-12 Final line search alpha, max atom move = 1 9.30579e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 88.79 Neigh | 0.14435 | 0.14435 | 0.14435 | 0.0 | 1.00 Comm | 0.59045 | 0.59045 | 0.59045 | 0.0 | 4.07 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 0.8886 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1404810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404810 -485.57069 -485.57069 -124.53517 380.02621 -190.21126 -563.42045 -485.57069 0 1404900 -485.57137 -485.57137 6.7434227 14.147555 1.387436 4.6952766 -485.57137 0 1405000 -485.57138 -485.57138 0.85437261 1.1473452 1.8113146 -0.39554199 -485.57138 0 1405100 -485.57138 -485.57138 0.36354832 1.4068416 0.45526596 -0.77146265 -485.57138 0 1405200 -485.57138 -485.57138 0.019574627 0.2073998 -0.050466618 -0.098209305 -485.57138 0 1405300 -485.57138 -485.57138 0.0015290253 -0.0044046363 0.014699455 -0.0057077428 -485.57138 0 1405400 -485.57138 -485.57138 -3.1456843e-05 0.0019258583 -0.0030376622 0.0010174333 -485.57138 0 1405500 -485.57138 -485.57138 -4.5481783e-05 -0.00023210562 0.00022843431 -0.00013277403 -485.57138 0 1405600 -485.57138 -485.57138 1.2175927e-10 -3.2519624e-08 2.4250077e-08 8.634825e-09 -485.57138 0 1405700 -485.57138 -485.57138 1.2348605e-08 2.6890944e-08 4.2498189e-09 5.9050523e-09 -485.57138 0 1405733 -485.57138 -485.57138 -1.8444861e-08 1.77052e-08 -3.6800336e-08 -3.6239447e-08 -485.57138 0 Loop time of 18.1413 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.570692003 -485.571376633 -485.571376633 Force two-norm initial, final = 0.581163 4.46058e-11 Force max component initial, final = 0.448138 2.92702e-11 Final line search alpha, max atom move = 1 2.92702e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.232 | 16.232 | 16.232 | 0.0 | 89.48 Neigh | 0.41821 | 0.41821 | 0.41821 | 0.0 | 2.31 Comm | 0.38667 | 0.38667 | 0.38667 | 0.0 | 2.13 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.055184 | 0.055184 | 0.055184 | 0.0 | 0.30 Other | | 1.048 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1405733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405733 -485.64746 -485.64746 -136.86921 571.63531 -250.06621 -732.17674 -485.64746 0 1405800 -485.64869 -485.64869 -8.116065 -0.79495309 -32.831027 9.2777847 -485.64869 0 1405900 -485.64871 -485.64871 0.10841271 -0.57922279 0.69580699 0.20865394 -485.64871 0 1406000 -485.64871 -485.64871 0.070674695 0.11500451 0.042687884 0.054331689 -485.64871 0 1406100 -485.64871 -485.64871 -0.012779845 -0.0062200114 -0.019813708 -0.012305816 -485.64871 0 1406200 -485.64871 -485.64871 1.7939054e-07 -5.7014088e-05 -6.8235167e-05 0.00012578743 -485.64871 0 1406300 -485.64871 -485.64871 -1.6920995e-08 -1.6816602e-08 -1.2520997e-08 -2.1425386e-08 -485.64871 0 1406365 -485.64871 -485.64871 -1.8994279e-10 2.6739461e-09 1.2954539e-09 -4.5392284e-09 -485.64871 0 Loop time of 12.6415 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.647461 -485.64871341 -485.64871341 Force two-norm initial, final = 0.791798 5.74528e-12 Force max component initial, final = 0.582316 3.61045e-12 Final line search alpha, max atom move = 1 3.61045e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 86.89 Neigh | 0.47828 | 0.47828 | 0.47828 | 0.0 | 3.78 Comm | 0.42613 | 0.42613 | 0.42613 | 0.0 | 3.37 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.01 Other | | 0.7508 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1406365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406365 -485.74102 -485.74102 -183.31776 685.81413 -322.97916 -912.78825 -485.74102 0 1406400 -485.74275 -485.74275 47.533441 71.320671 -4.669864 75.949515 -485.74275 0 1406500 -485.74291 -485.74291 -3.9312265 -1.1859208 -1.3698533 -9.2379054 -485.74291 0 1406600 -485.74292 -485.74292 0.74524246 1.3625402 0.59256576 0.28062139 -485.74292 0 1406700 -485.74292 -485.74292 0.4407664 0.34135943 0.58569955 0.39524023 -485.74292 0 1406800 -485.74292 -485.74292 0.13834935 -0.16109713 0.14216223 0.43398294 -485.74292 0 1406900 -485.74292 -485.74292 0.00015567395 -0.00055263705 0.00028290364 0.00073675526 -485.74292 0 1407000 -485.74292 -485.74292 2.6373399e-06 1.5439645e-06 6.5311217e-06 -1.6306664e-07 -485.74292 0 1407099 -485.74292 -485.74292 -1.6895066e-08 -1.1984282e-08 -2.0873084e-08 -1.782783e-08 -485.74292 0 Loop time of 14.7036 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 = -485.741015511 -485.742918873 -485.742918873 Force two-norm initial, final = 0.975416 3.56253e-11 Force max component initial, final = 0.725891 1.65994e-11 Final line search alpha, max atom move = 1 1.65994e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.709 | 12.709 | 12.709 | 0.0 | 86.43 Neigh | 0.57112 | 0.57112 | 0.57112 | 0.0 | 3.88 Comm | 0.39082 | 0.39082 | 0.39082 | 0.0 | 2.66 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.01 Other | | 1.031 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1407099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407099 -485.84489 -485.84489 -215.1361 767.00308 -386.89143 -1025.52 -485.84489 0 1407100 -485.84514 -485.84514 184.4034 253.63119 30.297515 269.28149 -485.84514 0 1407200 -485.84723 -485.84723 22.326993 79.486317 -18.730024 6.2246867 -485.84723 0 1407300 -485.84724 -485.84724 0.35823091 4.0506446 -2.303815 -0.6721369 -485.84724 0 1407400 -485.84724 -485.84724 0.12727172 -0.36028812 0.42008494 0.32201835 -485.84724 0 1407500 -485.84724 -485.84724 -0.030448237 0.0044409229 -0.054353453 -0.041432182 -485.84724 0 1407569 -485.84724 -485.84724 0.0013656207 0.0011336987 0.0013513808 0.0016117824 -485.84724 0 Loop time of 9.53259 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.844887105 -485.847244087 -485.847244087 Force two-norm initial, final = 1.0982 1.92624e-06 Force max component initial, final = 0.815438 1.28176e-06 Final line search alpha, max atom move = 1 1.28176e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1914 | 8.1914 | 8.1914 | 0.0 | 85.93 Neigh | 0.51253 | 0.51253 | 0.51253 | 0.0 | 5.38 Comm | 0.1772 | 0.1772 | 0.1772 | 0.0 | 1.86 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.01 Other | | 0.6502 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1407569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407569 -485.95044 -485.95044 -224.52343 825.72554 -461.17813 -1038.1177 -485.95044 0 1407600 -485.95265 -485.95265 -15.158185 -172.33834 74.780829 52.082957 -485.95265 0 1407700 -485.95291 -485.95291 -1.0148356 -1.3424548 -1.2604319 -0.44161997 -485.95291 0 1407800 -485.95291 -485.95291 1.4035865 0.80210882 1.1755996 2.233051 -485.95291 0 1407900 -485.95291 -485.95291 1.5287684 1.6449536 1.235424 1.7059277 -485.95291 0 1408000 -485.95291 -485.95291 -0.19143752 0.27967635 -0.33116866 -0.52282025 -485.95291 0 1408100 -485.95291 -485.95291 0.0055232279 -0.053004591 -0.018887291 0.088461566 -485.95291 0 1408200 -485.95291 -485.95291 0.0087798633 0.0094864516 0.011392481 0.0054606577 -485.95291 0 1408300 -485.95291 -485.95291 -0.00016556702 -9.9940773e-05 -0.00018381375 -0.00021294654 -485.95291 0 1408400 -485.95291 -485.95291 3.039969e-07 9.1972662e-06 -7.2128132e-06 -1.0724623e-06 -485.95291 0 1408500 -485.95291 -485.95291 6.1214017e-09 -2.6422863e-08 4.1724291e-08 3.0627769e-09 -485.95291 0 1408540 -485.95291 -485.95291 -2.2520432e-09 3.4128321e-09 -1.7279124e-08 7.1101625e-09 -485.95291 0 Loop time of 19.3171 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.950441552 -485.952911372 -485.952911372 Force two-norm initial, final = 1.15019 1.67761e-11 Force max component initial, final = 0.825343 1.37383e-11 Final line search alpha, max atom move = 1 1.37383e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.805 | 16.805 | 16.805 | 0.0 | 87.00 Neigh | 0.64921 | 0.64921 | 0.64921 | 0.0 | 3.36 Comm | 0.63824 | 0.63824 | 0.63824 | 0.0 | 3.30 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.12 Other | | 1.201 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1408540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408540 -486.04728 -486.04728 -229.05903 799.23484 -499.19314 -987.2188 -486.04728 0 1408600 -486.04938 -486.04938 -16.130687 -29.260108 -9.335461 -9.7964922 -486.04938 0 1408700 -486.04945 -486.04945 -2.4873367 1.5462292 -3.8820794 -5.12616 -486.04945 0 1408800 -486.04946 -486.04946 -5.5548249 -6.0998199 -6.7947814 -3.7698733 -486.04946 0 1408900 -486.04946 -486.04946 3.2669666 5.6891331 -0.32501931 4.4367861 -486.04946 0 1409000 -486.04946 -486.04946 -0.061006021 -0.081499136 -0.015832715 -0.085686213 -486.04946 0 1409100 -486.04946 -486.04946 -0.0049158309 -0.010701342 -0.0029662552 -0.0010798952 -486.04946 0 1409132 -486.04946 -486.04946 0.006578139 0.002195683 0.015728724 0.0018100098 -486.04946 0 Loop time of 11.9064 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.047275133 -486.049455809 -486.049455809 Force two-norm initial, final = 1.11423 1.30279e-05 Force max component initial, final = 0.784764 1.25041e-05 Final line search alpha, max atom move = 1 1.25041e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 88.43 Neigh | 0.3958 | 0.3958 | 0.3958 | 0.0 | 3.32 Comm | 0.34591 | 0.34591 | 0.34591 | 0.0 | 2.91 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.01 Other | | 0.6347 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1409132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409132 -486.12359 -486.12359 -156.99181 773.87304 -508.36414 -736.48433 -486.12359 0 1409200 -486.12492 -486.12492 -15.123051 5.6156745 -35.93847 -15.046357 -486.12492 0 1409300 -486.12496 -486.12496 -0.59335666 6.9469278 -3.4142283 -5.3127694 -486.12496 0 1409400 -486.12496 -486.12496 1.1624798 -0.70113425 2.8166934 1.3718804 -486.12496 0 1409500 -486.12496 -486.12496 -0.13465182 -0.20519901 -0.17189992 -0.026856519 -486.12496 0 1409600 -486.12496 -486.12496 9.8988698e-06 0.00055660311 -0.00063580645 0.00010889994 -486.12496 0 1409606 -486.12496 -486.12496 0.001875182 0.002330737 0.0020084129 0.0012863963 -486.12496 0 Loop time of 9.68503 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.123586323 -486.124956987 -486.124956987 Force two-norm initial, final = 0.961284 2.71879e-06 Force max component initial, final = 0.615084 1.85172e-06 Final line search alpha, max atom move = 1 1.85172e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2862 | 8.2862 | 8.2862 | 0.0 | 85.56 Neigh | 0.52289 | 0.52289 | 0.52289 | 0.0 | 5.40 Comm | 0.25952 | 0.25952 | 0.25952 | 0.0 | 2.68 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.6151 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1409606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409606 -486.16751 -486.16751 -99.242995 641.72914 -485.5309 -453.92722 -486.16751 0 1409700 -486.16807 -486.16807 4.1232396 5.7847909 -0.70560305 7.2905309 -486.16807 0 1409800 -486.16807 -486.16807 -0.55924863 -1.9496308 1.2480976 -0.97621274 -486.16807 0 1409900 -486.16807 -486.16807 -0.20744267 0.27715593 -0.84173628 -0.057747662 -486.16807 0 1410000 -486.16807 -486.16807 0.0048484134 0.0001849907 0.0072196673 0.0071405823 -486.16807 0 1410100 -486.16807 -486.16807 0.00046742608 0.00048304332 0.00037641245 0.00054282249 -486.16807 0 1410200 -486.16807 -486.16807 3.1718837e-06 -6.5358261e-07 2.1030395e-05 -1.0861162e-05 -486.16807 0 1410300 -486.16807 -486.16807 3.6652027e-08 4.0595388e-07 -2.6348558e-07 -3.2512226e-08 -486.16807 0 1410400 -486.16807 -486.16807 -1.8224616e-09 4.1866579e-10 1.6505215e-09 -7.5365722e-09 -486.16807 0 1410500 -486.16807 -486.16807 -1.6601199e-08 -3.2374199e-08 8.8423703e-09 -2.6271768e-08 -486.16807 0 1410551 -486.16807 -486.16807 -2.4374236e-09 -1.4638751e-09 -2.4850601e-09 -3.3633356e-09 -486.16807 0 Loop time of 18.452 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.167507381 -486.168069967 -486.168069967 Force two-norm initial, final = 0.743778 4.79674e-12 Force max component initial, final = 0.510006 2.67314e-12 Final line search alpha, max atom move = 1 2.67314e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.578 | 16.578 | 16.578 | 0.0 | 89.84 Neigh | 0.21927 | 0.21927 | 0.21927 | 0.0 | 1.19 Comm | 0.37887 | 0.37887 | 0.37887 | 0.0 | 2.05 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0020387 | 0.0020387 | 0.0020387 | 0.0 | 0.01 Other | | 1.273 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1410551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410551 -486.16927 -486.16927 6.4308335 476.95178 -445.31594 -12.343336 -486.16927 0 1410600 -486.16937 -486.16937 3.8239519 4.3422369 3.3319461 3.7976728 -486.16937 0 1410700 -486.16937 -486.16937 1.7733389 -1.8790835 6.6361591 0.56294112 -486.16937 0 1410800 -486.16937 -486.16937 -0.042575381 -0.051639356 -0.044368895 -0.031717891 -486.16937 0 1410900 -486.16937 -486.16937 -0.0019316016 -0.0065573805 0.0091347251 -0.0083721493 -486.16937 0 1411000 -486.16937 -486.16937 6.1617403e-07 -9.3275087e-06 1.0738699e-05 4.3733133e-07 -486.16937 0 1411044 -486.16937 -486.16937 -2.1516429e-08 -5.7444472e-08 3.9329626e-08 -4.643444e-08 -486.16937 0 Loop time of 9.54682 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.169269427 -486.169372907 -486.169372907 Force two-norm initial, final = 0.519754 7.75569e-11 Force max component initial, final = 0.37903 4.56419e-11 Final line search alpha, max atom move = 1 4.56419e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6744 | 8.6744 | 8.6744 | 0.0 | 90.86 Neigh | 0.074852 | 0.074852 | 0.074852 | 0.0 | 0.78 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 1.05 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.01 Other | | 0.6956 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1411044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411044 -486.12336 -486.12336 90.866099 258.689 -415.46 429.3693 -486.12336 0 1411100 -486.12384 -486.12384 -54.834175 -81.932719 -48.673196 -33.896612 -486.12384 0 1411200 -486.12386 -486.12386 2.6779878 0.90577461 0.60833673 6.5198522 -486.12386 0 1411300 -486.12386 -486.12386 -0.36578711 -0.51084187 0.065015478 -0.65153494 -486.12386 0 1411400 -486.12386 -486.12386 2.9785605 1.7455507 -1.6333963 8.8235272 -486.12386 0 1411500 -486.12386 -486.12386 0.17406797 -0.010439795 -0.03553851 0.56818221 -486.12386 0 1411600 -486.12386 -486.12386 0.035334445 0.079200972 0.46147015 -0.43466779 -486.12386 0 1411700 -486.12386 -486.12386 -0.0022272252 -0.032356997 0.0053609196 0.020314402 -486.12386 0 1411800 -486.12386 -486.12386 0.013793993 0.012563894 0.014108081 0.014710004 -486.12386 0 1411900 -486.12386 -486.12386 7.4266232e-08 3.7231257e-08 -1.4650111e-07 3.3206855e-07 -486.12386 0 1412000 -486.12386 -486.12386 1.7241974e-09 -2.948019e-09 2.1830327e-09 5.9375785e-09 -486.12386 0 1412080 -486.12386 -486.12386 -2.931012e-09 -2.2820642e-09 -7.8041459e-09 1.2931741e-09 -486.12386 0 Loop time of 20.2911 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.123356547 -486.123858093 -486.123858093 Force two-norm initial, final = 0.532693 6.92183e-12 Force max component initial, final = 0.341217 6.20318e-12 Final line search alpha, max atom move = 1 6.20318e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 88.05 Neigh | 0.34461 | 0.34461 | 0.34461 | 0.0 | 1.70 Comm | 0.47299 | 0.47299 | 0.47299 | 0.0 | 2.33 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.022682 | 0.022682 | 0.022682 | 0.0 | 0.11 Other | | 1.584 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1412080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412080 -486.02995 -486.02995 197.66648 27.564449 -352.51764 917.95265 -486.02995 0 1412100 -486.03159 -486.03159 8.2123362 49.76971 -68.930725 43.798023 -486.03159 0 1412200 -486.0318 -486.0318 -0.0050774844 3.4523977 0.9798807 -4.4475109 -486.0318 0 1412300 -486.03181 -486.03181 1.0045077 -0.83775016 4.6939626 -0.84268933 -486.03181 0 1412400 -486.03181 -486.03181 0.87895132 2.3040967 1.0072042 -0.674447 -486.03181 0 1412500 -486.03181 -486.03181 -0.020387847 -0.042366329 0.023140394 -0.041937606 -486.03181 0 1412574 -486.03181 -486.03181 -0.0049289707 -0.01720604 0.0012040578 0.0012150706 -486.03181 0 Loop time of 10.0148 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 = -486.029945253 -486.031812982 -486.031812982 Force two-norm initial, final = 0.82142 1.45787e-05 Force max component initial, final = 0.72953 1.3676e-05 Final line search alpha, max atom move = 1 1.3676e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6035 | 8.6035 | 8.6035 | 0.0 | 85.91 Neigh | 0.47477 | 0.47477 | 0.47477 | 0.0 | 4.74 Comm | 0.28611 | 0.28611 | 0.28611 | 0.0 | 2.86 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.01 Other | | 0.6491 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1412574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412574 -485.89552 -485.89552 301.75337 -198.31718 -269.71704 1373.2943 -485.89552 0 1412600 -485.89916 -485.89916 28.388147 49.469787 63.618501 -27.923846 -485.89916 0 1412700 -485.89943 -485.89943 2.7597899 6.4861967 -1.3831133 3.1762863 -485.89943 0 1412800 -485.89944 -485.89944 2.9318526 6.5224304 -2.7511475 5.0242749 -485.89944 0 1412900 -485.89944 -485.89944 0.062529937 0.63285416 -0.81972004 0.37445569 -485.89944 0 1413000 -485.89944 -485.89944 -0.002108724 -0.0029143173 -0.0041828361 0.00077098147 -485.89944 0 1413100 -485.89944 -485.89944 -0.00022142909 -0.00022063233 -0.00015529553 -0.00028835941 -485.89944 0 1413200 -485.89944 -485.89944 -3.6220324e-08 -1.0978193e-07 4.7771608e-08 -4.6650651e-08 -485.89944 0 1413238 -485.89944 -485.89944 2.635435e-08 6.9756042e-08 -6.1141158e-09 1.5421125e-08 -485.89944 0 Loop time of 13.3994 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.895524487 -485.899438114 -485.899438114 Force two-norm initial, final = 1.18172 1.43501e-10 Force max component initial, final = 1.09153 5.54603e-11 Final line search alpha, max atom move = 1 5.54603e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.535 | 11.535 | 11.535 | 0.0 | 86.09 Neigh | 0.60955 | 0.60955 | 0.60955 | 0.0 | 4.55 Comm | 0.45136 | 0.45136 | 0.45136 | 0.0 | 3.37 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 0.8013 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1413238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413238 -485.73054 -485.73054 363.30144 -410.60301 -193.96133 1694.4687 -485.73054 0 1413300 -485.73633 -485.73633 -42.088912 -66.104024 -8.6718197 -51.490893 -485.73633 0 1413400 -485.73645 -485.73645 10.658513 11.453186 4.3974054 16.124947 -485.73645 0 1413500 -485.73646 -485.73646 -1.489136 -5.2181147 0.31721679 0.43348996 -485.73646 0 1413600 -485.73646 -485.73646 0.52597186 0.76593383 0.30514624 0.5068355 -485.73646 0 1413700 -485.73646 -485.73646 0.002808207 0.066755577 -0.030794245 -0.027536711 -485.73646 0 1413775 -485.73646 -485.73646 -0.0062466539 0.0088754368 -0.023915148 -0.0037002505 -485.73646 0 Loop time of 10.9651 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 = -485.730544458 -485.736456341 -485.736456341 Force two-norm initial, final = 1.46663 2.81442e-05 Force max component initial, final = 1.34705 1.90159e-05 Final line search alpha, max atom move = 1 1.90159e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3666 | 9.3666 | 9.3666 | 0.0 | 85.42 Neigh | 0.6813 | 0.6813 | 0.6813 | 0.0 | 6.21 Comm | 0.31914 | 0.31914 | 0.31914 | 0.0 | 2.91 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.5967 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1413775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413775 -485.54756 -485.54756 403.83681 -563.85825 -139.45661 1914.8253 -485.54756 0 1413800 -485.55413 -485.55413 -45.737457 -35.254755 2.3547525 -104.31237 -485.55413 0 1413900 -485.55483 -485.55483 -0.12798471 -1.0551313 -2.4253009 3.0964781 -485.55483 0 1414000 -485.55484 -485.55484 0.5536915 -0.76255412 0.32637885 2.0972498 -485.55484 0 1414100 -485.55484 -485.55484 -0.25852511 0.010050582 -1.1983923 0.41276643 -485.55484 0 1414200 -485.55484 -485.55484 0.080662411 0.82521783 -0.73757141 0.15434082 -485.55484 0 1414300 -485.55484 -485.55484 0.0012023693 -0.0067838286 0.0060928791 0.0042980576 -485.55484 0 1414400 -485.55484 -485.55484 0.00029181335 9.509256e-05 0.00043532875 0.00034501875 -485.55484 0 1414470 -485.55484 -485.55484 4.5640425e-06 1.9618377e-05 -5.553684e-06 -3.7256555e-07 -485.55484 0 Loop time of 14.074 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.547559308 -485.554843683 -485.554843683 Force two-norm initial, final = 1.67071 1.81086e-08 Force max component initial, final = 1.52257 1.56071e-08 Final line search alpha, max atom move = 1 1.56071e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.455 | 12.455 | 12.455 | 0.0 | 88.50 Neigh | 0.6599 | 0.6599 | 0.6599 | 0.0 | 4.69 Comm | 0.22202 | 0.22202 | 0.22202 | 0.0 | 1.58 Output | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.15 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.01 Other | | 0.715 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414470 -485.35843 -485.35843 415.46431 -685.55634 -86.201056 2018.1503 -485.35843 0 1414500 -485.36568 -485.36568 64.897511 177.64357 44.016915 -26.967954 -485.36568 0 1414600 -485.36627 -485.36627 -1.3968401 13.739029 -16.348857 -1.5806929 -485.36627 0 1414700 -485.36628 -485.36628 0.64072617 -0.789765 1.3020878 1.4098557 -485.36628 0 1414800 -485.36628 -485.36628 -0.21989646 -1.352553 1.5921834 -0.89931982 -485.36628 0 1414900 -485.36628 -485.36628 0.1637359 0.15734485 0.15297087 0.18089197 -485.36628 0 1415000 -485.36628 -485.36628 -0.00033725616 0.0003395811 0.0011073803 -0.0024587299 -485.36628 0 1415100 -485.36628 -485.36628 -3.6325596e-06 -3.7506953e-06 -5.5085017e-06 -1.6384817e-06 -485.36628 0 1415200 -485.36628 -485.36628 4.9499673e-08 -5.0859699e-09 -1.6906584e-08 1.7049157e-07 -485.36628 0 1415287 -485.36628 -485.36628 7.7558085e-09 1.733011e-08 6.3239875e-09 -3.8667167e-10 -485.36628 0 Loop time of 16.428 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.358427263 -485.366280198 -485.366280198 Force two-norm initial, final = 1.77795 1.9476e-11 Force max component initial, final = 1.60513 1.37907e-11 Final line search alpha, max atom move = 1 1.37907e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.438 | 14.438 | 14.438 | 0.0 | 87.89 Neigh | 0.67385 | 0.67385 | 0.67385 | 0.0 | 4.10 Comm | 0.47286 | 0.47286 | 0.47286 | 0.0 | 2.88 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.11 Other | | 0.8243 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415287 -485.17369 -485.17369 399.48091 -746.75757 -54.205199 1999.4055 -485.17369 0 1415300 -485.17996 -485.17996 118.12984 99.969524 -30.59861 285.01859 -485.17996 0 1415400 -485.18123 -485.18123 14.476679 42.935632 -5.3224057 5.8168108 -485.18123 0 1415500 -485.18124 -485.18124 1.8063548 1.9542469 2.0065751 1.4582424 -485.18124 0 1415600 -485.18124 -485.18124 -0.28848084 -1.7906908 1.0572395 -0.13199123 -485.18124 0 1415700 -485.18124 -485.18124 0.023898968 0.015397813 -0.15692445 0.21322354 -485.18124 0 1415800 -485.18124 -485.18124 0.0034394774 -0.0029872399 -0.00093014796 0.01423582 -485.18124 0 1415900 -485.18124 -485.18124 1.0365938e-05 -5.55198e-05 5.6652114e-05 2.99655e-05 -485.18124 0 1415944 -485.18124 -485.18124 1.8700391e-05 2.1006919e-05 2.7859196e-05 7.2350566e-06 -485.18124 0 Loop time of 13.3423 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.173689681 -485.181240703 -485.181240703 Force two-norm initial, final = 1.77712 4.15444e-08 Force max component initial, final = 1.59064 2.21677e-08 Final line search alpha, max atom move = 1 2.21677e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 86.21 Neigh | 0.64286 | 0.64286 | 0.64286 | 0.0 | 4.82 Comm | 0.41123 | 0.41123 | 0.41123 | 0.0 | 3.08 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.01 Other | | 0.7839 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1415944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415944 -485.00218 -485.00218 394.09689 -723.94041 -8.0274737 1914.2586 -485.00218 0 1416000 -485.00868 -485.00868 -18.683837 -13.00272 -22.425617 -20.623173 -485.00868 0 1416100 -485.00882 -485.00882 -13.337588 -15.319644 -20.64263 -4.0504884 -485.00882 0 1416200 -485.00882 -485.00882 -1.3443089 0.51664544 2.0656982 -6.6152705 -485.00882 0 1416300 -485.00882 -485.00882 -0.024672999 0.10301421 -0.14458222 -0.032450987 -485.00882 0 1416400 -485.00882 -485.00882 0.00063174764 0.00017108578 0.00010890721 0.0016152499 -485.00882 0 1416500 -485.00882 -485.00882 1.2238748e-08 1.2842523e-08 1.0614164e-08 1.3259558e-08 -485.00882 0 1416567 -485.00882 -485.00882 -2.3034045e-08 -2.2500254e-08 -2.7362879e-08 -1.9239002e-08 -485.00882 0 Loop time of 12.4251 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.00218272 -485.00882017 -485.00882017 Force two-norm initial, final = 1.70066 5.14721e-11 Force max component initial, final = 1.52331 2.17784e-11 Final line search alpha, max atom move = 1 2.17784e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 88.25 Neigh | 0.40673 | 0.40673 | 0.40673 | 0.0 | 3.27 Comm | 0.30308 | 0.30308 | 0.30308 | 0.0 | 2.44 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.7479 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 53 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 : 1416567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416567 -484.85032 -484.85032 348.54978 -662.6955 3.0836338 1705.2612 -484.85032 0 1416600 -484.85529 -484.85529 197.44478 143.41205 197.94271 250.97959 -484.85529 0 1416700 -484.85557 -484.85557 -15.32932 -12.479276 -20.786018 -12.722665 -484.85557 0 1416800 -484.85558 -484.85558 1.3307503 -0.87329572 0.0058614627 4.8596852 -484.85558 0 1416900 -484.85558 -484.85558 0.77824186 1.7895401 1.3837429 -0.83855735 -484.85558 0 1417000 -484.85558 -484.85558 -0.0083256945 -0.08977849 -0.10218174 0.16698315 -484.85558 0 1417100 -484.85558 -484.85558 -0.065606027 -0.035111606 -0.073003881 -0.088702595 -484.85558 0 1417200 -484.85558 -484.85558 -0.0018501229 -0.0022794228 -0.0010306624 -0.0022402836 -484.85558 0 1417300 -484.85558 -484.85558 1.9734299e-07 -1.7579863e-06 2.3258567e-06 2.4158623e-08 -484.85558 0 1417317 -484.85558 -484.85558 5.6093322e-07 -7.4062229e-06 8.7000544e-06 3.8896816e-07 -484.85558 0 Loop time of 15.0572 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.850322961 -484.855583001 -484.855583001 Force two-norm initial, final = 1.51994 9.25056e-09 Force max component initial, final = 1.35735 6.92621e-09 Final line search alpha, max atom move = 1 6.92621e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.276 | 13.276 | 13.276 | 0.0 | 88.17 Neigh | 0.65072 | 0.65072 | 0.65072 | 0.0 | 4.32 Comm | 0.38885 | 0.38885 | 0.38885 | 0.0 | 2.58 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.01 Other | | 0.7395 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1417317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417317 -484.72258 -484.72258 279.19522 -581.66096 0.80060452 1418.446 -484.72258 0 1417400 -484.72623 -484.72623 -19.885483 28.743444 -72.284934 -16.114958 -484.72623 0 1417500 -484.72625 -484.72625 3.1469267 6.2666831 2.0777467 1.0963503 -484.72625 0 1417600 -484.72625 -484.72625 1.4023502 0.398479 4.4714736 -0.66290186 -484.72625 0 1417700 -484.72625 -484.72625 -0.21123651 0.91982255 -1.6698997 0.1163676 -484.72625 0 1417800 -484.72625 -484.72625 0.028669915 0.021611971 -0.17377118 0.23816895 -484.72625 0 1417900 -484.72625 -484.72625 0.01101475 0.00048579135 0.090889789 -0.05833133 -484.72625 0 1418000 -484.72625 -484.72625 0.016388203 0.022773869 0.0090811497 0.01730959 -484.72625 0 1418033 -484.72625 -484.72625 0.012773996 0.014907519 0.015119897 0.0082945729 -484.72625 0 Loop time of 14.1584 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.722576191 -484.726248198 -484.726248198 Force two-norm initial, final = 1.27439 2.08088e-05 Force max component initial, final = 1.12933 1.20397e-05 Final line search alpha, max atom move = 1 1.20397e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 87.33 Neigh | 0.42761 | 0.42761 | 0.42761 | 0.0 | 3.02 Comm | 0.42487 | 0.42487 | 0.42487 | 0.0 | 3.00 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.01 Other | | 0.9399 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1418033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418033 -484.62196 -484.62196 238.27099 -449.05119 9.9572279 1153.9069 -484.62196 0 1418100 -484.62424 -484.62424 -12.3172 -9.6006129 -38.786546 11.43556 -484.62424 0 1418200 -484.62429 -484.62429 3.1738151 5.6307048 1.3591172 2.5316233 -484.62429 0 1418300 -484.62429 -484.62429 -0.19273541 -2.8696892 -1.0355141 3.326997 -484.62429 0 1418400 -484.62429 -484.62429 0.010310209 0.0038086853 0.032211512 -0.0050895712 -484.62429 0 1418500 -484.62429 -484.62429 -0.0048064055 0.023717683 -0.0086780335 -0.029458866 -484.62429 0 1418542 -484.62429 -484.62429 -0.0010338475 -0.0011014558 -0.00088428695 -0.0011157999 -484.62429 0 Loop time of 10.6538 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.621962036 -484.624291397 -484.624291397 Force two-norm initial, final = 1.02768 1.98945e-06 Force max component initial, final = 0.918898 8.8849e-07 Final line search alpha, max atom move = 1 8.8849e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7241 | 8.7241 | 8.7241 | 0.0 | 81.89 Neigh | 0.85456 | 0.85456 | 0.85456 | 0.0 | 8.02 Comm | 0.27478 | 0.27478 | 0.27478 | 0.0 | 2.58 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.01 Other | | 0.799 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 102 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 : 1418542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418542 -484.55085 -484.55085 146.81513 -344.08041 0.28432148 784.24149 -484.55085 0 1418600 -484.55197 -484.55197 -0.18242921 51.507724 17.310969 -69.365981 -484.55197 0 1418700 -484.55199 -484.55199 1.065734 -2.2215588 3.4999202 1.9188408 -484.55199 0 1418800 -484.55199 -484.55199 0.44763977 0.023545303 1.4878437 -0.16846972 -484.55199 0 1418900 -484.55199 -484.55199 0.069772937 0.029544267 -0.22146414 0.40123869 -484.55199 0 1419000 -484.55199 -484.55199 -0.0069007475 -0.0016244528 0.021143115 -0.040220905 -484.55199 0 1419100 -484.55199 -484.55199 -8.5038224e-05 -0.00035799053 0.00066444301 -0.00056156715 -484.55199 0 1419200 -484.55199 -484.55199 0.00011795895 0.00074738995 -9.0149699e-05 -0.00030336339 -484.55199 0 1419300 -484.55199 -484.55199 -1.9332201e-06 3.0886616e-06 -7.5318729e-06 -1.3564489e-06 -484.55199 0 1419400 -484.55199 -484.55199 -1.3469008e-08 -2.1578344e-08 -1.0402249e-08 -8.4264302e-09 -484.55199 0 1419500 -484.55199 -484.55199 6.0495271e-09 -1.4521076e-09 2.1290669e-09 1.7471622e-08 -484.55199 0 1419585 -484.55199 -484.55199 -3.1238625e-10 -3.013235e-09 -5.9877464e-10 2.6748509e-09 -484.55199 0 Loop time of 20.4476 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.550846373 -484.551989622 -484.551989622 Force two-norm initial, final = 0.711876 4.20399e-12 Force max component initial, final = 0.624627 2.40045e-12 Final line search alpha, max atom move = 1 2.40045e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 89.38 Neigh | 0.4438 | 0.4438 | 0.4438 | 0.0 | 2.17 Comm | 0.45451 | 0.45451 | 0.45451 | 0.0 | 2.22 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 0.01 Other | | 1.271 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1419585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419585 -484.51071 -484.51071 103.78693 -175.29468 1.4394607 485.21602 -484.51071 0 1419600 -484.51104 -484.51104 -9.0919559 -31.933281 -8.2249154 12.882329 -484.51104 0 1419700 -484.5111 -484.5111 -4.7240585 -4.8598557 -4.1592057 -5.153114 -484.5111 0 1419800 -484.51111 -484.51111 -1.1285709 -3.1647891 -1.4603749 1.2394513 -484.51111 0 1419900 -484.51111 -484.51111 -2.9630416 -2.4967291 -3.8010483 -2.5913476 -484.51111 0 1420000 -484.51111 -484.51111 -0.28705893 -0.41537741 -0.18504642 -0.26075295 -484.51111 0 1420100 -484.51111 -484.51111 -0.030216556 -0.043041519 -0.0081502969 -0.039457851 -484.51111 0 1420200 -484.51111 -484.51111 -0.0036570345 -0.011365192 0.022552398 -0.02215831 -484.51111 0 1420300 -484.51111 -484.51111 -5.4047907e-05 0.00072257763 0.0032255675 -0.0041102889 -484.51111 0 1420400 -484.51111 -484.51111 9.4983458e-08 -9.8104529e-07 -7.9240762e-07 2.0584033e-06 -484.51111 0 1420415 -484.51111 -484.51111 -1.0648425e-06 -1.1375787e-06 -1.4695519e-06 -5.8739689e-07 -484.51111 0 Loop time of 16.0332 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.510706979 -484.511108384 -484.511108384 Force two-norm initial, final = 0.42775 1.55975e-09 Force max component initial, final = 0.386506 1.17066e-09 Final line search alpha, max atom move = 1 1.17066e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.266 | 14.266 | 14.266 | 0.0 | 88.98 Neigh | 0.23262 | 0.23262 | 0.23262 | 0.0 | 1.45 Comm | 0.40226 | 0.40226 | 0.40226 | 0.0 | 2.51 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.01 Other | | 1.13 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420415 -484.50203 -484.50203 20.065422 -40.150023 0.15448503 100.1918 -484.50203 0 1420500 -484.50207 -484.50207 1.316452 5.4425771 -1.1915264 -0.30169486 -484.50207 0 1420600 -484.50207 -484.50207 0.065651979 -0.043710185 0.15416336 0.086502763 -484.50207 0 1420700 -484.50207 -484.50207 -0.037371018 0.025308793 -0.063726291 -0.073695556 -484.50207 0 1420800 -484.50207 -484.50207 -1.1255093e-06 -7.3819955e-05 0.00026880999 -0.00019836656 -484.50207 0 1420810 -484.50207 -484.50207 -8.875995e-06 -1.0088099e-05 -7.2504218e-06 -9.2894643e-06 -484.50207 0 Loop time of 7.66318 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.502033858 -484.502069889 -484.502069889 Force two-norm initial, final = 0.0931688 4.70158e-07 Force max component initial, final = 0.0798152 8.52106e-08 Final line search alpha, max atom move = 1 8.52106e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9201 | 6.9201 | 6.9201 | 0.0 | 90.30 Neigh | 0.082967 | 0.082967 | 0.082967 | 0.0 | 1.08 Comm | 0.1306 | 0.1306 | 0.1306 | 0.0 | 1.70 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.28 Other | | 0.508 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1420810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420810 -484.52493 -484.52493 -30.862251 125.18606 7.3309275 -225.10374 -484.52493 0 1420900 -484.52505 -484.52505 -1.1958263 -0.63713898 -2.57166 -0.3786798 -484.52505 0 1421000 -484.52505 -484.52505 -0.25340119 -0.36477456 0.58648897 -0.98191799 -484.52505 0 1421100 -484.52505 -484.52505 -0.00035813113 -0.08922305 -0.24557961 0.33372827 -484.52505 0 1421200 -484.52505 -484.52505 -0.0054741218 -0.093579482 -0.086598239 0.16375536 -484.52505 0 1421300 -484.52505 -484.52505 -7.0579231e-05 -0.0018861042 0.00037039324 0.0013039733 -484.52505 0 1421325 -484.52505 -484.52505 3.7196911e-05 7.8101671e-05 8.4820871e-05 -5.133181e-05 -484.52505 0 Loop time of 10.0995 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.524929851 -484.525052914 -484.525052914 Force two-norm initial, final = 0.215871 2.07458e-07 Force max component initial, final = 0.179326 6.75703e-08 Final line search alpha, max atom move = 1 6.75703e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1783 | 9.1783 | 9.1783 | 0.0 | 90.88 Neigh | 0.24094 | 0.24094 | 0.24094 | 0.0 | 2.39 Comm | 0.18235 | 0.18235 | 0.18235 | 0.0 | 1.81 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.4965 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 33 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 : 1421325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421325 -484.57898 -484.57898 -104.16575 268.16294 8.0879353 -588.74814 -484.57898 0 1421400 -484.57962 -484.57962 -7.6924513 25.822037 -36.241254 -12.658136 -484.57962 0 1421500 -484.57963 -484.57963 -0.79383421 1.7673845 -1.6862406 -2.4626465 -484.57963 0 1421600 -484.57963 -484.57963 -0.3069306 -1.0273981 0.21030558 -0.10369925 -484.57963 0 1421700 -484.57963 -484.57963 0.0044112984 -0.022144791 -0.012963766 0.048342452 -484.57963 0 1421800 -484.57963 -484.57963 0.0015631819 0.0010902428 0.00038886037 0.0032104424 -484.57963 0 1421900 -484.57963 -484.57963 7.273437e-08 2.1299476e-07 7.9226968e-08 -7.4018617e-08 -484.57963 0 1422000 -484.57963 -484.57963 -1.9449088e-08 3.4507397e-09 -6.369196e-08 1.8939569e-09 -484.57963 0 1422031 -484.57963 -484.57963 -5.8765255e-10 1.8335754e-09 -3.1665886e-09 -4.2994437e-10 -484.57963 0 Loop time of 13.94 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 = -484.578984358 -484.579634559 -484.579634559 Force two-norm initial, final = 0.536868 4.25276e-12 Force max component initial, final = 0.469005 2.52241e-12 Final line search alpha, max atom move = 1 2.52241e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.182 | 12.182 | 12.182 | 0.0 | 87.39 Neigh | 0.5338 | 0.5338 | 0.5338 | 0.0 | 3.83 Comm | 0.35445 | 0.35445 | 0.35445 | 0.0 | 2.54 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 0.8678 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1422031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422031 -484.66319 -484.66319 -194.09056 359.27233 -13.495581 -928.04842 -484.66319 0 1422100 -484.66473 -484.66473 5.3466925 -58.751401 30.458578 44.332901 -484.66473 0 1422200 -484.66477 -484.66477 0.41292244 -0.096228492 0.47869538 0.85630042 -484.66477 0 1422300 -484.66477 -484.66477 -0.0067652923 -1.223218 0.37900308 0.82391902 -484.66477 0 1422400 -484.66477 -484.66477 -0.0078916602 0.02806648 0.060344514 -0.11208597 -484.66477 0 1422500 -484.66477 -484.66477 -0.00018858721 -0.00048854094 8.7912144e-05 -0.00016513282 -484.66477 0 1422600 -484.66477 -484.66477 -6.1949459e-05 2.881333e-05 7.3625031e-05 -0.00028828674 -484.66477 0 1422700 -484.66477 -484.66477 -8.7651806e-08 -2.4001242e-07 -2.5081644e-07 2.2787345e-07 -484.66477 0 1422800 -484.66477 -484.66477 7.7159753e-09 -4.8502418e-08 -1.5221867e-08 8.687221e-08 -484.66477 0 1422815 -484.66477 -484.66477 4.4006468e-09 -1.325197e-08 -4.6847385e-09 3.1138649e-08 -484.66477 0 Loop time of 15.3894 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.663188949 -484.664774789 -484.664774789 Force two-norm initial, final = 0.826223 2.95283e-11 Force max component initial, final = 0.739236 2.48048e-11 Final line search alpha, max atom move = 1 2.48048e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 83.70 Neigh | 0.47305 | 0.47305 | 0.47305 | 0.0 | 3.07 Comm | 0.3809 | 0.3809 | 0.3809 | 0.0 | 2.48 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.01 Other | | 1.652 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1422815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422815 -484.77585 -484.77585 -254.18865 473.45623 -12.001499 -1224.0207 -484.77585 0 1422900 -484.7786 -484.7786 -8.4182376 -14.108088 -5.0998176 -6.0468067 -484.7786 0 1423000 -484.77865 -484.77865 1.0824393 2.9436497 0.92188863 -0.6182205 -484.77865 0 1423100 -484.77865 -484.77865 1.5908894 2.7039645 1.2966001 0.77210367 -484.77865 0 1423200 -484.77865 -484.77865 -2.61027 -1.827908 -1.6652634 -4.3376386 -484.77865 0 1423300 -484.77865 -484.77865 -0.032192833 -0.03972595 -0.16386288 0.10701033 -484.77865 0 1423400 -484.77865 -484.77865 -0.0012635783 -0.0022190356 0.001273636 -0.0028453352 -484.77865 0 1423421 -484.77865 -484.77865 0.00049033183 -0.002245628 0.0030613066 0.00065531683 -484.77865 0 Loop time of 11.9936 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.775853818 -484.778653904 -484.778653904 Force two-norm initial, final = 1.08972 3.12599e-06 Force max component initial, final = 0.974852 2.43782e-06 Final line search alpha, max atom move = 1 2.43782e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 86.25 Neigh | 0.61411 | 0.61411 | 0.61411 | 0.0 | 5.12 Comm | 0.33092 | 0.33092 | 0.33092 | 0.0 | 2.76 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.18 Other | | 0.682 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1423421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423421 -484.91431 -484.91431 -298.67663 583.9226 -5.5486838 -1474.4038 -484.91431 0 1423500 -484.91834 -484.91834 -38.351677 -18.2399 -3.6824538 -93.132677 -484.91834 0 1423600 -484.91847 -484.91847 -3.4074052 -1.9825508 -3.2609967 -4.9786681 -484.91847 0 1423700 -484.91847 -484.91847 -0.31406772 -1.081194 -0.83514694 0.97413774 -484.91847 0 1423800 -484.91847 -484.91847 0.57180466 0.24057692 0.033454648 1.4413824 -484.91847 0 1423900 -484.91847 -484.91847 -0.00011312178 -0.0012624313 0.00066414651 0.00025891949 -484.91847 0 1424000 -484.91847 -484.91847 -2.3867402e-05 -1.8476281e-05 5.8217566e-05 -0.00011134349 -484.91847 0 1424100 -484.91847 -484.91847 9.6107993e-06 1.2498689e-05 6.2867523e-06 1.0046956e-05 -484.91847 0 Loop time of 13.6773 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.91430535 -484.918474077 -484.918474077 Force two-norm initial, final = 1.31711 1.98264e-08 Force max component initial, final = 1.17404 9.94851e-09 Final line search alpha, max atom move = 1 9.94851e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.819 | 11.819 | 11.819 | 0.0 | 86.41 Neigh | 0.6952 | 0.6952 | 0.6952 | 0.0 | 5.08 Comm | 0.2623 | 0.2623 | 0.2623 | 0.0 | 1.92 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.01 Other | | 0.8993 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 98 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 : 1424100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424100 -485.07476 -485.07476 -362.17753 632.8071 -1.3497692 -1717.9899 -485.07476 0 1424200 -485.08033 -485.08033 22.343051 29.390992 -31.55092 69.18908 -485.08033 0 1424300 -485.0804 -485.0804 1.4098049 1.1387827 2.5746444 0.51598746 -485.0804 0 1424400 -485.08041 -485.08041 0.47983728 0.45566644 0.96042763 0.023417764 -485.08041 0 1424500 -485.08041 -485.08041 -0.75914508 -0.83412718 -1.167992 -0.27531606 -485.08041 0 1424600 -485.08041 -485.08041 -0.02212189 -0.019257974 0.0022534336 -0.049361128 -485.08041 0 1424700 -485.08041 -485.08041 -0.00017990254 -0.00016494415 -9.9700433e-05 -0.00027506304 -485.08041 0 1424785 -485.08041 -485.08041 1.4946109e-05 5.1665966e-06 2.6266777e-05 1.3404953e-05 -485.08041 0 Loop time of 13.8194 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.074756124 -485.080405549 -485.080405549 Force two-norm initial, final = 1.51992 3.36189e-08 Force max component initial, final = 1.36771 2.09074e-08 Final line search alpha, max atom move = 1 2.09074e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 84.98 Neigh | 0.75861 | 0.75861 | 0.75861 | 0.0 | 5.49 Comm | 0.35708 | 0.35708 | 0.35708 | 0.0 | 2.58 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.017868 | 0.017868 | 0.017868 | 0.0 | 0.13 Other | | 0.9418 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 96 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 : 1424785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424785 -485.25243 -485.25243 -378.25691 689.22431 23.207557 -1847.2026 -485.25243 0 1424800 -485.25773 -485.25773 -118.07174 -391.64609 -126.38314 163.81402 -485.25773 0 1424900 -485.25914 -485.25914 18.605583 10.245328 44.334472 1.2369493 -485.25914 0 1425000 -485.25918 -485.25918 2.3995228 1.08215 6.621172 -0.50475373 -485.25918 0 1425100 -485.25918 -485.25918 0.450222 0.35835772 0.58459778 0.4077105 -485.25918 0 1425200 -485.25918 -485.25918 -0.020111087 0.031286808 -0.13939336 0.047773287 -485.25918 0 1425300 -485.25918 -485.25918 -0.0036004114 0.023031056 -0.005153002 -0.028679289 -485.25918 0 1425301 -485.25918 -485.25918 0.0039468148 0.011004135 -0.011612789 0.012449099 -485.25918 0 Loop time of 10.5756 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.252427962 -485.259184309 -485.259184309 Force two-norm initial, final = 1.63821 1.74618e-05 Force max component initial, final = 1.47019 9.90982e-06 Final line search alpha, max atom move = 1 9.90982e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.775 | 8.775 | 8.775 | 0.0 | 82.97 Neigh | 0.74754 | 0.74754 | 0.74754 | 0.0 | 7.07 Comm | 0.26163 | 0.26163 | 0.26163 | 0.0 | 2.47 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.7901 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 94 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 : 1425301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425301 -485.43987 -485.43987 -398.55085 657.72066 59.420511 -1912.7937 -485.43987 0 1425400 -485.44713 -485.44713 28.252585 -59.618871 15.431922 128.9447 -485.44713 0 1425500 -485.44729 -485.44729 -0.78530322 -20.064687 8.612515 9.0962624 -485.44729 0 1425600 -485.44729 -485.44729 -0.74065775 0.13558279 0.71050712 -3.0680632 -485.44729 0 1425700 -485.4473 -485.4473 -0.031697179 -0.59398363 -0.13700869 0.63590079 -485.4473 0 1425800 -485.4473 -485.4473 -0.069004667 -0.077656322 0.012869132 -0.14222681 -485.4473 0 1425900 -485.4473 -485.4473 -0.0033702348 -0.0046887229 0.0039215139 -0.0093434953 -485.4473 0 1426000 -485.4473 -485.4473 -8.2493842e-06 -5.4840704e-05 0.00013058584 -0.00010049329 -485.4473 0 1426100 -485.4473 -485.4473 -9.0453491e-08 1.0628349e-08 -8.0176856e-08 -2.0181197e-07 -485.4473 0 1426119 -485.4473 -485.4473 -6.1178699e-08 -1.3431294e-07 -3.3816311e-08 -1.5406844e-08 -485.4473 0 Loop time of 16.5467 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.439866277 -485.447295339 -485.447295339 Force two-norm initial, final = 1.68332 1.11904e-10 Force max component initial, final = 1.52198 1.06814e-10 Final line search alpha, max atom move = 1 1.06814e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 84.02 Neigh | 0.95072 | 0.95072 | 0.95072 | 0.0 | 5.75 Comm | 0.48002 | 0.48002 | 0.48002 | 0.0 | 2.90 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.034492 | 0.034492 | 0.034492 | 0.0 | 0.21 Other | | 1.178 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426119 -485.6274 -485.6274 -397.60607 577.24537 97.292132 -1867.3557 -485.6274 0 1426200 -485.63455 -485.63455 26.965274 52.150646 -29.267523 58.0127 -485.63455 0 1426300 -485.63474 -485.63474 0.68251265 -0.24515134 2.7871507 -0.49446141 -485.63474 0 1426400 -485.63474 -485.63474 -0.73782874 -1.3622949 -0.29557087 -0.55562044 -485.63474 0 1426500 -485.63474 -485.63474 0.34377701 1.3542334 -0.016856477 -0.30604589 -485.63474 0 1426600 -485.63474 -485.63474 0.0061534254 0.0036168809 0.0073724265 0.0074709688 -485.63474 0 1426700 -485.63474 -485.63474 -2.5446395e-05 -0.00037536102 -0.00013634765 0.00043536948 -485.63474 0 1426800 -485.63474 -485.63474 -5.6004964e-06 -1.2551286e-06 -4.4243515e-05 2.8697154e-05 -485.63474 0 1426900 -485.63474 -485.63474 -6.6696172e-08 6.2838558e-08 6.4668889e-07 -9.0961596e-07 -485.63474 0 1426946 -485.63474 -485.63474 -8.9255126e-08 -7.7210496e-08 -1.4258782e-08 -1.762961e-07 -485.63474 0 Loop time of 16.4965 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.627395494 -485.634742012 -485.634742012 Force two-norm initial, final = 1.63127 1.66658e-10 Force max component initial, final = 1.48541 1.40264e-10 Final line search alpha, max atom move = 1 1.40264e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.277 | 14.277 | 14.277 | 0.0 | 86.55 Neigh | 0.78879 | 0.78879 | 0.78879 | 0.0 | 4.78 Comm | 0.50655 | 0.50655 | 0.50655 | 0.0 | 3.07 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.01 Other | | 0.9218 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 98 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 : 1426946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426946 -485.80419 -485.80419 -372.22584 478.03006 144.92187 -1739.6294 -485.80419 0 1427000 -485.81042 -485.81042 36.040198 35.535649 60.332864 12.252082 -485.81042 0 1427100 -485.81068 -485.81068 -9.304885 -13.355027 -3.8347216 -10.724906 -485.81068 0 1427200 -485.81069 -485.81069 -0.50022012 -1.0399679 -0.090199748 -0.37049274 -485.81069 0 1427300 -485.81069 -485.81069 -0.12778582 -0.14405788 -0.10662419 -0.1326754 -485.81069 0 1427400 -485.81069 -485.81069 0.044026087 0.05421402 0.042811804 0.035052438 -485.81069 0 1427489 -485.81069 -485.81069 -3.4075398e-05 -0.00037548658 0.00036904045 -9.5780069e-05 -485.81069 0 Loop time of 11.0444 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.804192041 -485.810689409 -485.810689409 Force two-norm initial, final = 1.50989 6.43597e-07 Force max component initial, final = 1.38344 2.98467e-07 Final line search alpha, max atom move = 1 2.98467e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0678 | 9.0678 | 9.0678 | 0.0 | 82.10 Neigh | 0.82963 | 0.82963 | 0.82963 | 0.0 | 7.51 Comm | 0.34518 | 0.34518 | 0.34518 | 0.0 | 3.13 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.01 Other | | 0.8004 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 92 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 : 1427489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427489 -485.95814 -485.95814 -307.42194 336.462 212.44865 -1471.1765 -485.95814 0 1427500 -485.96179 -485.96179 44.025972 -12.399772 27.599584 116.8781 -485.96179 0 1427600 -485.96297 -485.96297 2.6473456 3.5593805 2.0853603 2.2972959 -485.96297 0 1427700 -485.96298 -485.96298 0.87575486 -2.7125467 4.5652196 0.77459174 -485.96298 0 1427800 -485.96298 -485.96298 0.26097635 0.010655405 0.55389684 0.21837679 -485.96298 0 1427900 -485.96298 -485.96298 -0.30696113 -0.2878556 -0.34687935 -0.28614844 -485.96298 0 1428000 -485.96298 -485.96298 -0.00010396701 0.00030238284 -0.0010235269 0.00040924306 -485.96298 0 1428100 -485.96298 -485.96298 -1.492594e-05 -7.8626282e-05 -4.7623744e-05 8.1472206e-05 -485.96298 0 1428200 -485.96298 -485.96298 -3.2311052e-08 -6.7027695e-08 -5.7766722e-08 2.786126e-08 -485.96298 0 1428300 -485.96298 -485.96298 -2.6101998e-09 -9.9372593e-09 4.348589e-10 1.671801e-09 -485.96298 0 1428325 -485.96298 -485.96298 8.4151773e-09 5.2121549e-08 -2.7070866e-08 1.9484939e-10 -485.96298 0 Loop time of 16.3431 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 = -485.958142932 -485.962977472 -485.962977472 Force two-norm initial, final = 1.27412 4.76312e-11 Force max component initial, final = 1.16967 4.14242e-11 Final line search alpha, max atom move = 1 4.14242e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 88.46 Neigh | 0.50257 | 0.50257 | 0.50257 | 0.0 | 3.08 Comm | 0.27166 | 0.27166 | 0.27166 | 0.0 | 1.66 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0018392 | 0.0018392 | 0.0018392 | 0.0 | 0.01 Other | | 1.11 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1428325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428325 -486.07717 -486.07717 -244.27213 103.51492 293.04464 -1129.3759 -486.07717 0 1428400 -486.07999 -486.07999 -3.9274129 10.395814 -20.479205 -1.6988474 -486.07999 0 1428500 -486.08004 -486.08004 1.1471087 1.3199511 1.0551856 1.0661893 -486.08004 0 1428600 -486.08004 -486.08004 0.31588914 0.36988608 0.23644088 0.34134047 -486.08004 0 1428700 -486.08004 -486.08004 -0.00013098079 0.0065280917 0.0063389311 -0.013259965 -486.08004 0 1428800 -486.08004 -486.08004 -0.0001769062 -0.00035287612 -2.0582357e-05 -0.00015726012 -486.08004 0 1428900 -486.08004 -486.08004 -2.0725415e-06 -1.5625984e-06 -2.341141e-06 -2.3138851e-06 -486.08004 0 1429000 -486.08004 -486.08004 -4.9762261e-08 -2.0838035e-08 -8.1825591e-08 -4.6623157e-08 -486.08004 0 1429100 -486.08004 -486.08004 -2.5936051e-09 -5.6958926e-08 -2.1849947e-09 5.1363106e-08 -486.08004 0 1429160 -486.08004 -486.08004 -3.4365033e-09 -1.5993941e-09 7.772333e-10 -9.4873491e-09 -486.08004 0 Loop time of 16.301 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 = -486.077167722 -486.080040032 -486.080040032 Force two-norm initial, final = 0.979632 9.98504e-12 Force max component initial, final = 0.89774 7.54261e-12 Final line search alpha, max atom move = 1 7.54261e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 86.55 Neigh | 0.48434 | 0.48434 | 0.48434 | 0.0 | 2.97 Comm | 0.47125 | 0.47125 | 0.47125 | 0.0 | 2.89 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 1.234 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1429160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429160 -486.15202 -486.15202 -163.56505 -136.65066 355.32064 -709.36512 -486.15202 0 1429200 -486.1531 -486.1531 -36.055588 -57.052221 -79.631626 28.517082 -486.1531 0 1429300 -486.15319 -486.15319 1.696231 12.038231 -4.7436476 -2.2058904 -486.15319 0 1429400 -486.15319 -486.15319 -1.6342899 -1.7804084 -2.1808837 -0.94157766 -486.15319 0 1429500 -486.15319 -486.15319 -0.28399139 0.61407283 -0.91209267 -0.55395434 -486.15319 0 1429600 -486.15319 -486.15319 0.019473045 0.014224426 0.017869744 0.026324964 -486.15319 0 1429643 -486.15319 -486.15319 -0.0037155716 -0.011472448 0.0069572262 -0.0066314932 -486.15319 0 Loop time of 9.54315 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.152023939 -486.153191963 -486.153191963 Force two-norm initial, final = 0.668419 1.36529e-05 Force max component initial, final = 0.56379 9.1175e-06 Final line search alpha, max atom move = 1 9.1175e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1396 | 8.1396 | 8.1396 | 0.0 | 85.29 Neigh | 0.47394 | 0.47394 | 0.47394 | 0.0 | 4.97 Comm | 0.39724 | 0.39724 | 0.39724 | 0.0 | 4.16 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.01 Other | | 0.5311 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1429643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429643 -486.17872 -486.17872 -67.484904 -346.15199 407.0358 -263.33853 -486.17872 0 1429700 -486.17893 -486.17893 3.5447568 -8.3556854 4.7113619 14.278594 -486.17893 0 1429800 -486.17894 -486.17894 -0.22849994 -1.5930743 0.46096033 0.44661416 -486.17894 0 1429900 -486.17894 -486.17894 -0.17622716 -0.17102128 -0.085136143 -0.27252407 -486.17894 0 1430000 -486.17894 -486.17894 -0.046860794 -0.072754954 -0.068949071 0.0011216446 -486.17894 0 1430100 -486.17894 -486.17894 -0.0017073503 0.0015050933 0.0082130457 -0.01484019 -486.17894 0 1430194 -486.17894 -486.17894 -4.4871436e-05 -3.9055093e-05 -5.3543736e-05 -4.2015479e-05 -486.17894 0 Loop time of 10.6869 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.178717214 -486.178937148 -486.178937148 Force two-norm initial, final = 0.479324 6.34213e-08 Force max component initial, final = 0.323474 4.2543e-08 Final line search alpha, max atom move = 1 4.2543e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.257 | 9.257 | 9.257 | 0.0 | 86.62 Neigh | 0.21279 | 0.21279 | 0.21279 | 0.0 | 1.99 Comm | 0.29085 | 0.29085 | 0.29085 | 0.0 | 2.72 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.9248 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1430194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430194 -486.15901 -486.15901 46.636117 -554.42136 486.18546 208.14424 -486.15901 0 1430200 -486.15918 -486.15918 15.475704 32.485452 16.009384 -2.0677231 -486.15918 0 1430300 -486.15923 -486.15923 5.5550676 -1.5615465 10.309832 7.9169169 -486.15923 0 1430400 -486.15923 -486.15923 0.38895966 -0.81431393 1.0668866 0.91430632 -486.15923 0 1430500 -486.15923 -486.15923 0.0041272874 0.44672943 -0.14234375 -0.29200382 -486.15923 0 1430600 -486.15923 -486.15923 -0.011207154 -0.06154913 -0.054385031 0.0823127 -486.15923 0 1430700 -486.15923 -486.15923 -0.0005910708 -0.0025230824 0.00033957769 0.00041029232 -486.15923 0 1430800 -486.15923 -486.15923 -3.0530695e-06 -4.0877938e-06 -3.5795856e-06 -1.4918291e-06 -486.15923 0 1430900 -486.15923 -486.15923 7.591847e-08 -2.7791851e-07 3.6872599e-07 1.3694793e-07 -486.15923 0 1430949 -486.15923 -486.15923 9.2072781e-09 -8.6563042e-09 1.9002684e-08 1.7275454e-08 -486.15923 0 Loop time of 14.5225 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 = -486.159011692 -486.159227248 -486.159227248 Force two-norm initial, final = 0.612263 3.0486e-11 Force max component initial, final = 0.440585 1.50983e-11 Final line search alpha, max atom move = 1 1.50983e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.078 | 13.078 | 13.078 | 0.0 | 90.06 Neigh | 0.18743 | 0.18743 | 0.18743 | 0.0 | 1.29 Comm | 0.35555 | 0.35555 | 0.35555 | 0.0 | 2.45 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.01 Other | | 0.899 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1430949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430949 -486.1004 -486.1004 110.81585 -745.46353 515.64231 562.26876 -486.1004 0 1431000 -486.10125 -486.10125 44.207302 53.731056 43.103532 35.787319 -486.10125 0 1431100 -486.10128 -486.10128 3.0722106 0.24939145 7.1035719 1.8636686 -486.10128 0 1431200 -486.10129 -486.10129 0.20439026 -0.43000486 0.18632066 0.85685498 -486.10129 0 1431300 -486.10129 -486.10129 -0.066839022 -0.082579794 -0.08627813 -0.031659143 -486.10129 0 1431398 -486.10129 -486.10129 -0.043527964 -0.015007134 -0.08774452 -0.027832239 -486.10129 0 Loop time of 8.8429 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.100398072 -486.10128505 -486.10128505 Force two-norm initial, final = 0.862693 7.49431e-05 Force max component initial, final = 0.592417 6.97191e-05 Final line search alpha, max atom move = 1 6.97191e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5939 | 7.5939 | 7.5939 | 0.0 | 85.88 Neigh | 0.24191 | 0.24191 | 0.24191 | 0.0 | 2.74 Comm | 0.37344 | 0.37344 | 0.37344 | 0.0 | 4.22 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.01 Other | | 0.6326 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1431398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431398 -486.01365 -486.01365 196.14475 -827.8516 529.22214 887.06371 -486.01365 0 1431400 -486.01394 -486.01394 130.76116 248.14857 111.11316 33.021742 -486.01394 0 1431500 -486.01545 -486.01545 2.2260639 -15.437899 15.601318 6.5147727 -486.01545 0 1431600 -486.01546 -486.01546 0.03240012 0.037155496 0.0028364003 0.057208465 -486.01546 0 1431700 -486.01546 -486.01546 0.087898233 0.055627759 0.097672919 0.11039402 -486.01546 0 1431800 -486.01546 -486.01546 0.0017493068 -0.00027670145 0.0014725513 0.0040520705 -486.01546 0 1431825 -486.01546 -486.01546 -2.0277315e-06 -3.192874e-06 -7.606082e-07 -2.1297123e-06 -486.01546 0 Loop time of 8.5117 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.013652602 -486.015457476 -486.015457476 Force two-norm initial, final = 1.07818 3.50722e-08 Force max component initial, final = 0.704991 7.40276e-09 Final line search alpha, max atom move = 1 7.40276e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2785 | 7.2785 | 7.2785 | 0.0 | 85.51 Neigh | 0.44388 | 0.44388 | 0.44388 | 0.0 | 5.21 Comm | 0.18913 | 0.18913 | 0.18913 | 0.0 | 2.22 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.01 Other | | 0.5991 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1431825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431825 -486.10068 -486.10068 -179.27905 15.362667 282.74676 -835.94659 -486.10068 0 1431900 -486.10225 -486.10225 4.0324689 -12.960096 17.808421 7.2490813 -486.10225 0 1432000 -486.10227 -486.10227 -0.23087677 -0.27335693 0.46056126 -0.87983463 -486.10227 0 1432100 -486.10227 -486.10227 -0.65903826 -0.97000084 -1.879025 0.87191105 -486.10227 0 1432200 -486.10227 -486.10227 0.051621242 0.11068626 -0.027313021 0.071490483 -486.10227 0 1432300 -486.10227 -486.10227 -0.00092710479 -0.0012391489 -0.0008602231 -0.00068194243 -486.10227 0 1432347 -486.10227 -486.10227 0.00030089577 0.00040216711 0.00028104861 0.0002194716 -486.10227 0 Loop time of 10.6027 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.100680784 -486.102273725 -486.102273725 Force two-norm initial, final = 0.736861 4.40345e-07 Force max component initial, final = 0.664441 3.19623e-07 Final line search alpha, max atom move = 1 3.19623e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1077 | 9.1077 | 9.1077 | 0.0 | 85.90 Neigh | 0.61183 | 0.61183 | 0.61183 | 0.0 | 5.77 Comm | 0.27736 | 0.27736 | 0.27736 | 0.0 | 2.62 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.01 Other | | 0.6043 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1432347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432347 -486.00957 -486.00957 204.18926 -890.34224 571.82121 931.08881 -486.00957 0 1432400 -486.01148 -486.01148 10.360463 6.9235443 25.311489 -1.1536458 -486.01148 0 1432500 -486.01155 -486.01155 -1.2109844 -2.1980154 1.7080757 -3.1430133 -486.01155 0 1432600 -486.01155 -486.01155 0.91899856 1.9381526 -0.72725657 1.5460996 -486.01155 0 1432700 -486.01155 -486.01155 -0.67078615 0.66867345 -0.54937784 -2.1316541 -486.01155 0 1432800 -486.01155 -486.01155 -0.0092433396 0.00016421202 -0.014662933 -0.013231297 -486.01155 0 1432900 -486.01155 -486.01155 -0.0021726203 -0.00019992072 -0.0028688531 -0.003449087 -486.01155 0 1433000 -486.01155 -486.01155 -0.00014758173 2.4275218e-05 -0.00012378227 -0.00034323814 -486.01155 0 1433100 -486.01155 -486.01155 4.531035e-08 8.1536425e-06 -1.1381628e-06 -6.8795486e-06 -486.01155 0 1433200 -486.01155 -486.01155 1.5333066e-08 2.8699555e-08 1.040239e-08 6.8972517e-09 -486.01155 0 1433224 -486.01155 -486.01155 1.5225517e-09 2.345224e-09 2.4069734e-08 -2.1847303e-08 -486.01155 0 Loop time of 17.0775 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.009571506 -486.01154675 -486.01154675 Force two-norm initial, final = 1.14716 2.66618e-11 Force max component initial, final = 0.73998 1.91272e-11 Final line search alpha, max atom move = 1 1.91272e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.035 | 15.035 | 15.035 | 0.0 | 88.04 Neigh | 0.41141 | 0.41141 | 0.41141 | 0.0 | 2.41 Comm | 0.45263 | 0.45263 | 0.45263 | 0.0 | 2.65 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.01 Other | | 1.177 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1433224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433224 -485.91116 -485.91116 222.39596 -864.62346 521.97444 1009.8369 -485.91116 0 1433300 -485.91335 -485.91335 -0.34394782 -2.680591 -7.0565075 8.705255 -485.91335 0 1433400 -485.91338 -485.91338 -0.60073121 0.91338593 -1.4850173 -1.2305623 -485.91338 0 1433500 -485.91338 -485.91338 -1.3842655 -1.1095211 -1.8329175 -1.210358 -485.91338 0 1433600 -485.91338 -485.91338 0.069964884 -0.12091049 0.34822261 -0.017417466 -485.91338 0 1433700 -485.91338 -485.91338 0.02985306 0.018697467 0.03438247 0.036479242 -485.91338 0 1433800 -485.91338 -485.91338 0.0002434101 -9.5257978e-05 0.00075034555 7.514274e-05 -485.91338 0 1433900 -485.91338 -485.91338 4.7999873e-06 1.3020406e-06 1.2007464e-05 1.0904573e-06 -485.91338 0 1433939 -485.91338 -485.91338 -2.7919949e-05 -4.1337396e-05 -1.594081e-05 -2.6481642e-05 -485.91338 0 Loop time of 13.9601 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 = -485.911155151 -485.913382888 -485.913382888 Force two-norm initial, final = 1.16617 4.12296e-08 Force max component initial, final = 0.802659 3.28715e-08 Final line search alpha, max atom move = 1 3.28715e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.738 | 12.738 | 12.738 | 0.0 | 91.25 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 1.36 Comm | 0.30127 | 0.30127 | 0.30127 | 0.0 | 2.16 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.01 Other | | 0.7286 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1433939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433939 -485.81602 -485.81602 205.80015 -794.73565 448.71175 963.42435 -485.81602 0 1434000 -485.81799 -485.81799 -0.18277669 -26.428587 23.529585 2.3506721 -485.81799 0 1434100 -485.81804 -485.81804 -8.1349849 -12.20794 -1.7107632 -10.486252 -485.81804 0 1434200 -485.81804 -485.81804 1.4717589 1.3291577 3.644566 -0.55844689 -485.81804 0 1434300 -485.81804 -485.81804 -0.0022880763 -0.12077445 -0.40811241 0.52202263 -485.81804 0 1434400 -485.81804 -485.81804 -0.00012466531 0.0023852541 7.8445349e-05 -0.0028376954 -485.81804 0 1434500 -485.81804 -485.81804 1.893639e-05 -8.9765094e-06 3.1367004e-05 3.4418676e-05 -485.81804 0 1434562 -485.81804 -485.81804 9.2485108e-08 1.928737e-07 8.0515233e-07 -7.2057071e-07 -485.81804 0 Loop time of 12.6104 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.81601515 -485.818041269 -485.818041269 Force two-norm initial, final = 1.08607 4.23047e-09 Force max component initial, final = 0.765868 9.81889e-10 Final line search alpha, max atom move = 1 9.81889e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 86.88 Neigh | 0.60501 | 0.60501 | 0.60501 | 0.0 | 4.80 Comm | 0.27749 | 0.27749 | 0.27749 | 0.0 | 2.20 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 0.7699 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1434562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434562 -485.73214 -485.73214 195.77691 -657.01041 369.46318 874.87796 -485.73214 0 1434600 -485.73365 -485.73365 35.332536 -25.94409 73.086016 58.855681 -485.73365 0 1434700 -485.73372 -485.73372 -8.1291089 -12.49811 -0.20783919 -11.681377 -485.73372 0 1434800 -485.73372 -485.73372 0.15920249 -1.7774838 2.5049968 -0.24990548 -485.73372 0 1434900 -485.73372 -485.73372 -0.2133362 -2.3168666 0.7535297 0.92332828 -485.73372 0 1435000 -485.73372 -485.73372 -0.24680719 -0.25369838 -0.86066937 0.37394619 -485.73372 0 1435034 -485.73372 -485.73372 -0.0044687586 -0.00022138449 -0.005008328 -0.0081765634 -485.73372 0 Loop time of 9.76233 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 = -485.732137714 -485.73372179 -485.73372179 Force two-norm initial, final = 0.946033 1.89883e-05 Force max component initial, final = 0.695565 6.50012e-06 Final line search alpha, max atom move = 1 6.50012e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2213 | 8.2213 | 8.2213 | 0.0 | 84.21 Neigh | 0.66643 | 0.66643 | 0.66643 | 0.0 | 6.83 Comm | 0.221 | 0.221 | 0.221 | 0.0 | 2.26 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.01 Other | | 0.6523 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 78 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 : 1435034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435034 -485.66591 -485.66591 138.06401 -523.45464 267.81335 669.83332 -485.66591 0 1435100 -485.66685 -485.66685 11.919419 48.184471 -23.905101 11.478887 -485.66685 0 1435200 -485.66687 -485.66687 -0.002422941 -1.0521086 -0.28732554 1.3321653 -485.66687 0 1435300 -485.66687 -485.66687 -1.7503028 -2.5868129 -1.2480572 -1.4160384 -485.66687 0 1435400 -485.66687 -485.66687 0.0046579087 0.00892704 -0.011840356 0.016887042 -485.66687 0 1435500 -485.66687 -485.66687 0.011198695 -0.0002573411 0.04800481 -0.014151383 -485.66687 0 1435600 -485.66687 -485.66687 -0.00060147161 -0.0013990837 0.0002627828 -0.00066811391 -485.66687 0 1435700 -485.66687 -485.66687 7.784244e-06 6.036662e-06 8.7532964e-06 8.5627735e-06 -485.66687 0 1435800 -485.66687 -485.66687 -1.2448316e-06 -3.4049492e-07 -2.1706757e-06 -1.2233244e-06 -485.66687 0 1435895 -485.66687 -485.66687 9.0629464e-09 4.0837399e-08 -1.1226869e-08 -2.4216908e-09 -485.66687 0 Loop time of 17.1786 on 1 procs for 861 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 = -485.665910216 -485.666872272 -485.666872272 Force two-norm initial, final = 0.731077 3.40397e-11 Force max component initial, final = 0.532609 3.24796e-11 Final line search alpha, max atom move = 1 3.24796e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.363 | 15.363 | 15.363 | 0.0 | 89.43 Neigh | 0.41527 | 0.41527 | 0.41527 | 0.0 | 2.42 Comm | 0.46588 | 0.46588 | 0.46588 | 0.0 | 2.71 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0019646 | 0.0019646 | 0.0019646 | 0.0 | 0.01 Other | | 0.9317 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1435895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435895 -485.6215 -485.6215 115.08394 -314.31831 183.72604 475.84409 -485.6215 0 1435900 -485.6218 -485.6218 -11.906204 11.492277 -16.147069 -31.06382 -485.6218 0 1436000 -485.62195 -485.62195 4.1399024 3.0216354 4.6220915 4.7759803 -485.62195 0 1436100 -485.62195 -485.62195 1.3123464 1.6653979 1.1438991 1.1277421 -485.62195 0 1436200 -485.62195 -485.62195 0.70062539 0.81571961 0.64287607 0.64328048 -485.62195 0 1436300 -485.62195 -485.62195 0.019029309 0.0029698887 0.009724469 0.044393571 -485.62195 0 1436400 -485.62195 -485.62195 2.8516628e-05 0.00011087821 -3.9944266e-05 1.461594e-05 -485.62195 0 1436500 -485.62195 -485.62195 4.7669909e-07 7.3619539e-07 4.8337713e-07 2.1052476e-07 -485.62195 0 1436600 -485.62195 -485.62195 3.1240669e-08 3.3578283e-08 3.0112973e-08 3.0030751e-08 -485.62195 0 1436700 -485.62195 -485.62195 -5.5198109e-08 -4.4784299e-08 -4.7694269e-08 -7.3115758e-08 -485.62195 0 1436722 -485.62195 -485.62195 2.3047797e-08 9.4212569e-09 2.3004753e-08 3.671738e-08 -485.62195 0 Loop time of 16.9955 on 1 procs for 827 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 = -485.621500356 -485.621954918 -485.621954918 Force two-norm initial, final = 0.49178 3.80014e-11 Force max component initial, final = 0.378393 2.91966e-11 Final line search alpha, max atom move = 1 2.91966e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.162 | 15.162 | 15.162 | 0.0 | 89.21 Neigh | 0.25219 | 0.25219 | 0.25219 | 0.0 | 1.48 Comm | 0.44338 | 0.44338 | 0.44338 | 0.0 | 2.61 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.01 Other | | 1.135 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1436722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436722 -485.60163 -485.60163 65.398262 -121.60826 105.12394 212.6791 -485.60163 0 1436800 -485.60173 -485.60173 1.8033125 -19.541107 11.140012 13.811032 -485.60173 0 1436900 -485.60173 -485.60173 -0.029417858 0.055308581 -0.031335716 -0.11222644 -485.60173 0 1437000 -485.60173 -485.60173 -0.013962161 0.0024099325 0.0067209404 -0.051017357 -485.60173 0 1437100 -485.60173 -485.60173 -0.00087942858 -0.001113247 -0.00073543509 -0.00078960362 -485.60173 0 Loop time of 7.73129 on 1 procs for 378 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 = -485.601627565 -485.601730327 -485.601730327 Force two-norm initial, final = 0.219805 1.90245e-06 Force max component initial, final = 0.169135 8.85393e-07 Final line search alpha, max atom move = 1 8.85393e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9866 | 6.9866 | 6.9866 | 0.0 | 90.37 Neigh | 0.14164 | 0.14164 | 0.14164 | 0.0 | 1.83 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 1.91 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.27 Other | | 0.434 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1437100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437100 -485.60702 -485.60702 -13.673534 43.19824 -28.627507 -55.591335 -485.60702 0 1437200 -485.60703 -485.60703 -2.1073195 -0.14657737 -5.6298669 -0.54551414 -485.60703 0 1437300 -485.60703 -485.60703 -0.5219933 -0.15120258 -2.1785263 0.76374898 -485.60703 0 1437400 -485.60703 -485.60703 0.18063957 1.7178121 -0.61281793 -0.5630755 -485.60703 0 1437474 -485.60703 -485.60703 -0.04750599 -0.030006694 -0.069277811 -0.043233464 -485.60703 0 Loop time of 7.75708 on 1 procs for 374 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 = -485.60701652 -485.60703443 -485.60703443 Force two-norm initial, final = 0.0653257 9.22665e-05 Force max component initial, final = 0.0442114 5.50962e-05 Final line search alpha, max atom move = 1 5.50962e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.104 | 7.104 | 7.104 | 0.0 | 91.58 Neigh | 0.073469 | 0.073469 | 0.073469 | 0.0 | 0.95 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 1.68 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.01 Other | | 0.4483 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437474 -485.6373 -485.6373 -58.874896 241.4765 -130.32743 -287.77375 -485.6373 0 1437500 -485.63749 -485.63749 9.8452058 0.096401175 -4.0523874 33.491604 -485.63749 0 1437600 -485.63751 -485.63751 -0.32229464 -1.0293669 0.065000683 -0.0025177089 -485.63751 0 1437700 -485.63751 -485.63751 -0.27695971 -0.81421508 -1.22956 1.2128959 -485.63751 0 1437800 -485.63751 -485.63751 0.0375732 0.0720601 -7.9069111e-05 0.04073857 -485.63751 0 1437900 -485.63751 -485.63751 -3.4477171e-05 -0.0015681796 -0.0013108693 0.0027756173 -485.63751 0 1438000 -485.63751 -485.63751 5.9287601e-08 -3.1354849e-07 -3.5560711e-07 8.4701841e-07 -485.63751 0 1438058 -485.63751 -485.63751 4.179997e-09 -4.3508019e-10 -8.2372698e-10 1.3798798e-08 -485.63751 0 Loop time of 12.1437 on 1 procs for 584 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 = -485.637303844 -485.637508422 -485.637508422 Force two-norm initial, final = 0.327137 1.92224e-11 Force max component initial, final = 0.228862 1.09743e-11 Final line search alpha, max atom move = 1 1.09743e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.829 | 10.829 | 10.829 | 0.0 | 89.17 Neigh | 0.29424 | 0.29424 | 0.29424 | 0.0 | 2.42 Comm | 0.3832 | 0.3832 | 0.3832 | 0.0 | 3.16 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.636 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1438058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438058 -485.69085 -485.69085 -124.41818 390.43935 -217.05563 -546.63825 -485.69085 0 1438100 -485.69146 -485.69146 -0.95076711 -11.145621 32.025013 -23.731693 -485.69146 0 1438200 -485.6915 -485.6915 5.6143418 -1.6142046 19.039281 -0.58205094 -485.6915 0 1438300 -485.6915 -485.6915 0.6761834 3.3760365 -1.0781885 -0.26929776 -485.6915 0 1438400 -485.6915 -485.6915 -0.033991245 -0.10646544 0.062565503 -0.058073795 -485.6915 0 1438500 -485.6915 -485.6915 0.04216193 0.19271006 -0.041752114 -0.024472157 -485.6915 0 1438600 -485.6915 -485.6915 0.00056217886 -0.0011798513 0.0003950342 0.0024713537 -485.6915 0 1438700 -485.6915 -485.6915 0.0012159734 -0.0014597079 0.0018756095 0.0032320186 -485.6915 0 1438800 -485.6915 -485.6915 0.00018888492 7.6681892e-05 0.00032071187 0.00016926102 -485.6915 0 1438900 -485.6915 -485.6915 -2.2072724e-08 4.3576888e-08 -6.193569e-09 -1.0360149e-07 -485.6915 0 1438934 -485.6915 -485.6915 -1.539144e-09 -1.2451518e-09 -1.8505973e-09 -1.5216829e-09 -485.6915 0 Loop time of 17.8673 on 1 procs for 876 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 = -485.69085137 -485.691500134 -485.691500134 Force two-norm initial, final = 0.579869 3.61693e-12 Force max component initial, final = 0.434717 1.47169e-12 Final line search alpha, max atom move = 1 1.47169e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.001 | 16.001 | 16.001 | 0.0 | 89.55 Neigh | 0.31912 | 0.31912 | 0.31912 | 0.0 | 1.79 Comm | 0.51321 | 0.51321 | 0.51321 | 0.0 | 2.87 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.01 Other | | 1.032 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1438934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438934 -485.76441 -485.76441 -141.37372 586.82269 -298.03602 -712.90782 -485.76441 0 1439000 -485.76555 -485.76555 31.951697 7.0730745 35.725896 53.05612 -485.76555 0 1439100 -485.76558 -485.76558 -4.1987406 -7.2410051 -2.6371756 -2.7180411 -485.76558 0 1439200 -485.76558 -485.76558 -2.3230289 -3.5248512 -0.21284619 -3.2313893 -485.76558 0 1439300 -485.76558 -485.76558 2.7262827 3.113419 1.9700448 3.0953843 -485.76558 0 1439400 -485.76558 -485.76558 0.046686737 0.10597452 0.097948867 -0.063863178 -485.76558 0 1439500 -485.76558 -485.76558 -0.020280591 -0.018768253 -0.02067758 -0.021395941 -485.76558 0 1439600 -485.76558 -485.76558 0.0023087188 0.00014546318 0.0016554365 0.0051252566 -485.76558 0 1439672 -485.76558 -485.76558 -5.620635e-06 -0.00022646271 0.00023015502 -2.0554213e-05 -485.76558 0 Loop time of 15.0546 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.764408022 -485.765580504 -485.765580504 Force two-norm initial, final = 0.795904 2.58608e-07 Force max component initial, final = 0.566899 1.83022e-07 Final line search alpha, max atom move = 1 1.83022e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.79 | 12.79 | 12.79 | 0.0 | 84.96 Neigh | 0.86201 | 0.86201 | 0.86201 | 0.0 | 5.73 Comm | 0.38666 | 0.38666 | 0.38666 | 0.0 | 2.57 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 1.014 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 104 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 : 1439672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439672 -485.85316 -485.85316 -172.51029 709.69428 -372.12217 -855.10297 -485.85316 0 1439700 -485.85467 -485.85467 15.667509 9.3595456 124.17999 -86.537006 -485.85467 0 1439800 -485.85485 -485.85485 -2.3253558 -3.0048748 -2.0943709 -1.8768216 -485.85485 0 1439900 -485.85486 -485.85486 -1.0244908 -5.6998155 2.6005479 0.025795047 -485.85486 0 1440000 -485.85486 -485.85486 0.37733518 0.44428435 1.4690829 -0.78136173 -485.85486 0 1440100 -485.85486 -485.85486 0.013251051 0.029151718 0.0048776145 0.0057238199 -485.85486 0 1440182 -485.85486 -485.85486 0.00082089057 0.00053187426 0.00087531707 0.0010554804 -485.85486 0 Loop time of 10.1892 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.85315676 -485.854857007 -485.854857007 Force two-norm initial, final = 0.960568 1.28581e-06 Force max component initial, final = 0.67991 8.39323e-07 Final line search alpha, max atom move = 1 8.39323e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9536 | 8.9536 | 8.9536 | 0.0 | 87.87 Neigh | 0.32285 | 0.32285 | 0.32285 | 0.0 | 3.17 Comm | 0.19133 | 0.19133 | 0.19133 | 0.0 | 1.88 Output | 0.037023 | 0.037023 | 0.037023 | 0.0 | 0.36 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.01 Other | | 0.6832 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440182 -485.95001 -485.95001 -236.68251 762.33227 -485.72955 -986.65026 -485.95001 0 1440200 -485.95187 -485.95187 223.9292 318.426 131.66691 221.69469 -485.95187 0 1440300 -485.95214 -485.95214 -5.3569623 -4.3950518 -0.43647796 -11.239357 -485.95214 0 1440400 -485.95215 -485.95215 0.68134045 0.10558126 -0.36803874 2.3064788 -485.95215 0 1440500 -485.95215 -485.95215 0.33109063 0.29028864 0.46244001 0.24054323 -485.95215 0 1440600 -485.95215 -485.95215 0.09988329 0.0094780113 0.16835594 0.12181592 -485.95215 0 1440639 -485.95215 -485.95215 -0.009714079 -0.0066555124 -0.0066801803 -0.015806544 -485.95215 0 Loop time of 9.35895 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.950007665 -485.952150745 -485.952150745 Force two-norm initial, final = 1.09407 2.38202e-05 Force max component initial, final = 0.78442 1.25681e-05 Final line search alpha, max atom move = 1 1.25681e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9202 | 7.9202 | 7.9202 | 0.0 | 84.63 Neigh | 0.56748 | 0.56748 | 0.56748 | 0.0 | 6.06 Comm | 0.23387 | 0.23387 | 0.23387 | 0.0 | 2.50 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.6362 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1440639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440639 -486.04608 -486.04608 -200.40903 855.21559 -535.49669 -920.94598 -486.04608 0 1440700 -486.04805 -486.04805 -61.375864 0.12457602 21.171568 -205.42374 -486.04805 0 1440800 -486.04814 -486.04814 3.2409235 -9.6766699 13.726595 5.6728459 -486.04814 0 1440900 -486.04814 -486.04814 -0.30186859 0.64818227 -0.81452114 -0.73926689 -486.04814 0 1441000 -486.04814 -486.04814 0.32332579 0.39650704 0.26860507 0.30486527 -486.04814 0 1441100 -486.04814 -486.04814 0.048567888 0.18285778 -0.20031686 0.16316274 -486.04814 0 1441200 -486.04814 -486.04814 0.00078775789 -0.00044736663 0.00056286134 0.002247779 -486.04814 0 1441300 -486.04814 -486.04814 1.9699209e-07 1.7308583e-06 3.2220988e-07 -1.462092e-06 -486.04814 0 1441400 -486.04814 -486.04814 -2.4687889e-07 3.1782726e-07 3.3173775e-07 -1.3902017e-06 -486.04814 0 1441500 -486.04814 -486.04814 -9.3420452e-10 2.4284177e-09 4.2785175e-11 -5.2738164e-09 -486.04814 0 1441507 -486.04814 -486.04814 5.3712602e-09 8.3378056e-09 3.1726199e-09 4.603355e-09 -486.04814 0 Loop time of 17.3106 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 = -486.046079833 -486.048138909 -486.048138909 Force two-norm initial, final = 1.1144 8.62339e-12 Force max component initial, final = 0.732078 6.62485e-12 Final line search alpha, max atom move = 1 6.62485e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 89.13 Neigh | 0.48588 | 0.48588 | 0.48588 | 0.0 | 2.81 Comm | 0.52405 | 0.52405 | 0.52405 | 0.0 | 3.03 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.01 Other | | 0.8693 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1441507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441507 -486.13035 -486.13035 -195.30442 828.66621 -561.81054 -852.76894 -486.13035 0 1441600 -486.13203 -486.13203 -14.215909 -2.8021207 11.196633 -51.042238 -486.13203 0 1441700 -486.13204 -486.13204 -2.3268058 -3.5155184 -3.8190642 0.35416522 -486.13204 0 1441800 -486.13205 -486.13205 -2.195367 -0.36147215 -1.7695682 -4.4550605 -486.13205 0 1441900 -486.13205 -486.13205 -0.0069668052 -0.0070452215 0.019438537 -0.033293732 -486.13205 0 1441953 -486.13205 -486.13205 0.0041944559 0.0032563678 0.0061086452 0.0032183547 -486.13205 0 Loop time of 9.12988 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.130348483 -486.132045225 -486.132045225 Force two-norm initial, final = 1.06822 6.43494e-06 Force max component initial, final = 0.677801 4.85587e-06 Final line search alpha, max atom move = 1 4.85587e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7951 | 7.7951 | 7.7951 | 0.0 | 85.38 Neigh | 0.5618 | 0.5618 | 0.5618 | 0.0 | 6.15 Comm | 0.27791 | 0.27791 | 0.27791 | 0.0 | 3.04 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.4939 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1441953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441953 -486.19077 -486.19077 -136.94107 776.63963 -586.22312 -601.23974 -486.19077 0 1442000 -486.1917 -486.1917 -19.713372 -51.518578 7.187849 -14.809387 -486.1917 0 1442100 -486.19173 -486.19173 -2.6825683 1.4254817 -6.6031477 -2.8700389 -486.19173 0 1442200 -486.19173 -486.19173 0.011104158 0.023125792 -0.0063459346 0.016532617 -486.19173 0 1442300 -486.19173 -486.19173 0.00043741664 0.00023948318 0.0017429947 -0.00067022798 -486.19173 0 1442400 -486.19173 -486.19173 -6.7295734e-06 -6.2664967e-06 -6.8987278e-06 -7.0234957e-06 -486.19173 0 1442500 -486.19173 -486.19173 1.9896873e-08 1.4220791e-08 4.4060563e-08 1.4092661e-09 -486.19173 0 1442532 -486.19173 -486.19173 -3.6106931e-09 -3.5636655e-09 -2.2222489e-11 -7.2461912e-09 -486.19173 0 Loop time of 11.6607 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.190770077 -486.191729754 -486.191729754 Force two-norm initial, final = 0.922881 1.03724e-11 Force max component initial, final = 0.617219 5.75924e-12 Final line search alpha, max atom move = 1 5.75924e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9344 | 9.9344 | 9.9344 | 0.0 | 85.20 Neigh | 0.4211 | 0.4211 | 0.4211 | 0.0 | 3.61 Comm | 0.4101 | 0.4101 | 0.4101 | 0.0 | 3.52 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.18 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.01 Other | | 0.8733 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1442532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442532 -486.21582 -486.21582 -52.425107 658.32633 -572.1944 -243.40725 -486.21582 0 1442600 -486.21611 -486.21611 -6.1353363 -6.299284 -10.649647 -1.4570782 -486.21611 0 1442700 -486.21611 -486.21611 0.12230257 4.4169628 -1.3080452 -2.7420099 -486.21611 0 1442800 -486.21611 -486.21611 0.46531904 1.7263428 0.43396156 -0.76434726 -486.21611 0 1442900 -486.21611 -486.21611 0.034993223 -0.083703859 -0.12474701 0.31343054 -486.21611 0 1443000 -486.21611 -486.21611 0.011485431 0.014006914 0.0059013116 0.014548068 -486.21611 0 1443026 -486.21611 -486.21611 0.12970787 0.064089109 0.17401942 0.15101507 -486.21611 0 Loop time of 9.80064 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.215821897 -486.216112383 -486.216112383 Force two-norm initial, final = 0.723244 0.000209151 Force max component initial, final = 0.52315 0.000138317 Final line search alpha, max atom move = 1 0.000138317 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7634 | 8.7634 | 8.7634 | 0.0 | 89.42 Neigh | 0.2413 | 0.2413 | 0.2413 | 0.0 | 2.46 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 2.05 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.021477 | 0.021477 | 0.021477 | 0.0 | 0.22 Other | | 0.5732 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1443026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443026 -486.19669 -486.19669 45.438016 498.10645 -529.50563 167.71323 -486.19669 0 1443100 -486.19688 -486.19688 8.9911752 15.768971 8.7928168 2.4117379 -486.19688 0 1443200 -486.19688 -486.19688 0.60873516 -1.9685794 1.0484135 2.7463714 -486.19688 0 1443300 -486.19688 -486.19688 -0.068101895 -1.0908341 0.56729496 0.31923347 -486.19688 0 1443400 -486.19688 -486.19688 0.0093769562 0.042160133 0.033261289 -0.047290554 -486.19688 0 1443500 -486.19688 -486.19688 0.029509241 0.028509977 0.035632403 0.024385344 -486.19688 0 1443600 -486.19688 -486.19688 0.0078433511 0.022313489 0.0036511309 -0.002434567 -486.19688 0 1443616 -486.19688 -486.19688 0.0018617822 0.018376914 0.0039904973 -0.016782065 -486.19688 0 Loop time of 11.4775 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.196691989 -486.196878984 -486.196878984 Force two-norm initial, final = 0.59595 2.03803e-05 Force max component initial, final = 0.420768 1.46006e-05 Final line search alpha, max atom move = 1 1.46006e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 90.66 Neigh | 0.14301 | 0.14301 | 0.14301 | 0.0 | 1.25 Comm | 0.35811 | 0.35811 | 0.35811 | 0.0 | 3.12 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.038075 | 0.038075 | 0.038075 | 0.0 | 0.33 Other | | 0.5328 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1443616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443616 -486.12928 -486.12928 140.0992 255.88424 -477.79801 642.21136 -486.12928 0 1443700 -486.13029 -486.13029 -2.8170209 -4.4241856 -5.5731378 1.5462605 -486.13029 0 1443800 -486.13029 -486.13029 0.41256848 2.5687508 -1.1794554 -0.15158999 -486.13029 0 1443900 -486.1303 -486.1303 0.28320382 0.1898632 0.080821925 0.57892635 -486.1303 0 1444000 -486.1303 -486.1303 -0.017948485 -0.02480569 -0.023139554 -0.0059002109 -486.1303 0 1444100 -486.1303 -486.1303 -1.0654989e-05 0.00025112094 -0.00022423851 -5.8847401e-05 -486.1303 0 1444183 -486.1303 -486.1303 1.4607924e-07 1.23009e-06 -7.4198716e-07 -4.986513e-08 -486.1303 0 Loop time of 11.0997 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.129275913 -486.13029508 -486.13029508 Force two-norm initial, final = 0.692077 1.37622e-09 Force max component initial, final = 0.510342 9.7751e-10 Final line search alpha, max atom move = 1 9.7751e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9351 | 9.9351 | 9.9351 | 0.0 | 89.51 Neigh | 0.31157 | 0.31157 | 0.31157 | 0.0 | 2.81 Comm | 0.23853 | 0.23853 | 0.23853 | 0.0 | 2.15 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.01 Other | | 0.6131 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1444183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444183 -486.01571 -486.01571 240.6992 33.243254 -416.0715 1104.9258 -486.01571 0 1444200 -486.018 -486.018 -16.491989 -50.866092 -176.16252 177.55264 -486.018 0 1444300 -486.01842 -486.01842 -13.300206 -19.486421 -33.447074 13.032876 -486.01842 0 1444400 -486.01843 -486.01843 2.5849965 2.9415184 1.760956 3.0525152 -486.01843 0 1444500 -486.01843 -486.01843 0.33711626 0.54526244 0.53733518 -0.071248847 -486.01843 0 1444600 -486.01843 -486.01843 -0.17952478 -0.26152379 0.040394998 -0.31744555 -486.01843 0 1444700 -486.01843 -486.01843 0.019604947 0.024084979 0.029967235 0.0047626266 -486.01843 0 1444800 -486.01843 -486.01843 0.00034239993 0.00056927744 0.0006388665 -0.00018094416 -486.01843 0 1444900 -486.01843 -486.01843 6.7143167e-05 7.1688235e-05 6.2299416e-05 6.7441851e-05 -486.01843 0 1444913 -486.01843 -486.01843 -3.4860872e-05 -3.9009345e-05 -3.0828541e-05 -3.4744729e-05 -486.01843 0 Loop time of 14.6398 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.015706246 -486.018431736 -486.018431736 Force two-norm initial, final = 0.987318 1.00679e-07 Force max component initial, final = 0.878119 3.10071e-08 Final line search alpha, max atom move = 1 3.10071e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 87.96 Neigh | 0.56756 | 0.56756 | 0.56756 | 0.0 | 3.88 Comm | 0.23582 | 0.23582 | 0.23582 | 0.0 | 1.61 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.01 Other | | 0.9566 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1444913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444913 -485.86373 -485.86373 336.06375 -207.07465 -321.59747 1536.8634 -485.86373 0 1445000 -485.86864 -485.86864 29.760155 20.244339 36.955679 32.080446 -485.86864 0 1445100 -485.86867 -485.86867 0.37698541 -3.2333511 0.89630977 3.4679975 -485.86867 0 1445200 -485.86867 -485.86867 -1.1433992 -0.56914021 -0.25960933 -2.6014481 -485.86867 0 1445300 -485.86867 -485.86867 0.089219248 -0.29277344 0.045424028 0.51500716 -485.86867 0 1445400 -485.86867 -485.86867 0.1024637 0.12744824 0.054367782 0.12557509 -485.86867 0 1445500 -485.86867 -485.86867 0.0047353798 0.0032076587 0.0058525857 0.0051458951 -485.86867 0 1445600 -485.86867 -485.86867 0.00010310986 0.00014207091 7.8067808e-05 8.9190852e-05 -485.86867 0 1445700 -485.86867 -485.86867 6.0786609e-09 3.629082e-08 -2.6813546e-08 8.7587085e-09 -485.86867 0 1445800 -485.86867 -485.86867 1.9350825e-08 -1.8668627e-09 3.9207987e-08 2.0711352e-08 -485.86867 0 1445848 -485.86867 -485.86867 -3.3125195e-09 -8.5397767e-11 -3.0981301e-09 -6.7540306e-09 -485.86867 0 Loop time of 18.8716 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.863728814 -485.868674708 -485.868674708 Force two-norm initial, final = 1.32551 7.46011e-12 Force max component initial, final = 1.22157 5.36743e-12 Final line search alpha, max atom move = 1 5.36743e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.688 | 16.688 | 16.688 | 0.0 | 88.43 Neigh | 0.74551 | 0.74551 | 0.74551 | 0.0 | 3.95 Comm | 0.40675 | 0.40675 | 0.40675 | 0.0 | 2.16 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.11 Modify | 0.022543 | 0.022543 | 0.022543 | 0.0 | 0.12 Other | | 0.9875 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 106 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 : 1445848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445848 -485.68427 -485.68427 404.27982 -404.53199 -256.53212 1873.9036 -485.68427 0 1445900 -485.691 -485.691 -76.627654 -138.32096 -61.672853 -29.889144 -485.691 0 1446000 -485.69127 -485.69127 -11.428588 -7.44183 -16.14263 -10.701303 -485.69127 0 1446100 -485.69127 -485.69127 4.745573 4.9372901 4.7211425 4.5782863 -485.69127 0 1446200 -485.69128 -485.69128 0.98355703 1.3649318 1.9191059 -0.33336666 -485.69128 0 1446300 -485.69128 -485.69128 0.19932002 0.10940667 0.3047642 0.18378918 -485.69128 0 1446400 -485.69128 -485.69128 0.0017811311 0.0049652247 0.00076999208 -0.00039182361 -485.69128 0 1446500 -485.69128 -485.69128 0.00023700389 0.00043889246 0.0005517991 -0.00027967989 -485.69128 0 1446600 -485.69128 -485.69128 -1.4624805e-06 -2.7109843e-06 3.3463737e-06 -5.022831e-06 -485.69128 0 1446700 -485.69128 -485.69128 -3.3798831e-08 -7.2594949e-08 -6.8294947e-08 3.9493403e-08 -485.69128 0 1446721 -485.69128 -485.69128 -6.2773417e-09 1.3178149e-09 -3.5987e-09 -1.655114e-08 -485.69128 0 Loop time of 17.7061 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.684273893 -485.691275954 -485.691275954 Force two-norm initial, final = 1.61578 1.62482e-11 Force max component initial, final = 1.48976 1.31555e-11 Final line search alpha, max atom move = 1 1.31555e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 86.86 Neigh | 0.94027 | 0.94027 | 0.94027 | 0.0 | 5.31 Comm | 0.3452 | 0.3452 | 0.3452 | 0.0 | 1.95 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.01 Other | | 1.039 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 108 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 : 1446721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446721 -485.48995 -485.48995 431.12098 -560.66562 -192.92193 2046.9505 -485.48995 0 1446800 -485.49807 -485.49807 17.143414 30.184721 -0.1342746 21.379797 -485.49807 0 1446900 -485.49818 -485.49818 2.1126569 -0.10950819 5.1649118 1.282567 -485.49818 0 1447000 -485.49818 -485.49818 -1.1732994 0.77843545 0.50475491 -4.8030886 -485.49818 0 1447100 -485.49818 -485.49818 -0.5509358 -0.0061717644 -1.6898725 0.043236825 -485.49818 0 1447175 -485.49818 -485.49818 0.0057200326 0.0057490409 0.00050080161 0.010910255 -485.49818 0 Loop time of 9.38659 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.489951841 -485.498177632 -485.498177632 Force two-norm initial, final = 1.77964 1.69759e-05 Force max component initial, final = 1.62772 8.67398e-06 Final line search alpha, max atom move = 1 8.67398e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0077 | 8.0077 | 8.0077 | 0.0 | 85.31 Neigh | 0.67446 | 0.67446 | 0.67446 | 0.0 | 7.19 Comm | 0.25987 | 0.25987 | 0.25987 | 0.0 | 2.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.23 Other | | 0.4229 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1447175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447175 -485.29243 -485.29243 436.61343 -678.4884 -134.19054 2122.5192 -485.29243 0 1447200 -485.30023 -485.30023 -86.432203 -37.682483 32.787486 -254.40161 -485.30023 0 1447300 -485.30101 -485.30101 4.9049184 5.2820468 3.1480654 6.284643 -485.30101 0 1447400 -485.30101 -485.30101 -0.46170376 -0.53966017 -0.45947456 -0.38597655 -485.30101 0 1447500 -485.30101 -485.30101 -0.38929356 -1.4110762 -0.061184856 0.30438036 -485.30101 0 1447600 -485.30101 -485.30101 0.0029375108 0.0035233891 0.0017087317 0.0035804115 -485.30101 0 1447700 -485.30101 -485.30101 0.00012796099 -0.00011421985 -5.2452705e-06 0.00050334809 -485.30101 0 1447800 -485.30101 -485.30101 6.2723561e-06 6.48877e-06 1.0042646e-05 2.2856525e-06 -485.30101 0 1447900 -485.30101 -485.30101 3.707036e-08 3.9263116e-07 -2.1648167e-07 -6.4938411e-08 -485.30101 0 1448000 -485.30101 -485.30101 4.0368358e-09 7.4905155e-10 9.4285334e-09 1.9329226e-09 -485.30101 0 1448100 -485.30101 -485.30101 -6.4119155e-09 -6.9721762e-09 -1.0219796e-09 -1.1241591e-08 -485.30101 0 1448120 -485.30101 -485.30101 5.0429229e-10 8.1476979e-09 -1.5660883e-09 -5.0687327e-09 -485.30101 0 Loop time of 18.7336 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.292428595 -485.301010307 -485.301010307 Force two-norm initial, final = 1.86111 8.36534e-12 Force max component initial, final = 1.68827 6.48422e-12 Final line search alpha, max atom move = 1 6.48422e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.267 | 16.267 | 16.267 | 0.0 | 86.83 Neigh | 0.76186 | 0.76186 | 0.76186 | 0.0 | 4.07 Comm | 0.62851 | 0.62851 | 0.62851 | 0.0 | 3.35 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.12 Other | | 1.053 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1448120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448120 -485.10184 -485.10184 435.1546 -723.86571 -77.072786 2106.4023 -485.10184 0 1448200 -485.10983 -485.10983 -39.840985 -25.709771 19.756962 -113.57015 -485.10983 0 1448300 -485.10996 -485.10996 -0.19237882 0.54809789 0.20253385 -1.3277682 -485.10996 0 1448400 -485.10996 -485.10996 1.031664 1.5058069 0.69727164 0.89191358 -485.10996 0 1448500 -485.10996 -485.10996 -0.055649699 -0.39121742 0.49277079 -0.26850246 -485.10996 0 1448600 -485.10996 -485.10996 -0.054853255 -0.080301309 -0.031921637 -0.05233682 -485.10996 0 1448700 -485.10996 -485.10996 -0.0029583221 -0.0031673062 -0.0031339179 -0.0025737423 -485.10996 0 1448800 -485.10996 -485.10996 -7.5038781e-05 -0.00016128325 6.83811e-07 -6.45169e-05 -485.10996 0 1448900 -485.10996 -485.10996 3.260943e-09 -2.9942611e-08 3.8537908e-08 1.1875324e-09 -485.10996 0 1449000 -485.10996 -485.10996 1.6594765e-08 1.8671579e-08 2.0386367e-08 1.0726349e-08 -485.10996 0 1449033 -485.10996 -485.10996 1.4202281e-09 1.9784822e-09 5.2995443e-10 1.7522476e-09 -485.10996 0 Loop time of 18.067 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.101836045 -485.109964841 -485.109964841 Force two-norm initial, final = 1.85437 3.2531e-12 Force max component initial, final = 1.67592 1.57499e-12 Final line search alpha, max atom move = 1 1.57499e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 87.28 Neigh | 0.51068 | 0.51068 | 0.51068 | 0.0 | 2.83 Comm | 0.51499 | 0.51499 | 0.51499 | 0.0 | 2.85 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.01 Other | | 1.27 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 72 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 : 1449033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449033 -484.92656 -484.92656 392.42769 -715.23874 -56.427493 1948.9493 -484.92656 0 1449100 -484.93343 -484.93343 -57.368067 -108.08983 1.5934314 -65.607804 -484.93343 0 1449200 -484.9335 -484.9335 0.16763048 -0.035225749 -0.2869361 0.8250533 -484.9335 0 1449300 -484.9335 -484.9335 -1.5142146 -2.5691625 -0.85600381 -1.1174775 -484.9335 0 1449400 -484.9335 -484.9335 -0.72291946 -0.0080684567 -1.4546317 -0.7060582 -484.9335 0 1449500 -484.9335 -484.9335 -0.043166626 -0.058312717 -0.02973384 -0.041453321 -484.9335 0 1449600 -484.9335 -484.9335 0.00046917199 -0.0066397737 0.043375268 -0.035327978 -484.9335 0 1449631 -484.9335 -484.9335 0.011240372 0.018652041 -0.0038022905 0.018871364 -484.9335 0 Loop time of 12.0292 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.92655854 -484.93350354 -484.93350354 Force two-norm initial, final = 1.72745 2.17218e-05 Force max component initial, final = 1.55109 1.50167e-05 Final line search alpha, max atom move = 1 1.50167e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 87.42 Neigh | 0.42489 | 0.42489 | 0.42489 | 0.0 | 3.53 Comm | 0.35562 | 0.35562 | 0.35562 | 0.0 | 2.96 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.7311 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1449631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449631 -484.77231 -484.77231 351.31658 -649.57186 -33.405505 1736.9271 -484.77231 0 1449700 -484.77763 -484.77763 -32.739178 -15.982539 -27.556459 -54.678537 -484.77763 0 1449800 -484.77771 -484.77771 -0.16487556 0.022056799 0.0029864273 -0.5196699 -484.77771 0 1449900 -484.77771 -484.77771 0.076866947 -0.24605307 0.099675513 0.3769784 -484.77771 0 1450000 -484.77771 -484.77771 0.062097249 0.04822074 0.058269928 0.079801081 -484.77771 0 1450083 -484.77771 -484.77771 -0.00044825178 0.0064227753 -0.00010425341 -0.0076632773 -484.77771 0 Loop time of 9.10807 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.772313275 -484.777709056 -484.777709056 Force two-norm initial, final = 1.5418 8.26558e-06 Force max component initial, final = 1.38273 6.09984e-06 Final line search alpha, max atom move = 1 6.09984e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9536 | 7.9536 | 7.9536 | 0.0 | 87.32 Neigh | 0.30211 | 0.30211 | 0.30211 | 0.0 | 3.32 Comm | 0.23278 | 0.23278 | 0.23278 | 0.0 | 2.56 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.021456 | 0.021456 | 0.021456 | 0.0 | 0.24 Other | | 0.598 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1450083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450083 -484.64294 -484.64294 296.49246 -560.90445 -17.451696 1467.8335 -484.64294 0 1450100 -484.64616 -484.64616 -130.11723 -360.38631 -189.04954 159.08417 -484.64616 0 1450200 -484.64674 -484.64674 -4.9511188 -4.7634728 -5.6581034 -4.4317804 -484.64674 0 1450300 -484.64675 -484.64675 2.0124437 1.8098954 2.0940397 2.1333962 -484.64675 0 1450400 -484.64675 -484.64675 -0.23452272 -0.51542416 1.5756458 -1.7637898 -484.64675 0 1450500 -484.64675 -484.64675 0.041970066 0.026101474 -0.10375091 0.20355963 -484.64675 0 1450600 -484.64675 -484.64675 0.0011891885 0.001576961 0.00086910517 0.0011214992 -484.64675 0 1450700 -484.64675 -484.64675 6.9112728e-05 0.00010192335 0.00013439089 -2.8976054e-05 -484.64675 0 1450800 -484.64675 -484.64675 -1.4641622e-08 4.2875465e-07 -1.6106269e-07 -3.1161683e-07 -484.64675 0 1450900 -484.64675 -484.64675 2.9523668e-08 -9.7232589e-08 1.7870636e-07 7.0972323e-09 -484.64675 0 1451000 -484.64675 -484.64675 2.1061152e-08 6.8795401e-09 3.2713174e-08 2.3590742e-08 -484.64675 0 1451017 -484.64675 -484.64675 1.8976738e-09 3.3643555e-09 1.2867713e-09 1.0418947e-09 -484.64675 0 Loop time of 18.4989 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.642937056 -484.646746474 -484.646746474 Force two-norm initial, final = 1.30555 5.62297e-12 Force max component initial, final = 1.1688 2.67994e-12 Final line search alpha, max atom move = 1 2.67994e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.482 | 16.482 | 16.482 | 0.0 | 89.10 Neigh | 0.58004 | 0.58004 | 0.58004 | 0.0 | 3.14 Comm | 0.43596 | 0.43596 | 0.43596 | 0.0 | 2.36 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.01 Other | | 0.9987 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1451017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451017 -484.54156 -484.54156 233.18431 -443.12922 -12.909113 1155.5913 -484.54156 0 1451100 -484.54389 -484.54389 0.68792779 -9.2380058 16.217574 -4.9157849 -484.54389 0 1451200 -484.5439 -484.5439 5.7557593 16.614096 -4.7889236 5.442106 -484.5439 0 1451300 -484.54391 -484.54391 0.52976603 0.52483688 -0.98632785 2.0507891 -484.54391 0 1451400 -484.54391 -484.54391 0.9403746 0.66167411 0.8134085 1.3460412 -484.54391 0 1451500 -484.54391 -484.54391 0.016680654 0.14412194 0.24405458 -0.33813456 -484.54391 0 1451600 -484.54391 -484.54391 0.00026079316 -1.4347392e-05 0.00011154408 0.00068518277 -484.54391 0 1451700 -484.54391 -484.54391 -6.1212218e-05 -4.59568e-05 -3.1073877e-05 -0.00010660598 -484.54391 0 1451800 -484.54391 -484.54391 -2.047394e-08 -5.5016625e-08 2.0715259e-08 -2.7120455e-08 -484.54391 0 1451819 -484.54391 -484.54391 -1.6908749e-09 1.4960112e-08 -1.7285081e-08 -2.7476558e-09 -484.54391 0 Loop time of 15.9862 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.541556161 -484.543906204 -484.543906204 Force two-norm initial, final = 1.02805 2.31923e-11 Force max component initial, final = 0.920363 1.37682e-11 Final line search alpha, max atom move = 1 1.37682e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.851 | 13.851 | 13.851 | 0.0 | 86.64 Neigh | 0.67737 | 0.67737 | 0.67737 | 0.0 | 4.24 Comm | 0.4613 | 0.4613 | 0.4613 | 0.0 | 2.89 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.14 Other | | 0.9741 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1451819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451819 -484.47023 -484.47023 156.10555 -335.30724 -9.5017071 813.12561 -484.47023 0 1451900 -484.47138 -484.47138 22.33082 -0.28483763 25.347587 41.929711 -484.47138 0 1452000 -484.4714 -484.4714 -1.4581163 -5.4150221 0.45616449 0.58450865 -484.4714 0 1452100 -484.4714 -484.4714 -0.48691541 -1.1773629 -0.62520326 0.34181992 -484.4714 0 1452200 -484.4714 -484.4714 0.094985373 0.035268524 0.10907206 0.14061554 -484.4714 0 1452300 -484.4714 -484.4714 0.006906283 -0.009859017 0.021787674 0.0087901922 -484.4714 0 1452400 -484.4714 -484.4714 5.5254564e-06 3.7274205e-05 -1.7887454e-05 -2.8103816e-06 -484.4714 0 1452500 -484.4714 -484.4714 7.0715403e-07 -7.6720638e-06 1.7459247e-06 8.0476012e-06 -484.4714 0 1452600 -484.4714 -484.4714 6.1356401e-08 4.3568628e-08 1.5996793e-07 -1.9467355e-08 -484.4714 0 1452656 -484.4714 -484.4714 3.9334458e-10 8.4707941e-09 6.4493345e-09 -1.3740095e-08 -484.4714 0 Loop time of 16.4516 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 = -484.470225208 -484.471400208 -484.471400208 Force two-norm initial, final = 0.730117 1.86854e-11 Force max component initial, final = 0.647718 1.09445e-11 Final line search alpha, max atom move = 1 1.09445e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 87.73 Neigh | 0.36804 | 0.36804 | 0.36804 | 0.0 | 2.24 Comm | 0.47465 | 0.47465 | 0.47465 | 0.0 | 2.89 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.14 Other | | 1.153 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1452656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452656 -484.43035 -484.43035 99.542233 -166.20593 -6.8267399 471.65937 -484.43035 0 1452700 -484.43073 -484.43073 6.0552199 8.3404877 7.5609739 2.2641981 -484.43073 0 1452800 -484.43074 -484.43074 3.2148348 1.1865002 1.8946134 6.563391 -484.43074 0 1452900 -484.43074 -484.43074 0.1005995 -1.243678 -0.67294041 2.2184169 -484.43074 0 1453000 -484.43074 -484.43074 0.3321049 -0.39725135 0.95954476 0.4340213 -484.43074 0 1453100 -484.43074 -484.43074 0.0029077234 0.0048411801 0.002452796 0.0014291941 -484.43074 0 1453200 -484.43074 -484.43074 -0.0018835188 -0.0018409246 -0.0027250582 -0.0010845735 -484.43074 0 1453300 -484.43074 -484.43074 5.4843892e-06 1.383226e-06 6.1175869e-06 8.9523549e-06 -484.43074 0 1453400 -484.43074 -484.43074 -9.7515091e-08 -2.1199081e-08 1.7280507e-07 -4.4415126e-07 -484.43074 0 1453445 -484.43074 -484.43074 1.1315986e-08 -2.3538311e-08 6.9135747e-08 -1.1649478e-08 -484.43074 0 Loop time of 15.8904 on 1 procs for 789 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 = -484.430353365 -484.430742497 -484.430742497 Force two-norm initial, final = 0.415493 6.89916e-11 Force max component initial, final = 0.375758 5.50816e-11 Final line search alpha, max atom move = 1 5.50816e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.194 | 14.194 | 14.194 | 0.0 | 89.33 Neigh | 0.39043 | 0.39043 | 0.39043 | 0.0 | 2.46 Comm | 0.24622 | 0.24622 | 0.24622 | 0.0 | 1.55 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.14 Other | | 1.037 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1453445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453445 -484.42232 -484.42232 30.700049 -27.037453 10.839577 108.29802 -484.42232 0 1453500 -484.42236 -484.42236 -1.3237661 -2.1997235 -1.8282155 0.056640683 -484.42236 0 1453600 -484.42236 -484.42236 -0.76390454 -0.69071362 -0.607928 -0.993072 -484.42236 0 1453700 -484.42236 -484.42236 -0.099906165 -0.051266757 -0.17124009 -0.077211644 -484.42236 0 1453800 -484.42236 -484.42236 -0.0015831546 -0.011161286 -0.0040178402 0.010429663 -484.42236 0 1453900 -484.42236 -484.42236 -2.0750024e-05 -1.9876962e-05 -2.3581609e-05 -1.8791501e-05 -484.42236 0 1454000 -484.42236 -484.42236 5.790565e-09 2.0454609e-09 4.4637877e-09 1.0862446e-08 -484.42236 0 1454060 -484.42236 -484.42236 -1.7539023e-09 -8.9064849e-10 -1.2823079e-09 -3.0887506e-09 -484.42236 0 Loop time of 12.4627 on 1 procs for 615 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 = -484.422321047 -484.422357391 -484.422357391 Force two-norm initial, final = 0.0959551 5.17304e-12 Force max component initial, final = 0.0862845 2.4609e-12 Final line search alpha, max atom move = 1 2.4609e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.542 | 11.542 | 11.542 | 0.0 | 92.61 Neigh | 0.054463 | 0.054463 | 0.054463 | 0.0 | 0.44 Comm | 0.27395 | 0.27395 | 0.27395 | 0.0 | 2.20 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.5904 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1454060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454060 -484.44623 -484.44623 -37.656043 121.03358 10.682437 -244.68414 -484.44623 0 1454100 -484.44636 -484.44636 1.9985851 10.705839 5.1740746 -9.8841584 -484.44636 0 1454200 -484.44636 -484.44636 -0.27171454 -2.165907 0.36488629 0.98587706 -484.44636 0 1454300 -484.44636 -484.44636 1.2677117 2.4398505 0.99188829 0.37139649 -484.44636 0 1454400 -484.44636 -484.44636 0.017952538 0.088369713 -0.11111496 0.076602865 -484.44636 0 1454405 -484.44636 -484.44636 -0.01460068 -0.016457509 -0.013944074 -0.013400456 -484.44636 0 Loop time of 7.12572 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 = -484.446227474 -484.446364531 -484.446364531 Force two-norm initial, final = 0.228555 2.68286e-05 Force max component initial, final = 0.194952 1.31117e-05 Final line search alpha, max atom move = 1 1.31117e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3865 | 6.3865 | 6.3865 | 0.0 | 89.63 Neigh | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.78 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 2.11 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.021107 | 0.021107 | 0.021107 | 0.0 | 0.30 Other | | 0.4414 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1454405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454405 -484.50151 -484.50151 -119.51619 253.50153 1.6485471 -613.69865 -484.50151 0 1454500 -484.50219 -484.50219 21.328516 20.196171 27.363583 16.425793 -484.50219 0 1454600 -484.5022 -484.5022 1.046474 1.080554 1.7605996 0.29826831 -484.5022 0 1454700 -484.5022 -484.5022 0.40113213 0.20047865 0.40951102 0.59340671 -484.5022 0 1454800 -484.5022 -484.5022 0.027084238 0.038965572 0.13343816 -0.091151022 -484.5022 0 1454900 -484.5022 -484.5022 -0.013550381 -6.3617295e-05 -0.025044864 -0.015542661 -484.5022 0 1455000 -484.5022 -484.5022 -0.00098406736 -0.0014758405 -0.0055441001 0.0040677385 -484.5022 0 1455008 -484.5022 -484.5022 -0.00033542119 -0.00021259569 -0.00090285542 0.00010918755 -484.5022 0 Loop time of 12.4464 on 1 procs for 603 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 = -484.501507061 -484.502197442 -484.502197442 Force two-norm initial, final = 0.551143 1.77811e-06 Force max component initial, final = 0.488948 7.19282e-07 Final line search alpha, max atom move = 1 7.19282e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 88.65 Neigh | 0.31868 | 0.31868 | 0.31868 | 0.0 | 2.56 Comm | 0.30494 | 0.30494 | 0.30494 | 0.0 | 2.45 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.01 Other | | 0.7876 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1455008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455008 -484.58737 -484.58737 -194.27862 362.95593 4.668989 -950.46078 -484.58737 0 1455100 -484.58899 -484.58899 -3.5409192 -3.0628576 -2.034236 -5.525664 -484.58899 0 1455200 -484.58902 -484.58902 0.76557643 3.9031153 -0.13406543 -1.4723206 -484.58902 0 1455300 -484.58902 -484.58902 0.043941522 -0.062519604 -0.035944188 0.23028836 -484.58902 0 1455400 -484.58902 -484.58902 -0.0096402178 -0.016676476 -0.025154126 0.012909948 -484.58902 0 1455500 -484.58902 -484.58902 -4.5036056e-05 -0.00018574641 -0.00035140624 0.00040204448 -484.58902 0 1455600 -484.58902 -484.58902 -6.296575e-07 -8.9382943e-07 -1.8761286e-06 8.8098547e-07 -484.58902 0 1455691 -484.58902 -484.58902 1.0671451e-08 2.1890623e-08 2.9293423e-09 7.1943865e-09 -484.58902 0 Loop time of 13.4875 on 1 procs for 683 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 = -484.587366404 -484.589016529 -484.589016529 Force two-norm initial, final = 0.844619 2.18198e-11 Force max component initial, final = 0.757185 1.74349e-11 Final line search alpha, max atom move = 1 1.74349e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.863 | 11.863 | 11.863 | 0.0 | 87.96 Neigh | 0.3952 | 0.3952 | 0.3952 | 0.0 | 2.93 Comm | 0.27921 | 0.27921 | 0.27921 | 0.0 | 2.07 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.9479 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1455691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455691 -484.70226 -484.70226 -259.88302 466.40435 8.5790123 -1254.6324 -484.70226 0 1455700 -484.70431 -484.70431 -298.11214 7.076182 -553.48962 -347.92299 -484.70431 0 1455800 -484.70514 -484.70514 15.967063 39.473035 -33.571605 41.999759 -484.70514 0 1455900 -484.70517 -484.70517 0.01001064 1.9329017 -0.3023159 -1.6005538 -484.70517 0 1456000 -484.70517 -484.70517 -0.31736462 -1.5853009 -0.037040057 0.67024705 -484.70517 0 1456100 -484.70517 -484.70517 -0.0079283072 -0.08300304 0.051945066 0.007273052 -484.70517 0 1456200 -484.70517 -484.70517 -0.00011898034 -0.00034369752 3.2427104e-05 -4.5670612e-05 -484.70517 0 1456292 -484.70517 -484.70517 -2.5631311e-05 -2.8004306e-05 -3.646451e-05 -1.2425117e-05 -484.70517 0 Loop time of 12.275 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.702255054 -484.705172167 -484.705172167 Force two-norm initial, final = 1.11165 3.90984e-08 Force max component initial, final = 0.999356 2.90412e-08 Final line search alpha, max atom move = 1 2.90412e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9705 | 9.9705 | 9.9705 | 0.0 | 81.23 Neigh | 0.80298 | 0.80298 | 0.80298 | 0.0 | 6.54 Comm | 0.40388 | 0.40388 | 0.40388 | 0.0 | 3.29 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.01 Other | | 1.096 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 99 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 : 1456292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456292 -484.84372 -484.84372 -314.33413 571.28779 14.379801 -1528.67 -484.84372 0 1456300 -484.8467 -484.8467 -31.801085 37.369443 168.93755 -301.71025 -484.8467 0 1456400 -484.8481 -484.8481 10.197068 7.6383855 1.3059623 21.646857 -484.8481 0 1456500 -484.84813 -484.84813 0.80324488 5.1003075 -3.8063451 1.1157722 -484.84813 0 1456600 -484.84813 -484.84813 -0.023439649 0.10394603 0.0519831 -0.22624808 -484.84813 0 1456700 -484.84813 -484.84813 -0.17416991 -0.22604818 0.015538397 -0.31199994 -484.84813 0 1456800 -484.84813 -484.84813 -0.0022474839 -0.0027280871 -0.0021595673 -0.0018547971 -484.84813 0 1456900 -484.84813 -484.84813 -1.3076667e-06 -1.5927372e-05 8.7330643e-06 3.2713075e-06 -484.84813 0 1457000 -484.84813 -484.84813 1.5586518e-06 2.5646233e-06 3.6326891e-06 -1.521357e-06 -484.84813 0 1457013 -484.84813 -484.84813 -1.6966226e-08 1.8825201e-07 -2.5552161e-07 1.6370914e-08 -484.84813 0 Loop time of 14.2598 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.843723537 -484.84812657 -484.84812657 Force two-norm initial, final = 1.35517 4.13625e-10 Force max component initial, final = 1.2174 2.03459e-10 Final line search alpha, max atom move = 1 2.03459e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.305 | 12.305 | 12.305 | 0.0 | 86.29 Neigh | 0.47077 | 0.47077 | 0.47077 | 0.0 | 3.30 Comm | 0.40199 | 0.40199 | 0.40199 | 0.0 | 2.82 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 1.08 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1457013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457013 -485.0083 -485.0083 -343.42004 653.78334 41.48268 -1725.5261 -485.0083 0 1457100 -485.01404 -485.01404 -20.402023 47.542557 -96.472039 -12.276587 -485.01404 0 1457200 -485.01416 -485.01416 -4.3037921 -0.88298765 -4.8342575 -7.1941312 -485.01416 0 1457300 -485.01417 -485.01417 0.16495516 -1.4470787 0.48167763 1.4602665 -485.01417 0 1457400 -485.01417 -485.01417 1.172906 1.8592553 0.68045155 0.97901118 -485.01417 0 1457500 -485.01417 -485.01417 -0.031981626 -0.027910457 -0.031936567 -0.036097855 -485.01417 0 1457550 -485.01417 -485.01417 -0.043905315 -0.050911396 -0.030111265 -0.050693285 -485.01417 0 Loop time of 10.7902 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 = -485.008302592 -485.014166141 -485.014166141 Force two-norm initial, final = 1.53418 6.59918e-05 Force max component initial, final = 1.37385 4.05159e-05 Final line search alpha, max atom move = 1 4.05159e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.356 | 9.356 | 9.356 | 0.0 | 86.71 Neigh | 0.57222 | 0.57222 | 0.57222 | 0.0 | 5.30 Comm | 0.24481 | 0.24481 | 0.24481 | 0.0 | 2.27 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.01 Other | | 0.6158 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1457550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457550 -485.19149 -485.19149 -375.09789 697.122 68.257922 -1890.6736 -485.19149 0 1457600 -485.19814 -485.19814 -61.944285 22.917765 -39.970566 -168.78005 -485.19814 0 1457700 -485.1986 -485.1986 4.6586693 -13.422921 11.801664 15.597265 -485.1986 0 1457800 -485.1986 -485.1986 2.5602795 0.18309469 4.4639587 3.0337852 -485.1986 0 1457900 -485.1986 -485.1986 0.44622934 0.88650233 -0.92026526 1.372451 -485.1986 0 1458000 -485.1986 -485.1986 0.19530821 0.73035177 -0.099887548 -0.044539605 -485.1986 0 1458100 -485.1986 -485.1986 -0.019735601 0.0081893969 0.20397712 -0.27137332 -485.1986 0 1458132 -485.1986 -485.1986 0.0084325281 0.015811577 0.02415583 -0.014669823 -485.1986 0 Loop time of 11.7221 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 = -485.191488263 -485.198601394 -485.198601394 Force two-norm initial, final = 1.6763 4.54051e-05 Force max component initial, final = 1.50493 1.92237e-05 Final line search alpha, max atom move = 1 1.92237e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.16 | 10.16 | 10.16 | 0.0 | 86.67 Neigh | 0.61386 | 0.61386 | 0.61386 | 0.0 | 5.24 Comm | 0.27755 | 0.27755 | 0.27755 | 0.0 | 2.37 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.01 Other | | 0.6695 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1458132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458132 -485.38609 -485.38609 -426.77075 620.92206 98.732051 -1999.9663 -485.38609 0 1458200 -485.3938 -485.3938 -216.30968 -147.97101 -304.72273 -196.23532 -485.3938 0 1458300 -485.39413 -485.39413 10.086198 12.509202 2.3648971 15.384494 -485.39413 0 1458400 -485.39413 -485.39413 -0.3803144 -2.4646875 1.5941548 -0.27041052 -485.39413 0 1458500 -485.39413 -485.39413 -0.055752739 -0.10179411 0.0014503156 -0.066914422 -485.39413 0 1458600 -485.39413 -485.39413 3.3363872e-05 -0.0088327352 0.0053799909 0.0035528359 -485.39413 0 1458700 -485.39413 -485.39413 1.1582493e-06 7.1752771e-06 -5.5505464e-06 1.8500173e-06 -485.39413 0 1458800 -485.39413 -485.39413 -1.2819531e-07 -3.0230671e-07 -2.1757743e-08 -6.0521489e-08 -485.39413 0 1458900 -485.39413 -485.39413 -3.8305233e-08 -7.2016759e-08 -1.2481143e-09 -4.1650827e-08 -485.39413 0 1459000 -485.39413 -485.39413 1.6410632e-09 -2.3387926e-09 -1.8260195e-09 9.0880017e-09 -485.39413 0 1459004 -485.39413 -485.39413 -6.0183498e-09 -4.7420998e-09 -6.6122699e-09 -6.7006797e-09 -485.39413 0 Loop time of 17.3337 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.386088818 -485.39412723 -485.39412723 Force two-norm initial, final = 1.74472 1.0454e-11 Force max component initial, final = 1.59149 5.33309e-12 Final line search alpha, max atom move = 1 5.33309e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.07 | 15.07 | 15.07 | 0.0 | 86.94 Neigh | 0.68342 | 0.68342 | 0.68342 | 0.0 | 3.94 Comm | 0.50149 | 0.50149 | 0.50149 | 0.0 | 2.89 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.13 Other | | 1.056 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1459004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459004 -485.58318 -485.58318 -418.12629 566.25946 145.85776 -1966.4961 -485.58318 0 1459100 -485.59117 -485.59117 39.23795 21.602113 78.060354 18.051385 -485.59117 0 1459200 -485.59127 -485.59127 -0.51027261 -1.3168362 -1.2742083 1.0602267 -485.59127 0 1459300 -485.59128 -485.59128 -0.88378716 3.1158901 -1.5953074 -4.1719443 -485.59128 0 1459400 -485.59128 -485.59128 0.0019435039 -0.036015688 0.011452319 0.030393881 -485.59128 0 1459500 -485.59128 -485.59128 0.0075673511 0.0077918529 0.0052094654 0.009700735 -485.59128 0 1459513 -485.59128 -485.59128 -0.0035459914 -0.0061586705 -0.0052695808 0.00079027724 -485.59128 0 Loop time of 10.406 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.583179327 -485.591275926 -485.591275926 Force two-norm initial, final = 1.71056 8.82276e-06 Force max component initial, final = 1.56439 4.89679e-06 Final line search alpha, max atom move = 1 4.89679e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8721 | 8.8721 | 8.8721 | 0.0 | 85.26 Neigh | 0.69857 | 0.69857 | 0.69857 | 0.0 | 6.71 Comm | 0.30564 | 0.30564 | 0.30564 | 0.0 | 2.94 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.01 Other | | 0.5284 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1459513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459513 -485.77203 -485.77203 -401.39355 455.70898 205.11313 -1865.0028 -485.77203 0 1459600 -485.7793 -485.7793 -17.313595 9.5660318 -55.202097 -6.304719 -485.7793 0 1459700 -485.77942 -485.77942 13.259418 16.549921 21.876654 1.3516801 -485.77942 0 1459800 -485.77942 -485.77942 0.66543402 -2.8318924 4.4692872 0.35890725 -485.77942 0 1459900 -485.77942 -485.77942 -0.86940315 -2.4292241 -0.080127165 -0.098858164 -485.77942 0 1460000 -485.77942 -485.77942 -0.00076180446 -0.0055500529 -0.0094730635 0.012737703 -485.77942 0 1460100 -485.77942 -485.77942 0.00065603654 -0.00075842603 -0.0043467197 0.0070732554 -485.77942 0 1460200 -485.77942 -485.77942 8.9568857e-07 -2.9412427e-06 5.4253341e-06 2.0297431e-07 -485.77942 0 1460223 -485.77942 -485.77942 -6.1706545e-07 -5.6740746e-05 5.2647417e-05 2.2421323e-06 -485.77942 0 Loop time of 14.4879 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.772032259 -485.779424125 -485.779424125 Force two-norm initial, final = 1.61092 6.22262e-08 Force max component initial, final = 1.48323 4.51041e-08 Final line search alpha, max atom move = 1 4.51041e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 82.58 Neigh | 0.96953 | 0.96953 | 0.96953 | 0.0 | 6.69 Comm | 0.42636 | 0.42636 | 0.42636 | 0.0 | 2.94 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 1.125 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460223 -485.94067 -485.94067 -337.18106 328.73065 272.28327 -1612.5571 -485.94067 0 1460300 -485.94626 -485.94626 8.2599733 -8.8182454 0.66813923 32.930026 -485.94626 0 1460400 -485.94642 -485.94642 -0.48937902 -1.0626843 0.57147354 -0.97692629 -485.94642 0 1460500 -485.94642 -485.94642 -1.9688694 -2.1030802 -3.8688793 0.065351311 -485.94642 0 1460600 -485.94642 -485.94642 0.0053455912 -0.016894569 0.026674303 0.0062570391 -485.94642 0 1460700 -485.94642 -485.94642 -0.020397175 -0.017972709 -0.020863409 -0.022355408 -485.94642 0 1460800 -485.94642 -485.94642 -8.8036768e-06 -0.00018360437 0.00011394068 4.3252662e-05 -485.94642 0 1460846 -485.94642 -485.94642 -2.5875433e-06 -5.0881354e-07 -5.2556919e-06 -1.9981245e-06 -485.94642 0 Loop time of 12.5871 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.940665375 -485.946421146 -485.946421146 Force two-norm initial, final = 1.39449 7.01767e-09 Force max component initial, final = 1.28213 4.17774e-09 Final line search alpha, max atom move = 1 4.17774e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.307 | 10.307 | 10.307 | 0.0 | 81.88 Neigh | 0.66279 | 0.66279 | 0.66279 | 0.0 | 5.27 Comm | 0.48274 | 0.48274 | 0.48274 | 0.0 | 3.84 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.01 Other | | 1.133 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1460846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460846 -486.07666 -486.07666 -294.46094 82.528947 345.27599 -1311.1878 -486.07666 0 1460900 -486.08032 -486.08032 -20.326336 48.757586 11.283531 -121.02012 -486.08032 0 1461000 -486.08045 -486.08045 -6.1910719 -11.853504 -14.631258 7.9115462 -486.08045 0 1461100 -486.08045 -486.08045 5.2087713 7.9998433 4.2657469 3.3607236 -486.08045 0 1461200 -486.08045 -486.08045 0.04010244 0.072163091 0.0065920857 0.041552142 -486.08045 0 1461300 -486.08045 -486.08045 -0.0067443653 -0.012093472 -0.0010195427 -0.0071200812 -486.08045 0 1461400 -486.08045 -486.08045 -0.00068297614 0.0011676594 -0.0031192211 -9.7366657e-05 -486.08045 0 1461500 -486.08045 -486.08045 -3.3149109e-05 -5.8040357e-05 -2.4068679e-05 -1.7338291e-05 -486.08045 0 1461600 -486.08045 -486.08045 -3.3526746e-07 2.2408178e-06 -3.4599151e-07 -2.9006287e-06 -486.08045 0 1461700 -486.08045 -486.08045 -5.0383988e-09 -4.6212795e-09 -4.9576598e-09 -5.536257e-09 -486.08045 0 1461777 -486.08045 -486.08045 8.7447524e-09 1.6808243e-08 -4.1872525e-09 1.3613267e-08 -486.08045 0 Loop time of 18.1715 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.076657297 -486.080452436 -486.080452436 Force two-norm initial, final = 1.13446 1.76532e-11 Force max component initial, final = 1.04229 1.33578e-11 Final line search alpha, max atom move = 1 1.33578e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.063 | 16.063 | 16.063 | 0.0 | 88.40 Neigh | 0.50345 | 0.50345 | 0.50345 | 0.0 | 2.77 Comm | 0.34903 | 0.34903 | 0.34903 | 0.0 | 1.92 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.12 Other | | 1.233 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1461777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461777 -486.17019 -486.17019 -200.42632 -142.36361 424.34069 -883.25603 -486.17019 0 1461800 -486.17169 -486.17169 -101.51956 -13.32673 -172.92199 -118.30996 -486.17169 0 1461900 -486.17199 -486.17199 2.7085654 -11.425291 13.481264 6.069723 -486.17199 0 1462000 -486.17199 -486.17199 -2.0257637 -1.5972956 0.31121352 -4.791209 -486.17199 0 1462100 -486.17199 -486.17199 0.53812283 0.11833677 -0.44609972 1.9421314 -486.17199 0 1462200 -486.17199 -486.17199 -0.22077089 -0.2937099 0.0054535685 -0.37405633 -486.17199 0 1462300 -486.17199 -486.17199 -0.12888253 -0.11570854 -0.059224488 -0.21171456 -486.17199 0 1462400 -486.17199 -486.17199 0.0070840748 0.022373907 0.0034435117 -0.0045651946 -486.17199 0 1462458 -486.17199 -486.17199 0.00092719114 -0.0021705812 0.0021277869 0.0028243677 -486.17199 0 Loop time of 13.3436 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 = -486.170193307 -486.171993427 -486.171993427 Force two-norm initial, final = 0.822691 3.40808e-06 Force max component initial, final = 0.701994 2.24501e-06 Final line search alpha, max atom move = 1 2.24501e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.508 | 11.508 | 11.508 | 0.0 | 86.24 Neigh | 0.46065 | 0.46065 | 0.46065 | 0.0 | 3.45 Comm | 0.43366 | 0.43366 | 0.43366 | 0.0 | 3.25 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.16 Other | | 0.9191 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1462458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462458 -486.21596 -486.21596 -101.36599 -348.24457 486.52032 -442.37373 -486.21596 0 1462500 -486.21644 -486.21644 -53.188308 -93.449766 -14.319897 -51.795262 -486.21644 0 1462600 -486.21646 -486.21646 0.54381989 2.4519498 -6.6853491 5.864859 -486.21646 0 1462700 -486.21646 -486.21646 0.010038035 0.26524131 -0.055822303 -0.1793049 -486.21646 0 1462800 -486.21646 -486.21646 -0.11610605 -0.3548821 -0.07418588 0.080749835 -486.21646 0 1462818 -486.21646 -486.21646 0.012206587 0.013325985 0.011940752 0.011353022 -486.21646 0 Loop time of 7.31107 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 = -486.215957382 -486.216460573 -486.216460573 Force two-norm initial, final = 0.603397 2.0999e-05 Force max component initial, final = 0.386631 1.05908e-05 Final line search alpha, max atom move = 1 1.05908e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3513 | 6.3513 | 6.3513 | 0.0 | 86.87 Neigh | 0.45759 | 0.45759 | 0.45759 | 0.0 | 6.26 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 2.41 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.01 Other | | 0.3247 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1462818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462818 -486.21459 -486.21459 -11.141277 -592.37386 548.8158 10.134228 -486.21459 0 1462900 -486.21473 -486.21473 3.5263694 4.3521185 -0.64096025 6.8679499 -486.21473 0 1463000 -486.21473 -486.21473 -0.064495902 0.13485306 3.1549563 -3.4832971 -486.21473 0 1463100 -486.21473 -486.21473 1.0114931 2.5035851 0.797591 -0.26669676 -486.21473 0 1463200 -486.21473 -486.21473 -1.7430434 -2.3338782 -1.5541783 -1.3410736 -486.21473 0 1463300 -486.21473 -486.21473 0.0084530926 -0.074013496 0.030922917 0.068449857 -486.21473 0 1463400 -486.21473 -486.21473 0.0002158827 0.00013332136 0.00025533591 0.00025899082 -486.21473 0 1463500 -486.21473 -486.21473 5.322967e-05 6.4790548e-05 9.6646819e-05 -1.7483563e-06 -486.21473 0 1463600 -486.21473 -486.21473 4.3517196e-11 -7.1276875e-09 9.4225218e-09 -2.1642827e-09 -486.21473 0 1463650 -486.21473 -486.21473 -5.1850138e-08 -8.561117e-08 1.0888953e-07 -1.7882877e-07 -486.21473 0 Loop time of 15.8451 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.214589805 -486.214734096 -486.214734096 Force two-norm initial, final = 0.642674 1.81163e-10 Force max component initial, final = 0.470725 1.42103e-10 Final line search alpha, max atom move = 1 1.42103e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.866 | 13.866 | 13.866 | 0.0 | 87.51 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.90 Comm | 0.45388 | 0.45388 | 0.45388 | 0.0 | 2.86 Output | 0.041134 | 0.041134 | 0.041134 | 0.0 | 0.26 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.01 Other | | 1.34 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1463650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463650 -486.17231 -486.17231 93.004297 -740.18486 597.54978 421.64797 -486.17231 0 1463700 -486.17286 -486.17286 -28.238733 -54.504674 -14.195849 -16.015676 -486.17286 0 1463800 -486.17287 -486.17287 -2.9329971 -5.2658303 -0.52369678 -3.0094642 -486.17287 0 1463900 -486.17287 -486.17287 -0.022552429 -0.077193767 0.045193352 -0.035656871 -486.17287 0 1464000 -486.17287 -486.17287 -0.020645358 0.0041445862 -0.018117021 -0.04796364 -486.17287 0 1464100 -486.17287 -486.17287 -1.828941e-06 -4.6076784e-06 1.4666958e-06 -2.3458404e-06 -486.17287 0 1464166 -486.17287 -486.17287 4.8520315e-07 -8.2033757e-07 2.8069905e-08 2.2478771e-06 -486.17287 0 Loop time of 10.2682 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.172305343 -486.172874292 -486.172874292 Force two-norm initial, final = 0.835294 1.96788e-09 Force max component initial, final = 0.588178 1.78614e-09 Final line search alpha, max atom move = 1 1.78614e-09 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8431 | 8.8431 | 8.8431 | 0.0 | 86.12 Neigh | 0.46876 | 0.46876 | 0.46876 | 0.0 | 4.57 Comm | 0.3152 | 0.3152 | 0.3152 | 0.0 | 3.07 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.021576 | 0.021576 | 0.021576 | 0.0 | 0.21 Other | | 0.6193 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 57 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 : 1464166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464166 -486.0992 -486.0992 154.93717 -857.4682 598.39364 723.88607 -486.0992 0 1464200 -486.10046 -486.10046 3.7381874 -63.748668 4.364699 70.598532 -486.10046 0 1464300 -486.10053 -486.10053 0.50222863 3.4928838 -3.2463107 1.2601128 -486.10053 0 1464400 -486.10053 -486.10053 0.98800842 3.407245 -2.8080373 2.3648175 -486.10053 0 1464500 -486.10053 -486.10053 -0.37940369 -0.69593651 -0.19180083 -0.25047372 -486.10053 0 1464600 -486.10053 -486.10053 -0.072645459 -0.055813958 0.034745697 -0.19686812 -486.10053 0 1464700 -486.10053 -486.10053 -0.01719316 -0.008216593 -0.026649172 -0.016713714 -486.10053 0 1464800 -486.10053 -486.10053 -5.2552839e-05 -0.00056868801 0.00023511399 0.0001759155 -486.10053 0 1464900 -486.10053 -486.10053 1.7722642e-05 2.7653622e-05 7.5997789e-06 1.7914525e-05 -486.10053 0 1464959 -486.10053 -486.10053 2.4154761e-07 1.3528049e-07 1.3342367e-07 4.5593868e-07 -486.10053 0 Loop time of 15.3455 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 = -486.099202471 -486.100529721 -486.100529721 Force two-norm initial, final = 1.02978 3.95544e-10 Force max component initial, final = 0.681411 3.62288e-10 Final line search alpha, max atom move = 1 3.62288e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.574 | 13.574 | 13.574 | 0.0 | 88.45 Neigh | 0.2243 | 0.2243 | 0.2243 | 0.0 | 1.46 Comm | 0.37949 | 0.37949 | 0.37949 | 0.0 | 2.47 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.14 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 1.146 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1464959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464959 -486.18018 -486.18018 -195.68542 8.3534491 223.13081 -818.54052 -486.18018 0 1465000 -486.1815 -486.1815 -29.360148 -18.118116 -111.49985 41.537525 -486.1815 0 1465100 -486.1816 -486.1816 -19.966773 -10.3732 -26.396922 -23.130197 -486.1816 0 1465200 -486.1816 -486.1816 2.4391229 0.27594519 3.3499853 3.6914384 -486.1816 0 1465300 -486.1816 -486.1816 -0.1159116 0.90305458 -1.4150956 0.1643062 -486.1816 0 1465400 -486.1816 -486.1816 -0.56586847 -0.46810667 -0.90829724 -0.32120151 -486.1816 0 1465500 -486.1816 -486.1816 -0.0044124775 -0.017776826 -0.015375942 0.019915335 -486.1816 0 1465600 -486.1816 -486.1816 -0.00010298272 -0.00012495666 -0.00092347931 0.0007394878 -486.1816 0 1465700 -486.1816 -486.1816 8.1024087e-07 -2.3984734e-06 4.2116716e-06 6.1752441e-07 -486.1816 0 1465747 -486.1816 -486.1816 7.5045084e-08 1.8021848e-07 -6.6123503e-08 1.1104028e-07 -486.1816 0 Loop time of 16.2703 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.180181686 -486.181604734 -486.181604734 Force two-norm initial, final = 0.706663 1.80692e-10 Force max component initial, final = 0.650534 1.43212e-10 Final line search alpha, max atom move = 1 1.43212e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 83.73 Neigh | 1.2731 | 1.2731 | 1.2731 | 0.0 | 7.82 Comm | 0.37112 | 0.37112 | 0.37112 | 0.0 | 2.28 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.21 Other | | 0.9679 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465747 -486.09971 -486.09971 185.8208 -904.87388 643.13307 819.20321 -486.09971 0 1465800 -486.10128 -486.10128 33.776484 17.385216 72.410815 11.533421 -486.10128 0 1465900 -486.10131 -486.10131 2.2400314 3.7089231 -0.17899245 3.1901635 -486.10131 0 1466000 -486.10131 -486.10131 0.79026118 1.0041437 -0.34610214 1.712742 -486.10131 0 1466100 -486.10131 -486.10131 -0.0023391961 -0.025829672 0.083486088 -0.064674004 -486.10131 0 1466200 -486.10131 -486.10131 -0.00042858836 0.00055156041 -0.0012666198 -0.00057070566 -486.10131 0 1466300 -486.10131 -486.10131 -3.2894867e-08 7.9233177e-07 -9.0847005e-07 1.7453689e-08 -486.10131 0 1466400 -486.10131 -486.10131 1.758041e-08 5.8926221e-08 1.2972687e-08 -1.9157679e-08 -486.10131 0 1466443 -486.10131 -486.10131 2.7919182e-10 1.0299534e-08 -4.5185771e-09 -4.9433811e-09 -486.10131 0 Loop time of 13.653 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.099712085 -486.101314795 -486.101314795 Force two-norm initial, final = 1.11781 1.79555e-11 Force max component initial, final = 0.719065 8.1884e-12 Final line search alpha, max atom move = 1 8.1884e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.069 | 12.069 | 12.069 | 0.0 | 88.40 Neigh | 0.44234 | 0.44234 | 0.44234 | 0.0 | 3.24 Comm | 0.28363 | 0.28363 | 0.28363 | 0.0 | 2.08 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.01 Other | | 0.8561 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1466443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466443 -486.00945 -486.00945 192.17692 -897.19666 577.36046 896.36698 -486.00945 0 1466500 -486.01129 -486.01129 18.544746 4.1112725 10.801813 40.721151 -486.01129 0 1466600 -486.01133 -486.01133 -10.433238 0.13534678 -18.253462 -13.1816 -486.01133 0 1466700 -486.01134 -486.01134 0.060675428 0.26698736 0.041812405 -0.12677349 -486.01134 0 1466800 -486.01134 -486.01134 0.0041178807 0.044185954 0.050919583 -0.082751895 -486.01134 0 1466900 -486.01134 -486.01134 0.0043955655 0.025239298 -0.0079388119 -0.0041137899 -486.01134 0 1466945 -486.01134 -486.01134 -0.0017757156 -0.0052686715 -0.0016624399 0.0016039645 -486.01134 0 Loop time of 10.0881 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 = -486.009450469 -486.011335317 -486.011335317 Force two-norm initial, final = 1.13368 4.7437e-06 Force max component initial, final = 0.713039 4.18914e-06 Final line search alpha, max atom move = 1 4.18914e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.52 | 8.52 | 8.52 | 0.0 | 84.46 Neigh | 0.52468 | 0.52468 | 0.52468 | 0.0 | 5.20 Comm | 0.36805 | 0.36805 | 0.36805 | 0.0 | 3.65 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.21 Other | | 0.6536 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1466945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466945 -485.92045 -485.92045 204.09936 -803.33274 504.45656 911.17426 -485.92045 0 1467000 -485.92223 -485.92223 -12.436147 -42.499254 22.708316 -17.517504 -485.92223 0 1467100 -485.92227 -485.92227 2.7733643 6.9154945 12.111508 -10.70691 -485.92227 0 1467200 -485.92228 -485.92228 -3.0623736 -1.1051534 -7.359444 -0.72252345 -485.92228 0 1467300 -485.92228 -485.92228 -1.129294 -0.58389369 -1.7491853 -1.0548029 -485.92228 0 1467400 -485.92228 -485.92228 0.0023086355 -0.0081749926 0.0090985903 0.0060023087 -485.92228 0 1467470 -485.92228 -485.92228 -0.0026072478 -0.008115497 0.0047722507 -0.0044784971 -485.92228 0 Loop time of 10.6421 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 = -485.920447391 -485.922280389 -485.922280389 Force two-norm initial, final = 1.07272 8.7499e-06 Force max component initial, final = 0.724233 6.45318e-06 Final line search alpha, max atom move = 1 6.45318e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9976 | 8.9976 | 8.9976 | 0.0 | 84.55 Neigh | 0.53895 | 0.53895 | 0.53895 | 0.0 | 5.06 Comm | 0.35085 | 0.35085 | 0.35085 | 0.0 | 3.30 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.01 Other | | 0.7533 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1467470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467470 -485.84122 -485.84122 185.18303 -673.19239 410.67932 818.06215 -485.84122 0 1467500 -485.84253 -485.84253 2.5121737 37.22036 -20.283307 -9.4005312 -485.84253 0 1467600 -485.84264 -485.84264 -10.801541 -19.42046 -14.551629 1.5674657 -485.84264 0 1467700 -485.84264 -485.84264 0.64409142 0.59498443 0.96210889 0.37518095 -485.84264 0 1467753 -485.84264 -485.84264 0.0004528607 -0.0084339632 0.0041088683 0.005683677 -485.84264 0 Loop time of 5.97119 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.841216602 -485.842638635 -485.842638635 Force two-norm initial, final = 0.928277 2.30514e-05 Force max component initial, final = 0.650306 6.70676e-06 Final line search alpha, max atom move = 1 6.70676e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9905 | 4.9905 | 4.9905 | 0.0 | 83.58 Neigh | 0.50262 | 0.50262 | 0.50262 | 0.0 | 8.42 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 2.54 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.01 Other | | 0.3257 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1467753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467753 -485.77817 -485.77817 130.83489 -534.68226 298.12722 629.05972 -485.77817 0 1467800 -485.77901 -485.77901 -0.31807994 2.7738679 12.092224 -15.820332 -485.77901 0 1467900 -485.77904 -485.77904 -1.4261536 -2.9587192 -0.73611415 -0.58362749 -485.77904 0 1468000 -485.77904 -485.77904 -0.04073494 -0.21606731 0.58563808 -0.49177559 -485.77904 0 1468100 -485.77904 -485.77904 0.015905212 0.010957082 -0.031719695 0.068478248 -485.77904 0 1468107 -485.77904 -485.77904 3.2455478e-05 -0.00022284162 0.0011816682 -0.00086146018 -485.77904 0 Loop time of 7.13576 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.778169385 -485.779041078 -485.779041078 Force two-norm initial, final = 0.718129 6.72024e-06 Force max component initial, final = 0.500117 1.50634e-06 Final line search alpha, max atom move = 1 1.50634e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.215 | 6.215 | 6.215 | 0.0 | 87.10 Neigh | 0.25717 | 0.25717 | 0.25717 | 0.0 | 3.60 Comm | 0.22396 | 0.22396 | 0.22396 | 0.0 | 3.14 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.4386 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1468107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468107 -485.73586 -485.73586 114.41253 -314.95723 208.62493 449.5699 -485.73586 0 1468200 -485.73627 -485.73627 -10.422006 -5.393537 -9.0602428 -16.812238 -485.73627 0 1468300 -485.73628 -485.73628 2.1129469 4.5135376 4.0784817 -2.2531786 -485.73628 0 1468400 -485.73628 -485.73628 -0.2770476 -2.6720709 0.58358778 1.2573404 -485.73628 0 1468500 -485.73628 -485.73628 0.0068925052 0.00070642473 0.066767393 -0.046796302 -485.73628 0 1468600 -485.73628 -485.73628 0.08397193 0.0064762251 0.03675359 0.20868598 -485.73628 0 1468700 -485.73628 -485.73628 -0.00040617654 0.0015103612 -0.0090745879 0.006345697 -485.73628 0 1468800 -485.73628 -485.73628 -4.5730295e-05 0.00011015487 -0.0002382481 -9.0976534e-06 -485.73628 0 1468854 -485.73628 -485.73628 2.1723871e-05 1.9598624e-05 2.0233646e-05 2.5339344e-05 -485.73628 0 Loop time of 15.1506 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.735862654 -485.736279031 -485.736279031 Force two-norm initial, final = 0.480989 4.63314e-08 Force max component initial, final = 0.357447 2.01462e-08 Final line search alpha, max atom move = 1 2.01462e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 85.88 Neigh | 0.82407 | 0.82407 | 0.82407 | 0.0 | 5.44 Comm | 0.35893 | 0.35893 | 0.35893 | 0.0 | 2.37 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.9543 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 101 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 : 1468854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468854 -485.71709 -485.71709 38.741509 -148.83729 76.393113 188.6687 -485.71709 0 1468900 -485.71717 -485.71717 -6.3463356 -0.25413211 -11.531827 -7.2530473 -485.71717 0 1469000 -485.71717 -485.71717 -2.2392044 -2.5665993 -1.4167584 -2.7342556 -485.71717 0 1469100 -485.71717 -485.71717 0.25162419 1.3539211 0.50452278 -1.1035714 -485.71717 0 1469200 -485.71717 -485.71717 0.19608019 0.21520975 0.58922339 -0.21619257 -485.71717 0 1469300 -485.71717 -485.71717 -0.068512536 -0.042538723 -0.086624878 -0.076374007 -485.71717 0 1469400 -485.71717 -485.71717 -0.0012090018 -0.0022628207 -0.000764798 -0.0005993868 -485.71717 0 1469500 -485.71717 -485.71717 -3.0840647e-06 -3.4405646e-06 -8.7115729e-06 2.8999435e-06 -485.71717 0 1469600 -485.71717 -485.71717 -6.6242234e-08 1.5520854e-07 -8.4990331e-08 -2.6894491e-07 -485.71717 0 1469686 -485.71717 -485.71717 8.0357364e-09 4.5352441e-08 1.134817e-08 -3.2593402e-08 -485.71717 0 Loop time of 16.031 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.717091422 -485.717174905 -485.717174905 Force two-norm initial, final = 0.207313 4.87248e-11 Force max component initial, final = 0.150018 3.60642e-11 Final line search alpha, max atom move = 1 3.60642e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 91.05 Neigh | 0.050573 | 0.050573 | 0.050573 | 0.0 | 0.32 Comm | 0.29068 | 0.29068 | 0.29068 | 0.0 | 1.81 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.01 Other | | 1.091 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1469686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469686 -485.72275 -485.72275 2.150693 67.718818 -11.542578 -49.724161 -485.72275 0 1469700 -485.72276 -485.72276 -2.82789 -1.9873179 -3.9628072 -2.533545 -485.72276 0 1469800 -485.72277 -485.72277 -1.3671338 -4.165866 2.1413312 -2.0768665 -485.72277 0 1469900 -485.72277 -485.72277 -0.39972534 -0.41450343 0.44283028 -1.2275029 -485.72277 0 1470000 -485.72277 -485.72277 0.39843183 0.73295465 0.4004413 0.06189956 -485.72277 0 1470100 -485.72277 -485.72277 -0.0009222561 0.0058680823 0.0045508732 -0.013185724 -485.72277 0 1470200 -485.72277 -485.72277 -2.3294792e-06 -3.4973873e-07 1.7187127e-06 -8.3574116e-06 -485.72277 0 1470300 -485.72277 -485.72277 -6.6297997e-08 -4.6982824e-07 6.2940597e-07 -3.5847171e-07 -485.72277 0 1470400 -485.72277 -485.72277 1.3223174e-08 6.6389423e-09 2.1686968e-08 1.134361e-08 -485.72277 0 1470402 -485.72277 -485.72277 8.7925464e-09 -1.4494899e-08 2.4282326e-08 1.6590213e-08 -485.72277 0 Loop time of 13.7707 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.722750525 -485.722767898 -485.722767898 Force two-norm initial, final = 0.0716068 2.78774e-11 Force max component initial, final = 0.0538473 1.93085e-11 Final line search alpha, max atom move = 1 1.93085e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.468 | 12.468 | 12.468 | 0.0 | 90.54 Neigh | 0.031372 | 0.031372 | 0.031372 | 0.0 | 0.23 Comm | 0.41932 | 0.41932 | 0.41932 | 0.0 | 3.05 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.034185 | 0.034185 | 0.034185 | 0.0 | 0.25 Other | | 0.817 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1470402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470402 -485.75231 -485.75231 -52.786121 256.7469 -138.80765 -276.29761 -485.75231 0 1470500 -485.75251 -485.75251 1.622653 -1.787133 2.1833999 4.4716922 -485.75251 0 1470600 -485.75251 -485.75251 -1.2375415 0.45219323 -2.7808421 -1.3839757 -485.75251 0 1470700 -485.75251 -485.75251 0.10192793 0.19155315 0.060920342 0.053310293 -485.75251 0 1470800 -485.75251 -485.75251 -0.043831354 -0.0063867618 -0.06591759 -0.059189712 -485.75251 0 1470900 -485.75251 -485.75251 3.3908035e-05 -6.7766473e-05 -4.2374903e-05 0.00021186548 -485.75251 0 1471000 -485.75251 -485.75251 -8.7391601e-08 2.6396732e-07 -2.3988063e-07 -2.8626149e-07 -485.75251 0 1471077 -485.75251 -485.75251 2.6929728e-08 2.8679517e-08 2.0857778e-08 3.1251888e-08 -485.75251 0 Loop time of 13.3096 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 = -485.752313164 -485.752507898 -485.752507898 Force two-norm initial, final = 0.329744 4.68773e-11 Force max component initial, final = 0.219701 2.48511e-11 Final line search alpha, max atom move = 1 2.48511e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.71 | 11.71 | 11.71 | 0.0 | 87.99 Neigh | 0.30788 | 0.30788 | 0.30788 | 0.0 | 2.31 Comm | 0.42368 | 0.42368 | 0.42368 | 0.0 | 3.18 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.13 Other | | 0.8495 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1471077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471077 -485.80406 -485.80406 -120.11421 407.17872 -244.8066 -522.71474 -485.80406 0 1471100 -485.80457 -485.80457 -25.826352 -44.217544 -36.320485 3.0589727 -485.80457 0 1471200 -485.80466 -485.80466 8.244475 11.461259 10.372211 2.8999552 -485.80466 0 1471300 -485.80466 -485.80466 0.36592919 2.0064104 -1.0213606 0.1127378 -485.80466 0 1471400 -485.80466 -485.80466 -1.3392534 0.51200936 -2.6495087 -1.8802608 -485.80466 0 1471500 -485.80466 -485.80466 0.0713503 0.016254755 0.089488963 0.10830718 -485.80466 0 1471600 -485.80466 -485.80466 0.043298663 0.12834312 0.0098715865 -0.0083187189 -485.80466 0 1471700 -485.80466 -485.80466 0.0062374943 0.00916334 0.0051947424 0.0043544004 -485.80466 0 1471800 -485.80466 -485.80466 2.308337e-06 -2.6539987e-05 1.3077959e-05 2.0387039e-05 -485.80466 0 1471900 -485.80466 -485.80466 1.555877e-06 -2.5116872e-07 3.5709644e-06 1.3478353e-06 -485.80466 0 1471920 -485.80466 -485.80466 7.4817911e-08 1.0084922e-07 5.7230132e-08 6.6374382e-08 -485.80466 0 Loop time of 16.6235 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.804056667 -485.804664961 -485.804664961 Force two-norm initial, final = 0.578745 1.10093e-10 Force max component initial, final = 0.415628 8.01716e-11 Final line search alpha, max atom move = 1 8.01716e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 89.61 Neigh | 0.43084 | 0.43084 | 0.43084 | 0.0 | 2.59 Comm | 0.30731 | 0.30731 | 0.30731 | 0.0 | 1.85 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.01 Other | | 0.9867 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1471920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471920 -485.87447 -485.87447 -142.42046 590.20707 -337.49153 -679.97693 -485.87447 0 1472000 -485.87554 -485.87554 7.7660572 6.0584494 11.827945 5.4117777 -485.87554 0 1472100 -485.87556 -485.87556 2.1244734 0.45986474 1.965512 3.9480435 -485.87556 0 1472200 -485.87556 -485.87556 0.11468719 0.87879581 0.014061009 -0.54879526 -485.87556 0 1472300 -485.87556 -485.87556 0.0040194871 0.0010030118 -0.089177384 0.10023283 -485.87556 0 1472400 -485.87556 -485.87556 0.00020380604 0.00011970149 0.00030330242 0.00018841421 -485.87556 0 1472450 -485.87556 -485.87556 5.8713021e-07 1.5303317e-06 1.7113733e-06 -1.4803143e-06 -485.87556 0 Loop time of 10.6188 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.874471826 -485.875558988 -485.875558988 Force two-norm initial, final = 0.786939 2.21953e-09 Force max component initial, final = 0.540632 1.36072e-09 Final line search alpha, max atom move = 1 1.36072e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4494 | 9.4494 | 9.4494 | 0.0 | 88.99 Neigh | 0.3542 | 0.3542 | 0.3542 | 0.0 | 3.34 Comm | 0.27909 | 0.27909 | 0.27909 | 0.0 | 2.63 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.5347 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1472450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472450 -485.95839 -485.95839 -190.43361 717.0381 -456.40834 -831.9306 -485.95839 0 1472500 -485.9599 -485.9599 35.537565 83.815359 -16.37586 39.173196 -485.9599 0 1472600 -485.95997 -485.95997 0.61055218 1.5352646 0.67200831 -0.37561641 -485.95997 0 1472700 -485.95997 -485.95997 -0.99640023 -1.5372504 -0.93304167 -0.51890864 -485.95997 0 1472800 -485.95997 -485.95997 -0.4570577 -0.6753534 -0.41459867 -0.28122103 -485.95997 0 1472900 -485.95997 -485.95997 -0.00071203837 -0.010065893 0.0086785303 -0.00074875213 -485.95997 0 1473000 -485.95997 -485.95997 -3.1719624e-06 1.2456453e-06 -2.6736489e-07 -1.0494168e-05 -485.95997 0 1473100 -485.95997 -485.95997 7.4776974e-08 -8.6648985e-08 -2.1183175e-08 3.3216308e-07 -485.95997 0 1473200 -485.95997 -485.95997 1.8673059e-08 1.2726232e-08 4.7884379e-08 -4.5914342e-09 -485.95997 0 1473243 -485.95997 -485.95997 -2.1610108e-09 -5.4666619e-09 -3.1724589e-09 2.1560884e-09 -485.95997 0 Loop time of 15.7547 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 = -485.958388979 -485.959973947 -485.959973947 Force two-norm initial, final = 0.971019 9.26582e-12 Force max component initial, final = 0.661388 4.34437e-12 Final line search alpha, max atom move = 1 4.34437e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 87.62 Neigh | 0.46379 | 0.46379 | 0.46379 | 0.0 | 2.94 Comm | 0.46409 | 0.46409 | 0.46409 | 0.0 | 2.95 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.01 Other | | 1.02 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 65 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 : 1473243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473243 -486.04847 -486.04847 -202.02445 810.77958 -534.22534 -882.62759 -486.04847 0 1473300 -486.05025 -486.05025 15.993728 -8.3980181 45.36277 11.016432 -486.05025 0 1473400 -486.0503 -486.0503 1.2148271 -1.906208 8.8625655 -3.3118762 -486.0503 0 1473500 -486.05031 -486.05031 1.9759912 2.8885582 -0.14400669 3.1834221 -486.05031 0 1473600 -486.05031 -486.05031 0.00074580717 0.027307246 0.0097566042 -0.034826429 -486.05031 0 1473700 -486.05031 -486.05031 1.5960942e-07 2.5152805e-06 -2.1017218e-06 6.5269586e-08 -486.05031 0 1473800 -486.05031 -486.05031 2.8449547e-09 -2.0266806e-09 2.7726287e-09 7.7889161e-09 -486.05031 0 1473823 -486.05031 -486.05031 1.852856e-09 -3.7672068e-10 -3.58448e-09 9.5197687e-09 -486.05031 0 Loop time of 11.606 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 = -486.048472675 -486.050305521 -486.050305521 Force two-norm initial, final = 1.06923 8.84127e-12 Force max component initial, final = 0.701611 7.56818e-12 Final line search alpha, max atom move = 1 7.56818e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 86.93 Neigh | 0.42704 | 0.42704 | 0.42704 | 0.0 | 3.68 Comm | 0.29973 | 0.29973 | 0.29973 | 0.0 | 2.58 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.19 Other | | 0.7676 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1473823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473823 -486.13494 -486.13494 -176.39121 883.29835 -583.49495 -828.97703 -486.13494 0 1473900 -486.13663 -486.13663 -12.299001 -13.831639 23.999692 -47.065056 -486.13663 0 1474000 -486.13667 -486.13667 0.19488644 0.74118904 -0.19880963 0.042279914 -486.13667 0 1474100 -486.13667 -486.13667 -1.6994695 -1.877922 -1.1924247 -2.0280619 -486.13667 0 1474200 -486.13667 -486.13667 0.0020052248 -0.094949467 -0.14750941 0.24847456 -486.13667 0 1474300 -486.13667 -486.13667 -0.0024896762 0.002602758 0.0040974591 -0.014169246 -486.13667 0 1474400 -486.13667 -486.13667 -0.0021266222 -0.001326552 -0.0012328676 -0.0038204471 -486.13667 0 1474500 -486.13667 -486.13667 -0.00025069055 -0.00050475789 -0.00044564865 0.00019833489 -486.13667 0 1474600 -486.13667 -486.13667 1.0183168e-07 1.3177823e-08 1.924145e-07 9.9902715e-08 -486.13667 0 1474700 -486.13667 -486.13667 1.5848876e-08 1.8601459e-08 -1.0699961e-08 3.9645129e-08 -486.13667 0 1474800 -486.13667 -486.13667 1.5787873e-09 -3.6370879e-09 5.9802048e-09 2.3932451e-09 -486.13667 0 1474819 -486.13667 -486.13667 -9.7551634e-09 -1.2624744e-08 -2.1613026e-08 4.9722794e-09 -486.13667 0 Loop time of 19.7976 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13494264 -486.136669617 -486.136669617 Force two-norm initial, final = 1.09196 2.06173e-11 Force max component initial, final = 0.702059 1.71805e-11 Final line search alpha, max atom move = 1 1.71805e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.298 | 17.298 | 17.298 | 0.0 | 87.37 Neigh | 0.62109 | 0.62109 | 0.62109 | 0.0 | 3.14 Comm | 0.70991 | 0.70991 | 0.70991 | 0.0 | 3.59 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0021839 | 0.0021839 | 0.0021839 | 0.0 | 0.01 Other | | 1.166 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1474819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474819 -486.20681 -486.20681 -149.45228 864.86695 -626.58995 -686.63384 -486.20681 0 1474900 -486.20805 -486.20805 10.828696 13.688989 3.2486522 15.548446 -486.20805 0 1475000 -486.20806 -486.20806 2.9501755 7.4519077 3.643923 -2.2453041 -486.20806 0 1475100 -486.20806 -486.20806 1.1294532 1.2439715 2.2992848 -0.15489682 -486.20806 0 1475200 -486.20807 -486.20807 -0.023104462 -0.027720034 -0.016941722 -0.02465163 -486.20807 0 1475300 -486.20807 -486.20807 1.2374572e-05 -0.00015408125 0.00044837707 -0.0002571721 -486.20807 0 1475400 -486.20807 -486.20807 1.1041619e-06 -1.1586173e-07 2.3081957e-07 3.1975278e-06 -486.20807 0 1475495 -486.20807 -486.20807 6.1279189e-08 1.3354217e-07 1.8949984e-08 3.1345413e-08 -486.20807 0 Loop time of 13.4993 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.206807097 -486.208065038 -486.208065038 Force two-norm initial, final = 1.02613 1.12433e-10 Force max component initial, final = 0.687333 1.06082e-10 Final line search alpha, max atom move = 1 1.06082e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.902 | 11.902 | 11.902 | 0.0 | 88.17 Neigh | 0.40585 | 0.40585 | 0.40585 | 0.0 | 3.01 Comm | 0.31978 | 0.31978 | 0.31978 | 0.0 | 2.37 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.13 Other | | 0.8538 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1475495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475495 -486.25186 -486.25186 -101.96267 798.80026 -653.54418 -451.14408 -486.25186 0 1475500 -486.25231 -486.25231 -167.78604 -189.32018 -259.96628 -54.071648 -486.25231 0 1475600 -486.2525 -486.2525 -0.4606356 0.26605215 -1.8688702 0.2209112 -486.2525 0 1475700 -486.2525 -486.2525 0.9496517 1.2528843 -3.042243 4.6383138 -486.2525 0 1475800 -486.2525 -486.2525 0.60976416 0.25526671 0.40982718 1.1641986 -486.2525 0 1475900 -486.2525 -486.2525 -0.00050741901 -0.0085588333 0.007353028 -0.00031645169 -486.2525 0 1475999 -486.2525 -486.2525 2.1232283e-06 3.8823297e-07 1.2578798e-08 5.9688733e-06 -486.2525 0 Loop time of 10.0932 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.251863694 -486.252500221 -486.252500221 Force two-norm initial, final = 0.903072 1.66621e-08 Force max component initial, final = 0.634772 4.74351e-09 Final line search alpha, max atom move = 1 4.74351e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9976 | 8.9976 | 8.9976 | 0.0 | 89.15 Neigh | 0.25755 | 0.25755 | 0.25755 | 0.0 | 2.55 Comm | 0.19961 | 0.19961 | 0.19961 | 0.0 | 1.98 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.6371 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1475999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475999 -486.25901 -486.25901 -11.997026 673.83644 -638.42472 -71.402803 -486.25901 0 1476000 -486.25915 -486.25915 14.489978 30.593456 -14.083392 26.95987 -486.25915 0 1476100 -486.25919 -486.25919 -1.8874564 3.0230397 -3.0209121 -5.6644968 -486.25919 0 1476200 -486.25919 -486.25919 0.12476115 -4.972913 2.5801688 2.7670276 -486.25919 0 1476300 -486.2592 -486.2592 1.1571669 2.7314572 -1.1871897 1.9272334 -486.2592 0 1476400 -486.2592 -486.2592 -0.012589298 -0.024569819 -0.0043152492 -0.0088828259 -486.2592 0 1476460 -486.2592 -486.2592 -0.0051298471 0.0035124029 0.00195157 -0.020853514 -486.2592 0 Loop time of 9.06547 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.259010513 -486.259195646 -486.259195646 Force two-norm initial, final = 0.7407 2.07703e-05 Force max component initial, final = 0.535437 1.65707e-05 Final line search alpha, max atom move = 1 1.65707e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1203 | 8.1203 | 8.1203 | 0.0 | 89.57 Neigh | 0.15025 | 0.15025 | 0.15025 | 0.0 | 1.66 Comm | 0.27095 | 0.27095 | 0.27095 | 0.0 | 2.99 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.01 Other | | 0.5228 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1476460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476460 -486.22043 -486.22043 85.281228 492.78784 -604.66783 367.72368 -486.22043 0 1476500 -486.22084 -486.22084 -2.8615865 3.7463843 -6.4946622 -5.8364817 -486.22084 0 1476600 -486.22086 -486.22086 -1.4776826 -6.9285428 3.9422483 -1.4467532 -486.22086 0 1476700 -486.22086 -486.22086 1.7367402 1.3495373 2.4697554 1.3909279 -486.22086 0 1476800 -486.22086 -486.22086 0.004301698 -0.0070048317 -0.0020178763 0.021927802 -486.22086 0 1476900 -486.22086 -486.22086 -0.0026365749 -0.0029479056 -0.0023105453 -0.0026512738 -486.22086 0 1476908 -486.22086 -486.22086 -0.00017865315 -9.9835549e-05 -0.00028706482 -0.00014905909 -486.22086 0 Loop time of 8.85273 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 = -486.220426441 -486.220856881 -486.220856881 Force two-norm initial, final = 0.693502 2.79593e-07 Force max component initial, final = 0.480472 2.28168e-07 Final line search alpha, max atom move = 1 2.28168e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9349 | 7.9349 | 7.9349 | 0.0 | 89.63 Neigh | 0.19654 | 0.19654 | 0.19654 | 0.0 | 2.22 Comm | 0.17672 | 0.17672 | 0.17672 | 0.0 | 2.00 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.5434 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1476908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476908 -486.13337 -486.13337 165.20591 252.93478 -582.16064 824.84359 -486.13337 0 1477000 -486.13497 -486.13497 -7.9045708 3.3107726 -15.851421 -11.173064 -486.13497 0 1477100 -486.13498 -486.13498 4.6239417 5.9073627 5.524921 2.4395415 -486.13498 0 1477200 -486.13499 -486.13499 -0.65747627 -0.095473375 -1.0551294 -0.82182605 -486.13499 0 1477300 -486.13499 -486.13499 0.0090361299 -0.01593736 -0.018658924 0.061704673 -486.13499 0 1477400 -486.13499 -486.13499 0.025601857 0.027073042 0.039182551 0.010549977 -486.13499 0 1477500 -486.13499 -486.13499 -0.0032246831 -0.00017267898 0.0012320314 -0.010733402 -486.13499 0 1477556 -486.13499 -486.13499 -0.0025249118 -0.00093099504 -0.0030350335 -0.0036087069 -486.13499 0 Loop time of 13.0419 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13336935 -486.134985979 -486.134985979 Force two-norm initial, final = 0.858907 5.42662e-06 Force max component initial, final = 0.655456 2.86729e-06 Final line search alpha, max atom move = 1 2.86729e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.392 | 11.392 | 11.392 | 0.0 | 87.35 Neigh | 0.59269 | 0.59269 | 0.59269 | 0.0 | 4.54 Comm | 0.21241 | 0.21241 | 0.21241 | 0.0 | 1.63 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.017731 | 0.017731 | 0.017731 | 0.0 | 0.14 Other | | 0.8267 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1477556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477556 -486.00155 -486.00155 312.5939 37.172004 -431.10287 1331.7126 -486.00155 0 1477600 -486.00508 -486.00508 60.123235 32.254693 18.237988 129.87702 -486.00508 0 1477700 -486.00529 -486.00529 -1.3091065 -1.5823485 0.50089647 -2.8458675 -486.00529 0 1477800 -486.0053 -486.0053 -0.019909454 -0.0098939333 0.10940671 -0.15924114 -486.0053 0 1477900 -486.0053 -486.0053 0.0042105329 0.019062567 0.004038214 -0.010469182 -486.0053 0 1478000 -486.0053 -486.0053 0.011494867 0.0015867869 0.020227299 0.012670516 -486.0053 0 1478100 -486.0053 -486.0053 0.0099690889 0.016512795 0.0020151147 0.011379358 -486.0053 0 1478200 -486.0053 -486.0053 0.005256365 0.0093736266 0.00015132711 0.0062441412 -486.0053 0 1478300 -486.0053 -486.0053 -6.9509395e-05 -0.00061254499 0.00055942947 -0.00015541266 -486.0053 0 1478400 -486.0053 -486.0053 1.039157e-06 7.4255403e-07 1.2085838e-06 1.1663332e-06 -486.0053 0 1478500 -486.0053 -486.0053 1.0994492e-09 2.4351088e-09 5.423511e-09 -4.5602722e-09 -486.0053 0 1478505 -486.0053 -486.0053 1.4623802e-09 5.3997718e-09 -4.3644179e-09 3.3517867e-09 -486.0053 0 Loop time of 18.7715 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.00154539 -486.0052952 -486.0052952 Force two-norm initial, final = 1.16865 9.77195e-12 Force max component initial, final = 1.05834 4.29221e-12 Final line search alpha, max atom move = 1 4.29221e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.477 | 16.477 | 16.477 | 0.0 | 87.77 Neigh | 0.50327 | 0.50327 | 0.50327 | 0.0 | 2.68 Comm | 0.54672 | 0.54672 | 0.54672 | 0.0 | 2.91 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.11 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.12 Other | | 1.202 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1478505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478505 -485.83404 -485.83404 350.58853 -229.42471 -398.03647 1679.2268 -485.83404 0 1478600 -485.83999 -485.83999 -2.258732 -8.0299868 -5.2643313 6.5181222 -485.83999 0 1478700 -485.84 -485.84 -0.30956447 -1.546965 0.032343849 0.58592772 -485.84 0 1478800 -485.84 -485.84 -0.14395081 -0.32095352 0.38326903 -0.49416793 -485.84 0 1478900 -485.84 -485.84 -0.06606659 -0.29890583 -0.095431872 0.19613793 -485.84 0 1479000 -485.84 -485.84 -0.0045621738 0.0099773309 -0.0042612058 -0.019402647 -485.84 0 1479100 -485.84 -485.84 -0.0096100404 -0.010804263 -0.0066351094 -0.011390749 -485.84 0 1479200 -485.84 -485.84 -0.01629012 -0.02959435 -0.013289033 -0.0059869768 -485.84 0 1479300 -485.84 -485.84 -2.4266352e-06 -4.5913605e-05 -4.580151e-05 8.4435208e-05 -485.84 0 1479400 -485.84 -485.84 2.6281401e-08 9.9138381e-08 1.3204205e-07 -1.5233623e-07 -485.84 0 1479463 -485.84 -485.84 -1.0994021e-08 -1.2477394e-08 -1.538548e-08 -5.1191902e-09 -485.84 0 Loop time of 18.9742 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.834039478 -485.84000114 -485.84000114 Force two-norm initial, final = 1.45761 2.03299e-11 Force max component initial, final = 1.33476 1.22329e-11 Final line search alpha, max atom move = 1 1.22329e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 88.20 Neigh | 0.56875 | 0.56875 | 0.56875 | 0.0 | 3.00 Comm | 0.50255 | 0.50255 | 0.50255 | 0.0 | 2.65 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0021136 | 0.0021136 | 0.0021136 | 0.0 | 0.01 Other | | 1.165 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1479463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479463 -485.64208 -485.64208 408.67377 -418.07492 -327.00932 1971.1055 -485.64208 0 1479500 -485.64948 -485.64948 -6.6176989 17.561048 27.535995 -64.950139 -485.64948 0 1479600 -485.64998 -485.64998 3.2217294 3.1536722 -0.95240214 7.4639182 -485.64998 0 1479700 -485.64998 -485.64998 -0.78280107 -3.8315253 0.51383839 0.96928372 -485.64998 0 1479800 -485.64998 -485.64998 0.80268425 -0.12159963 1.6686601 0.86099232 -485.64998 0 1479900 -485.64998 -485.64998 -0.14510259 -0.69969955 0.16454471 0.099847078 -485.64998 0 1480000 -485.64998 -485.64998 -0.0026888702 -0.0050712024 -0.005502793 0.002507385 -485.64998 0 1480087 -485.64998 -485.64998 0.00055011545 -0.00027187199 0.00078566369 0.0011365547 -485.64998 0 Loop time of 12.6992 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.642083153 -485.649979866 -485.649979866 Force two-norm initial, final = 1.7078 1.55611e-06 Force max component initial, final = 1.56711 9.03405e-07 Final line search alpha, max atom move = 1 9.03405e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 85.23 Neigh | 0.71222 | 0.71222 | 0.71222 | 0.0 | 5.61 Comm | 0.33861 | 0.33861 | 0.33861 | 0.0 | 2.67 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.042298 | 0.042298 | 0.042298 | 0.0 | 0.33 Other | | 0.7822 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 81 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480087 -485.43792 -485.43792 454.77642 -558.13548 -239.85633 2162.3211 -485.43792 0 1480100 -485.44542 -485.44542 289.82765 124.98408 358.11214 386.38674 -485.44542 0 1480200 -485.44699 -485.44699 16.52991 19.186369 36.532496 -6.1291348 -485.44699 0 1480300 -485.44701 -485.44701 0.90350957 0.69371036 0.089426378 1.927392 -485.44701 0 1480400 -485.44701 -485.44701 -0.026278831 0.46734944 0.44457372 -0.99075966 -485.44701 0 1480500 -485.44701 -485.44701 0.015538207 0.097207584 0.03098836 -0.081581323 -485.44701 0 1480600 -485.44701 -485.44701 0.0016001526 0.0015945881 0.004159691 -0.00095382134 -485.44701 0 1480700 -485.44701 -485.44701 5.8823153e-06 3.1981132e-05 -1.450213e-05 1.6794384e-07 -485.44701 0 1480800 -485.44701 -485.44701 2.145176e-07 7.4794473e-07 -2.0624222e-07 1.0185029e-07 -485.44701 0 1480900 -485.44701 -485.44701 3.73769e-09 7.3971909e-09 1.2214662e-08 -8.3987826e-09 -485.44701 0 1480969 -485.44701 -485.44701 3.6502244e-09 5.9687792e-09 6.0647332e-09 -1.0828393e-09 -485.44701 0 Loop time of 17.615 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.437922515 -485.447007014 -485.447007014 Force two-norm initial, final = 1.87573 7.58624e-12 Force max component initial, final = 1.71955 4.82416e-12 Final line search alpha, max atom move = 1 4.82416e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.674 | 15.674 | 15.674 | 0.0 | 88.98 Neigh | 0.53711 | 0.53711 | 0.53711 | 0.0 | 3.05 Comm | 0.39481 | 0.39481 | 0.39481 | 0.0 | 2.24 Output | 0.020769 | 0.020769 | 0.020769 | 0.0 | 0.12 Modify | 0.0019274 | 0.0019274 | 0.0019274 | 0.0 | 0.01 Other | | 0.9867 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1480969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480969 -485.23331 -485.23331 454.72486 -672.48446 -175.97631 2212.6354 -485.23331 0 1481000 -485.24193 -485.24193 31.703284 -28.801064 178.65536 -54.744442 -485.24193 0 1481100 -485.24258 -485.24258 -1.6271553 15.731869 -29.924264 9.3109288 -485.24258 0 1481200 -485.24259 -485.24259 0.92950409 0.57217412 0.64247386 1.5738643 -485.24259 0 1481300 -485.24259 -485.24259 3.1080753 3.0043422 6.3469638 -0.027080261 -485.24259 0 1481400 -485.24259 -485.24259 0.2823956 0.34916973 -0.053100233 0.55111731 -485.24259 0 1481500 -485.24259 -485.24259 0.0054696129 0.012004909 -0.010733605 0.015137534 -485.24259 0 1481600 -485.24259 -485.24259 0.0022814488 0.0034113011 -0.0010518655 0.0044849107 -485.24259 0 1481700 -485.24259 -485.24259 -9.1823733e-06 -5.3065259e-05 3.7509662e-05 -1.1991523e-05 -485.24259 0 1481800 -485.24259 -485.24259 2.8377522e-08 7.3846242e-08 5.9638302e-09 5.3224949e-09 -485.24259 0 1481861 -485.24259 -485.24259 1.3612903e-09 9.4688718e-09 -1.0188965e-08 4.8039641e-09 -485.24259 0 Loop time of 17.8493 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.233311876 -485.242589442 -485.242589442 Force two-norm initial, final = 1.93382 1.34679e-11 Force max component initial, final = 1.76007 8.10693e-12 Final line search alpha, max atom move = 1 8.10693e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.68 | 15.68 | 15.68 | 0.0 | 87.84 Neigh | 0.70904 | 0.70904 | 0.70904 | 0.0 | 3.97 Comm | 0.53965 | 0.53965 | 0.53965 | 0.0 | 3.02 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.12 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.13 Other | | 0.878 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1481861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481861 -485.03808 -485.03808 439.33705 -709.35293 -124.01944 2151.3835 -485.03808 0 1481900 -485.04613 -485.04613 -33.563056 -32.193239 -8.3940003 -60.101929 -485.04613 0 1482000 -485.0466 -485.0466 2.4340259 1.4142112 3.9579343 1.9299321 -485.0466 0 1482100 -485.04661 -485.04661 4.9237405 4.6071619 4.9438588 5.2202008 -485.04661 0 1482200 -485.04661 -485.04661 0.33633993 0.17890232 0.46735713 0.36276033 -485.04661 0 1482300 -485.04661 -485.04661 -4.6811819e-05 -0.021177867 -0.024215295 0.045252726 -485.04661 0 1482400 -485.04661 -485.04661 0.00012013627 0.00010637167 0.00017416867 7.9868474e-05 -485.04661 0 1482500 -485.04661 -485.04661 -2.7788811e-06 5.1228737e-07 -2.4764372e-06 -6.3724935e-06 -485.04661 0 1482600 -485.04661 -485.04661 2.0160239e-08 1.962117e-07 7.9616943e-08 -2.1534792e-07 -485.04661 0 1482700 -485.04661 -485.04661 -5.436828e-08 -2.3100092e-08 -9.3626672e-08 -4.6378076e-08 -485.04661 0 1482734 -485.04661 -485.04661 -4.0974261e-08 -6.1658144e-08 -1.8326599e-08 -4.2938039e-08 -485.04661 0 Loop time of 17.3054 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.038082321 -485.046607034 -485.046607034 Force two-norm initial, final = 1.8895 6.75071e-11 Force max component initial, final = 1.71186 4.90881e-11 Final line search alpha, max atom move = 1 4.90881e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.266 | 15.266 | 15.266 | 0.0 | 88.21 Neigh | 0.52816 | 0.52816 | 0.52816 | 0.0 | 3.05 Comm | 0.31531 | 0.31531 | 0.31531 | 0.0 | 1.82 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.13 Other | | 1.174 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 63 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 : 1482734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482734 -484.85972 -484.85972 396.77867 -714.01032 -90.628492 1994.9748 -484.85972 0 1482800 -484.86673 -484.86673 -3.0885565 -5.3817054 38.828956 -42.71292 -484.86673 0 1482900 -484.86688 -484.86688 -0.4927996 2.4232182 0.73298965 -4.6346066 -484.86688 0 1483000 -484.86689 -484.86689 0.29929109 1.7052814 0.057073036 -0.86448122 -484.86689 0 1483100 -484.86689 -484.86689 2.0478183 0.35413333 1.9638446 3.8254769 -484.86689 0 1483200 -484.86689 -484.86689 0.48464415 0.31994991 0.65216137 0.48182116 -484.86689 0 1483300 -484.86689 -484.86689 0.0042942716 0.001933045 0.0054492728 0.0055004971 -484.86689 0 1483303 -484.86689 -484.86689 -0.0018683493 -0.0015166044 -0.0021616023 -0.0019268413 -484.86689 0 Loop time of 11.6892 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.85971709 -484.866885848 -484.866885848 Force two-norm initial, final = 1.76421 3.58583e-06 Force max component initial, final = 1.58788 1.72085e-06 Final line search alpha, max atom move = 1 1.72085e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8902 | 9.8902 | 9.8902 | 0.0 | 84.61 Neigh | 0.71236 | 0.71236 | 0.71236 | 0.0 | 6.09 Comm | 0.41321 | 0.41321 | 0.41321 | 0.0 | 3.53 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.01 Other | | 0.6719 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1483303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483303 -484.70336 -484.70336 357.56267 -638.45961 -59.516525 1770.6642 -484.70336 0 1483400 -484.70889 -484.70889 -2.0630955 -16.645953 -6.7203385 17.177005 -484.70889 0 1483500 -484.70891 -484.70891 -1.5645143 5.3630354 0.14984442 -10.206423 -484.70891 0 1483600 -484.70891 -484.70891 0.030069178 1.0358949 -1.0680617 0.12237438 -484.70891 0 1483700 -484.70891 -484.70891 -0.041924137 -0.12823642 0.043321207 -0.040857194 -484.70891 0 1483800 -484.70891 -484.70891 -0.017836476 -0.036350853 -0.015032761 -0.0021258128 -484.70891 0 1483852 -484.70891 -484.70891 -0.0011590677 -0.0060517943 0.0025388558 3.5735433e-05 -484.70891 0 Loop time of 11.2466 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 = -484.703357594 -484.708911499 -484.708911499 Force two-norm initial, final = 1.56573 5.4241e-06 Force max component initial, final = 1.40973 4.82031e-06 Final line search alpha, max atom move = 1 4.82031e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5979 | 9.5979 | 9.5979 | 0.0 | 85.34 Neigh | 0.5107 | 0.5107 | 0.5107 | 0.0 | 4.54 Comm | 0.4193 | 0.4193 | 0.4193 | 0.0 | 3.73 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.19 Other | | 0.6969 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1483852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483852 -484.57283 -484.57283 300.34283 -550.09568 -38.413362 1489.5375 -484.57283 0 1483900 -484.57658 -484.57658 -2.7429107 -18.925585 6.9590398 3.7378133 -484.57658 0 1484000 -484.57672 -484.57672 0.67203181 1.9201787 2.7268082 -2.6308915 -484.57672 0 1484100 -484.57672 -484.57672 0.79262245 -1.2171173 2.1735306 1.4214541 -484.57672 0 1484200 -484.57672 -484.57672 -0.018448164 0.092286349 -0.044641071 -0.10298977 -484.57672 0 1484300 -484.57672 -484.57672 -0.13403444 -0.017289251 -0.19407664 -0.19073743 -484.57672 0 1484400 -484.57672 -484.57672 -0.0012224703 -0.0035817252 -0.0060296715 0.0059439856 -484.57672 0 1484425 -484.57672 -484.57672 0.0020066431 0.0011865865 0.0025649494 0.0022683936 -484.57672 0 Loop time of 11.5521 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.57283193 -484.576719109 -484.576719109 Force two-norm initial, final = 1.31978 5.40124e-06 Force max component initial, final = 1.18621 2.04294e-06 Final line search alpha, max atom move = 1 2.04294e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.063 | 10.063 | 10.063 | 0.0 | 87.11 Neigh | 0.39613 | 0.39613 | 0.39613 | 0.0 | 3.43 Comm | 0.33729 | 0.33729 | 0.33729 | 0.0 | 2.92 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.01 Other | | 0.7545 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1484425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484425 -484.47088 -484.47088 247.73123 -425.27578 -22.368766 1190.8382 -484.47088 0 1484500 -484.47328 -484.47328 14.232015 74.167232 -9.4249008 -22.046285 -484.47328 0 1484600 -484.47329 -484.47329 1.0419982 2.0586445 0.85973853 0.20761153 -484.47329 0 1484700 -484.47329 -484.47329 1.9986775 0.13050575 3.2746156 2.590911 -484.47329 0 1484800 -484.47329 -484.47329 0.55189608 -0.032043329 0.55099981 1.1367318 -484.47329 0 1484900 -484.47329 -484.47329 -0.026613261 -0.032835072 -0.019347667 -0.027657043 -484.47329 0 1485000 -484.47329 -484.47329 0.00014154893 -0.00060005314 -0.00054082924 0.0015655292 -484.47329 0 1485100 -484.47329 -484.47329 0.00015115881 0.00011511106 0.00020920114 0.00012916424 -484.47329 0 1485110 -484.47329 -484.47329 1.6140812e-05 8.5361929e-06 3.9372626e-05 5.1361591e-07 -484.47329 0 Loop time of 13.4028 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.470881785 -484.473294771 -484.473294771 Force two-norm initial, final = 1.04955 5.25917e-08 Force max component initial, final = 0.94854 3.13656e-08 Final line search alpha, max atom move = 1 3.13656e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.99 | 11.99 | 11.99 | 0.0 | 89.46 Neigh | 0.31274 | 0.31274 | 0.31274 | 0.0 | 2.33 Comm | 0.245 | 0.245 | 0.245 | 0.0 | 1.83 Output | 0.020651 | 0.020651 | 0.020651 | 0.0 | 0.15 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.01 Other | | 0.8331 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1485110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485110 -484.39958 -484.39958 144.54259 -335.40375 -26.828701 795.86024 -484.39958 0 1485200 -484.40073 -484.40073 -26.094282 -30.094492 -0.6644766 -47.523878 -484.40073 0 1485300 -484.40074 -484.40074 1.3362759 1.0782937 2.7673204 0.16321366 -484.40074 0 1485400 -484.40074 -484.40074 0.54988672 0.5280344 -0.50354884 1.6251746 -484.40074 0 1485500 -484.40074 -484.40074 0.2508163 0.15128821 0.3797309 0.22142978 -484.40074 0 1485600 -484.40074 -484.40074 0.011954502 0.010922627 3.3814561e-05 0.024907065 -484.40074 0 1485700 -484.40074 -484.40074 0.00052257125 -0.00021209116 -0.00027860539 0.0020584103 -484.40074 0 1485800 -484.40074 -484.40074 -0.0015894276 -0.0024499423 -0.0013972903 -0.0009210502 -484.40074 0 1485900 -484.40074 -484.40074 -4.291114e-07 -5.6356411e-07 3.3542813e-07 -1.0591982e-06 -484.40074 0 1486000 -484.40074 -484.40074 -9.9610611e-08 -1.8776055e-07 4.3920172e-09 -1.154633e-07 -484.40074 0 1486020 -484.40074 -484.40074 -4.9139431e-08 8.7029902e-08 -1.098998e-07 -1.245484e-07 -484.40074 0 Loop time of 17.7468 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.399578449 -484.4007362 -484.4007362 Force two-norm initial, final = 0.718308 1.52085e-10 Force max component initial, final = 0.634042 9.92196e-11 Final line search alpha, max atom move = 1 9.92196e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.565 | 15.565 | 15.565 | 0.0 | 87.70 Neigh | 0.43469 | 0.43469 | 0.43469 | 0.0 | 2.45 Comm | 0.48847 | 0.48847 | 0.48847 | 0.0 | 2.75 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.042634 | 0.042634 | 0.042634 | 0.0 | 0.24 Other | | 1.216 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1486020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486020 -484.36006 -484.36006 115.1554 -152.53424 5.856518 492.14391 -484.36006 0 1486100 -484.36046 -484.36046 0.3431387 1.5331369 0.14635283 -0.65007363 -484.36046 0 1486200 -484.36046 -484.36046 1.4155968 1.7269865 0.92360352 1.5962002 -484.36046 0 1486300 -484.36046 -484.36046 -0.30136273 -0.67799397 -0.1190796 -0.10701462 -484.36046 0 1486400 -484.36046 -484.36046 0.0013828153 0.011036515 0.010461196 -0.017349265 -484.36046 0 1486500 -484.36046 -484.36046 0.00056212064 -0.0036848968 -0.0056151575 0.010986416 -484.36046 0 1486600 -484.36046 -484.36046 8.1229929e-05 4.8759739e-05 0.00014724076 4.7689284e-05 -484.36046 0 1486700 -484.36046 -484.36046 2.1774151e-07 2.6767859e-06 1.5321994e-06 -3.5557608e-06 -484.36046 0 1486800 -484.36046 -484.36046 -9.3146363e-09 -1.6591389e-09 -5.5039256e-09 -2.0780844e-08 -484.36046 0 1486886 -484.36046 -484.36046 -1.0467196e-08 -2.7004255e-08 -1.1446889e-08 7.0495562e-09 -484.36046 0 Loop time of 16.7164 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.360059899 -484.360462536 -484.360462536 Force two-norm initial, final = 0.427257 2.66202e-11 Force max component initial, final = 0.392124 2.15187e-11 Final line search alpha, max atom move = 1 2.15187e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.078 | 15.078 | 15.078 | 0.0 | 90.20 Neigh | 0.24354 | 0.24354 | 0.24354 | 0.0 | 1.46 Comm | 0.25829 | 0.25829 | 0.25829 | 0.0 | 1.55 Output | 0.016707 | 0.016707 | 0.016707 | 0.0 | 0.10 Modify | 0.0019031 | 0.0019031 | 0.0019031 | 0.0 | 0.01 Other | | 1.118 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1486886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486886 -484.35272 -484.35272 25.01546 -22.258747 3.1403462 94.16478 -484.35272 0 1486900 -484.35275 -484.35275 -5.8523522 -9.2239305 -8.2258492 -0.10727686 -484.35275 0 1487000 -484.35276 -484.35276 -2.6121164 -1.779758 -5.5821383 -0.47445306 -484.35276 0 1487100 -484.35276 -484.35276 -1.5049147 -1.5343509 -0.23152375 -2.7488695 -484.35276 0 1487200 -484.35276 -484.35276 0.11783828 -0.20678352 0.36162753 0.19867083 -484.35276 0 1487300 -484.35276 -484.35276 -0.010262771 0.097254411 -0.10196136 -0.026081369 -484.35276 0 1487400 -484.35276 -484.35276 -0.00053685338 0.00063353829 -0.0014302488 -0.00081384962 -484.35276 0 1487442 -484.35276 -484.35276 -5.8414925e-05 1.9949067e-05 -0.00014983319 -4.5360649e-05 -484.35276 0 Loop time of 10.638 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.352724746 -484.352759622 -484.352759622 Force two-norm initial, final = 0.0845591 1.41735e-07 Force max component initial, final = 0.0750336 1.19394e-07 Final line search alpha, max atom move = 1 1.19394e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3295 | 9.3295 | 9.3295 | 0.0 | 87.70 Neigh | 0.035565 | 0.035565 | 0.035565 | 0.0 | 0.33 Comm | 0.42009 | 0.42009 | 0.42009 | 0.0 | 3.95 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.01 Other | | 0.8514 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1487442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487442 -484.37753 -484.37753 -56.175072 108.21045 1.0215228 -277.75718 -484.37753 0 1487500 -484.37767 -484.37767 5.9264399 22.33343 12.404164 -16.958274 -484.37767 0 1487600 -484.37768 -484.37768 -0.35052979 0.87563765 -2.6150235 0.68779652 -484.37768 0 1487700 -484.37768 -484.37768 -0.70744164 -0.43924205 -0.51581663 -1.1672663 -484.37768 0 1487800 -484.37768 -484.37768 0.0029579159 0.037198471 0.2061014 -0.23442612 -484.37768 0 1487900 -484.37768 -484.37768 0.0023382582 0.0031213273 0.0023185579 0.0015748895 -484.37768 0 1488000 -484.37768 -484.37768 2.2312189e-07 -2.5515962e-06 2.3787714e-06 8.4219053e-07 -484.37768 0 1488100 -484.37768 -484.37768 -1.0220722e-08 -5.1158093e-08 2.1149289e-08 -6.5336314e-10 -484.37768 0 1488199 -484.37768 -484.37768 1.4340663e-08 -2.3506029e-08 -2.4928342e-09 6.9020854e-08 -484.37768 0 Loop time of 14.6657 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.377528111 -484.377680136 -484.377680136 Force two-norm initial, final = 0.24845 6.00817e-11 Force max component initial, final = 0.22133 5.49998e-11 Final line search alpha, max atom move = 1 5.49998e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 89.77 Neigh | 0.32448 | 0.32448 | 0.32448 | 0.0 | 2.21 Comm | 0.32457 | 0.32457 | 0.32457 | 0.0 | 2.21 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.01 Other | | 0.8485 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1488199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488199 -484.43393 -484.43393 -122.31118 252.54473 10.084223 -629.56248 -484.43393 0 1488200 -484.43399 -484.43399 81.793047 108.59415 42.992069 93.79292 -484.43399 0 1488300 -484.43465 -484.43465 -3.3689916 2.7764169 0.34951765 -13.232909 -484.43465 0 1488400 -484.43465 -484.43465 2.8042989 6.0378832 1.8482952 0.52671825 -484.43465 0 1488500 -484.43465 -484.43465 0.049000935 0.017711533 -0.014194418 0.14348569 -484.43465 0 1488600 -484.43465 -484.43465 -0.0012263948 -0.002306021 -0.0018941503 0.00052098677 -484.43465 0 1488700 -484.43465 -484.43465 -2.0029352e-05 -3.9565461e-05 -5.6611308e-05 3.6088713e-05 -484.43465 0 1488800 -484.43465 -484.43465 5.6395149e-08 3.7978147e-06 -3.568286e-06 -6.0343323e-08 -484.43465 0 1488900 -484.43465 -484.43465 -4.605515e-08 -3.533735e-08 3.0586909e-08 -1.3341501e-07 -484.43465 0 1489000 -484.43465 -484.43465 -8.309021e-09 -1.8285583e-08 -1.4212488e-08 7.5710077e-09 -484.43465 0 1489073 -484.43465 -484.43465 1.0776997e-09 2.1800265e-10 -2.6701564e-09 5.6852527e-09 -484.43465 0 Loop time of 17.1328 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.433931888 -484.43465271 -484.43465271 Force two-norm initial, final = 0.563198 5.97285e-12 Force max component initial, final = 0.501643 4.53025e-12 Final line search alpha, max atom move = 1 4.53025e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.912 | 14.912 | 14.912 | 0.0 | 87.04 Neigh | 0.50054 | 0.50054 | 0.50054 | 0.0 | 2.92 Comm | 0.42549 | 0.42549 | 0.42549 | 0.0 | 2.48 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.01 Other | | 1.293 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1489073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489073 -484.52127 -484.52127 -198.06195 359.61611 17.861737 -971.6637 -484.52127 0 1489100 -484.52277 -484.52277 49.463518 65.833401 -8.512889 91.070042 -484.52277 0 1489200 -484.52298 -484.52298 -3.7493142 3.2993769 -9.5998031 -4.9475163 -484.52298 0 1489300 -484.52298 -484.52298 0.14151036 -0.017130477 0.3142073 0.12745425 -484.52298 0 1489400 -484.52298 -484.52298 0.11293978 -0.022474612 0.31027459 0.051019365 -484.52298 0 1489500 -484.52298 -484.52298 0.00072921809 0.014650988 0.0092401759 -0.02170351 -484.52298 0 1489600 -484.52298 -484.52298 1.9709696e-06 -3.7437533e-06 -1.2672883e-06 1.092395e-05 -484.52298 0 1489690 -484.52298 -484.52298 5.9338172e-09 2.1745942e-08 -6.7734767e-09 2.8289862e-09 -484.52298 0 Loop time of 12.3077 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 = -484.521272766 -484.52298482 -484.52298482 Force two-norm initial, final = 0.860377 3.02008e-11 Force max component initial, final = 0.774161 1.73215e-11 Final line search alpha, max atom move = 1 1.73215e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.966 | 10.966 | 10.966 | 0.0 | 89.10 Neigh | 0.5 | 0.5 | 0.5 | 0.0 | 4.06 Comm | 0.27153 | 0.27153 | 0.27153 | 0.0 | 2.21 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.01 Other | | 0.5685 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 68 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 : 1489690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489690 -484.63815 -484.63815 -264.96872 460.62459 26.550033 -1282.0808 -484.63815 0 1489700 -484.64037 -484.64037 140.21904 403.18256 -301.24988 318.72444 -484.64037 0 1489800 -484.64116 -484.64116 0.75492772 -1.7243278 19.959812 -15.970701 -484.64116 0 1489900 -484.64118 -484.64118 -2.9583327 -0.37456949 -6.0703366 -2.4300921 -484.64118 0 1490000 -484.64118 -484.64118 -0.54554635 -2.1784947 -0.73322795 1.2750836 -484.64118 0 1490100 -484.64118 -484.64118 0.0043127554 0.0127496 0.016751301 -0.016562635 -484.64118 0 1490200 -484.64118 -484.64118 7.3213723e-05 -0.00081342189 0.0015170179 -0.00048395483 -484.64118 0 1490300 -484.64118 -484.64118 2.5262802e-05 5.7317867e-05 0.00015985312 -0.00014138259 -484.64118 0 1490306 -484.64118 -484.64118 5.1886377e-05 7.9706378e-05 4.0079091e-05 3.5873662e-05 -484.64118 0 Loop time of 12.236 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.638151717 -484.641176002 -484.641176002 Force two-norm initial, final = 1.1318 1.14691e-07 Force max component initial, final = 1.02133 6.34744e-08 Final line search alpha, max atom move = 1 6.34744e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.926 | 10.926 | 10.926 | 0.0 | 89.29 Neigh | 0.48673 | 0.48673 | 0.48673 | 0.0 | 3.98 Comm | 0.17268 | 0.17268 | 0.17268 | 0.0 | 1.41 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.01 Other | | 0.649 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1490306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490306 -484.78234 -484.78234 -325.29081 561.78285 34.08858 -1571.7439 -484.78234 0 1490400 -484.78686 -484.78686 64.911823 37.903177 55.469628 101.36266 -484.78686 0 1490500 -484.78692 -484.78692 4.8942717 5.8105795 -0.064277759 8.9365133 -484.78692 0 1490600 -484.78692 -484.78692 4.4182545 6.9496419 2.3225115 3.98261 -484.78692 0 1490700 -484.78692 -484.78692 -0.2961505 0.5065293 -0.45935619 -0.9356246 -484.78692 0 1490800 -484.78692 -484.78692 -0.065387545 -0.079955454 -0.029122667 -0.087084515 -484.78692 0 1490900 -484.78692 -484.78692 -0.014572197 -0.008084374 -0.034004821 -0.0016273971 -484.78692 0 1491000 -484.78692 -484.78692 -0.0017510831 -0.0012839032 -0.0026282486 -0.0013410974 -484.78692 0 1491100 -484.78692 -484.78692 7.8826689e-07 2.0328919e-06 -5.092135e-07 8.4112224e-07 -484.78692 0 1491200 -484.78692 -484.78692 -3.062864e-08 -1.3751147e-08 -4.7652249e-08 -3.0482525e-08 -484.78692 0 1491300 -484.78692 -484.78692 5.5303011e-09 5.1612704e-09 2.912926e-09 8.5167068e-09 -484.78692 0 1491354 -484.78692 -484.78692 -1.0256375e-08 -2.31384e-08 -1.6374955e-08 8.7442286e-09 -484.78692 0 Loop time of 20.5221 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.7823385 -484.786921644 -484.786921644 Force two-norm initial, final = 1.38611 2.39072e-11 Force max component initial, final = 1.25183 1.84211e-11 Final line search alpha, max atom move = 1 1.84211e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 88.80 Neigh | 0.58782 | 0.58782 | 0.58782 | 0.0 | 2.86 Comm | 0.48942 | 0.48942 | 0.48942 | 0.0 | 2.38 Output | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.10 Modify | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.01 Other | | 1.198 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1491354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491354 -484.9505 -484.9505 -356.09307 650.33266 65.203824 -1783.8157 -484.9505 0 1491400 -484.95617 -484.95617 -13.577118 61.878835 -179.31761 76.70742 -484.95617 0 1491500 -484.95663 -484.95663 -5.6673009 -4.7485118 -0.47889765 -11.774493 -484.95663 0 1491600 -484.95664 -484.95664 0.81498506 1.2072794 1.1138789 0.12379693 -484.95664 0 1491700 -484.95664 -484.95664 0.01791278 0.12420884 0.033803866 -0.10427436 -484.95664 0 1491800 -484.95664 -484.95664 -0.037099382 -0.043712755 -0.015863215 -0.051722175 -484.95664 0 1491900 -484.95664 -484.95664 0.0052385262 0.0043273143 0.0093106648 0.0020775993 -484.95664 0 1492000 -484.95664 -484.95664 -4.3003322e-05 -2.7323951e-05 -9.1408312e-05 -1.0277702e-05 -484.95664 0 1492100 -484.95664 -484.95664 -3.4787182e-06 1.5599376e-05 -2.4531993e-05 -1.5035378e-06 -484.95664 0 Loop time of 14.9372 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.950496335 -484.956644834 -484.956644834 Force two-norm initial, final = 1.57856 2.32728e-08 Force max component initial, final = 1.42039 1.95301e-08 Final line search alpha, max atom move = 1 1.95301e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.764 | 12.764 | 12.764 | 0.0 | 85.45 Neigh | 0.86852 | 0.86852 | 0.86852 | 0.0 | 5.81 Comm | 0.41465 | 0.41465 | 0.41465 | 0.0 | 2.78 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.01 Other | | 0.8885 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1492100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492100 -485.13845 -485.13845 -394.12905 664.06488 100.13615 -1946.5882 -485.13845 0 1492200 -485.14585 -485.14585 -76.579064 -26.65028 -118.25784 -84.829076 -485.14585 0 1492300 -485.14595 -485.14595 7.5226499 15.727007 -2.4858835 9.3268266 -485.14595 0 1492400 -485.14595 -485.14595 3.034682 6.3924316 1.6771529 1.0344614 -485.14595 0 1492500 -485.14595 -485.14595 -1.008482 -1.7686024 0.014269359 -1.271113 -485.14595 0 1492600 -485.14595 -485.14595 -0.048290278 -0.44276932 0.028555953 0.26934254 -485.14595 0 1492700 -485.14595 -485.14595 -0.25957323 -0.41458431 -0.15946141 -0.20467395 -485.14595 0 1492800 -485.14595 -485.14595 -0.072282601 -0.1717709 -0.093222291 0.048145387 -485.14595 0 1492900 -485.14595 -485.14595 0.00025457968 -0.0012376739 1.1986174e-05 0.0019894267 -485.14595 0 1493000 -485.14595 -485.14595 3.4960132e-05 1.9170362e-05 4.380221e-05 4.1907824e-05 -485.14595 0 1493100 -485.14595 -485.14595 -5.4039074e-08 -5.8463412e-08 -3.8596955e-08 -6.5056857e-08 -485.14595 0 1493145 -485.14595 -485.14595 -3.9139625e-08 -6.5486872e-08 8.8962966e-09 -6.0828301e-08 -485.14595 0 Loop time of 20.759 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.138448049 -485.145952746 -485.145952746 Force two-norm initial, final = 1.71309 7.20835e-11 Force max component initial, final = 1.54957 5.21034e-11 Final line search alpha, max atom move = 1 5.21034e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.854 | 17.854 | 17.854 | 0.0 | 86.01 Neigh | 0.87276 | 0.87276 | 0.87276 | 0.0 | 4.20 Comm | 0.56213 | 0.56213 | 0.56213 | 0.0 | 2.71 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0022895 | 0.0022895 | 0.0022895 | 0.0 | 0.01 Other | | 1.467 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 112 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 : 1493145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493145 -485.33936 -485.33936 -432.51086 626.54074 139.36298 -2063.4363 -485.33936 0 1493200 -485.34736 -485.34736 -65.71275 18.23524 -119.55267 -95.820816 -485.34736 0 1493300 -485.34788 -485.34788 39.941275 20.798118 34.706598 64.319108 -485.34788 0 1493400 -485.34789 -485.34789 1.6712408 1.7719011 1.1486163 2.093205 -485.34789 0 1493500 -485.34789 -485.34789 -0.96719282 -0.96515606 -0.69023469 -1.2461877 -485.34789 0 1493600 -485.34789 -485.34789 -0.00025146649 -0.0064099906 0.0060236875 -0.00036809633 -485.34789 0 1493653 -485.34789 -485.34789 0.0004041233 0.00019728049 0.00042746148 0.00058762794 -485.34789 0 Loop time of 10.4565 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.339356235 -485.347892699 -485.347892699 Force two-norm initial, final = 1.79871 6.20977e-07 Force max component initial, final = 1.64211 4.67729e-07 Final line search alpha, max atom move = 1 4.67729e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6412 | 8.6412 | 8.6412 | 0.0 | 82.64 Neigh | 0.80849 | 0.80849 | 0.80849 | 0.0 | 7.73 Comm | 0.34286 | 0.34286 | 0.34286 | 0.0 | 3.28 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.01 Other | | 0.6626 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493653 -485.54476 -485.54476 -428.02225 572.44524 190.44213 -2046.9541 -485.54476 0 1493700 -485.55308 -485.55308 -40.066092 34.897376 -83.493384 -71.602267 -485.55308 0 1493800 -485.5535 -485.5535 3.7313385 10.040632 7.09742 -5.9440365 -485.5535 0 1493900 -485.55351 -485.55351 2.4151306 3.3998699 2.2600387 1.5854832 -485.55351 0 1494000 -485.55351 -485.55351 -0.092388257 0.14219819 -1.2670732 0.84771024 -485.55351 0 1494100 -485.55351 -485.55351 -0.11782683 -0.14631772 -0.029794564 -0.17736821 -485.55351 0 1494200 -485.55351 -485.55351 -0.00063516479 -0.0015472006 0.0039958726 -0.0043541664 -485.55351 0 1494300 -485.55351 -485.55351 1.1315276e-05 1.1535309e-05 1.1703164e-05 1.0707355e-05 -485.55351 0 1494327 -485.55351 -485.55351 -2.5668366e-05 -3.4717025e-05 -3.2814531e-05 -9.4735423e-06 -485.55351 0 Loop time of 13.5118 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.54475509 -485.553509328 -485.553509328 Force two-norm initial, final = 1.7795 3.95075e-08 Force max component initial, final = 1.6285 2.76051e-08 Final line search alpha, max atom move = 1 2.76051e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 85.73 Neigh | 0.71532 | 0.71532 | 0.71532 | 0.0 | 5.29 Comm | 0.25324 | 0.25324 | 0.25324 | 0.0 | 1.87 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 0.9581 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494327 -485.74414 -485.74414 -419.41366 443.23311 253.77597 -1955.2501 -485.74414 0 1494400 -485.75215 -485.75215 46.570093 4.8454738 -52.912788 187.77759 -485.75215 0 1494500 -485.75235 -485.75235 4.667942 7.5160448 5.6565078 0.83127344 -485.75235 0 1494600 -485.75236 -485.75236 -6.209189 -6.1703395 -9.2229359 -3.2342917 -485.75236 0 1494700 -485.75236 -485.75236 1.5799864 2.0738511 0.38430404 2.2818039 -485.75236 0 1494800 -485.75236 -485.75236 0.50344203 0.78402594 -0.26809165 0.99439181 -485.75236 0 1494900 -485.75236 -485.75236 0.38766979 -0.018804423 0.013427011 1.1683868 -485.75236 0 1495000 -485.75236 -485.75236 0.21707188 -0.042789317 0.27350382 0.42050113 -485.75236 0 1495100 -485.75236 -485.75236 -0.0080620424 -0.010109174 -0.0083291542 -0.0057477989 -485.75236 0 1495200 -485.75236 -485.75236 -9.3216793e-05 -5.8184431e-05 -8.9541699e-05 -0.00013192425 -485.75236 0 1495300 -485.75236 -485.75236 -1.8492098e-07 1.5087717e-07 -4.113883e-07 -2.9425182e-07 -485.75236 0 1495400 -485.75236 -485.75236 3.6707864e-08 6.8137888e-08 2.8525981e-08 1.3459723e-08 -485.75236 0 1495434 -485.75236 -485.75236 1.50299e-08 1.8498269e-08 3.4909257e-09 2.3100505e-08 -485.75236 0 Loop time of 22.4922 on 1 procs for 1107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.744144299 -485.752357569 -485.752357569 Force two-norm initial, final = 1.68728 2.43096e-11 Force max component initial, final = 1.55509 1.83767e-11 Final line search alpha, max atom move = 1 1.83767e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.955 | 18.955 | 18.955 | 0.0 | 84.27 Neigh | 1.3039 | 1.3039 | 1.3039 | 0.0 | 5.80 Comm | 0.7082 | 0.7082 | 0.7082 | 0.0 | 3.15 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.0023894 | 0.0023894 | 0.0023894 | 0.0 | 0.01 Other | | 1.522 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495434 -485.92575 -485.92575 -359.4921 323.44885 334.58576 -1736.5109 -485.92575 0 1495500 -485.93228 -485.93228 -36.593941 -67.833639 -13.755394 -28.19279 -485.93228 0 1495600 -485.93241 -485.93241 0.56186188 -0.71344445 1.907002 0.4920281 -485.93241 0 1495700 -485.93242 -485.93242 -0.061309447 -0.20444058 0.028252879 -0.0077406398 -485.93242 0 1495800 -485.93242 -485.93242 0.0070421151 0.034032049 -0.044325576 0.031419873 -485.93242 0 1495900 -485.93242 -485.93242 -0.0006924505 0.0015429922 0.0041201339 -0.0077404776 -485.93242 0 1496000 -485.93242 -485.93242 -3.7100479e-05 -7.1647253e-05 -5.4567075e-05 1.4912892e-05 -485.93242 0 1496042 -485.93242 -485.93242 -1.7039814e-05 -2.0357305e-05 -1.7225841e-05 -1.3536297e-05 -485.93242 0 Loop time of 12.1623 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.925751637 -485.932415376 -485.932415376 Force two-norm initial, final = 1.50256 3.83201e-08 Force max component initial, final = 1.38073 1.61798e-08 Final line search alpha, max atom move = 1 1.61798e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 87.20 Neigh | 0.54957 | 0.54957 | 0.54957 | 0.0 | 4.52 Comm | 0.2511 | 0.2511 | 0.2511 | 0.0 | 2.06 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.01 Other | | 0.7541 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1496042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496042 -486.07684 -486.07684 -328.30992 77.135224 398.42596 -1460.4909 -486.07684 0 1496100 -486.08144 -486.08144 16.851946 86.479689 -33.497132 -2.4267198 -486.08144 0 1496200 -486.08154 -486.08154 1.0257047 -1.0559683 9.0143512 -4.8812687 -486.08154 0 1496300 -486.08155 -486.08155 -0.86110752 -0.91232863 -1.4617693 -0.20922462 -486.08155 0 1496400 -486.08155 -486.08155 -0.37494799 -0.55108127 -0.55723805 -0.016524654 -486.08155 0 1496500 -486.08155 -486.08155 -0.022192504 -0.18877492 0.057064117 0.065133293 -486.08155 0 1496600 -486.08155 -486.08155 -0.00055264577 -0.0031573507 0.0037558808 -0.0022564674 -486.08155 0 1496700 -486.08155 -486.08155 -4.5371651e-05 -4.0455278e-05 -0.00016183209 6.6172418e-05 -486.08155 0 1496719 -486.08155 -486.08155 8.4652116e-05 -3.6733215e-05 9.2337935e-05 0.00019835163 -486.08155 0 Loop time of 13.4984 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.076842845 -486.081545903 -486.081545903 Force two-norm initial, final = 1.26517 1.84389e-07 Force max component initial, final = 1.16099 1.57704e-07 Final line search alpha, max atom move = 1 1.57704e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 87.91 Neigh | 0.58556 | 0.58556 | 0.58556 | 0.0 | 4.34 Comm | 0.42393 | 0.42393 | 0.42393 | 0.0 | 3.14 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.01 Other | | 0.6201 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1496719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496719 -486.18733 -486.18733 -237.90321 -156.02441 497.21372 -1054.899 -486.18733 0 1496800 -486.18978 -486.18978 -7.5206441 -95.362178 58.705384 14.094861 -486.18978 0 1496900 -486.18984 -486.18984 1.9051332 -9.7197604 8.6714851 6.7636749 -486.18984 0 1497000 -486.18984 -486.18984 0.4336301 0.044613019 0.31567087 0.94060641 -486.18984 0 1497100 -486.18984 -486.18984 0.033064883 0.044114269 0.010709137 0.044371245 -486.18984 0 1497200 -486.18984 -486.18984 0.033008136 0.047975618 0.056018255 -0.0049694648 -486.18984 0 1497300 -486.18984 -486.18984 0.0079922766 -0.0028069065 0.0056692121 0.021114524 -486.18984 0 1497303 -486.18984 -486.18984 -0.0051068601 0.00022882828 -0.0081999261 -0.0073494826 -486.18984 0 Loop time of 11.7243 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 = -486.187327314 -486.189841613 -486.189841613 Force two-norm initial, final = 0.976701 1.56677e-05 Force max component initial, final = 0.838398 6.51502e-06 Final line search alpha, max atom move = 1 6.51502e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 85.81 Neigh | 0.53829 | 0.53829 | 0.53829 | 0.0 | 4.59 Comm | 0.36743 | 0.36743 | 0.36743 | 0.0 | 3.13 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.7568 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1497303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497303 -486.25063 -486.25063 -115.61358 -339.25648 575.46372 -583.04798 -486.25063 0 1497400 -486.2515 -486.2515 3.8633973 6.4245759 4.8907994 0.27481675 -486.2515 0 1497500 -486.2515 -486.2515 -0.039683922 -2.3441864 3.9029517 -1.677817 -486.2515 0 1497600 -486.2515 -486.2515 -0.21528493 -0.12516747 -0.48658623 -0.034101086 -486.2515 0 1497700 -486.2515 -486.2515 0.39285828 0.26231888 0.45771082 0.45854514 -486.2515 0 1497800 -486.2515 -486.2515 0.0010737489 0.0010467025 0.0011113797 0.0010631646 -486.2515 0 1497900 -486.2515 -486.2515 0.00015182899 -0.00032370724 -0.00022861625 0.0010078105 -486.2515 0 1498000 -486.2515 -486.2515 4.1284629e-05 -0.00026240105 0.00028450316 0.00010175178 -486.2515 0 1498100 -486.2515 -486.2515 6.6939981e-08 1.3357976e-07 1.1897979e-07 -5.1739608e-08 -486.2515 0 1498122 -486.2515 -486.2515 8.6782381e-08 -8.3671055e-08 1.9759269e-07 1.4642551e-07 -486.2515 0 Loop time of 15.8523 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.250626506 -486.251497289 -486.251497289 Force two-norm initial, final = 0.722993 2.11058e-10 Force max component initial, final = 0.463322 1.56974e-10 Final line search alpha, max atom move = 1 1.56974e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.96 | 13.96 | 13.96 | 0.0 | 88.06 Neigh | 0.30955 | 0.30955 | 0.30955 | 0.0 | 1.95 Comm | 0.3615 | 0.3615 | 0.3615 | 0.0 | 2.28 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.01 Other | | 1.219 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1498122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498122 -486.26622 -486.26622 -57.55523 -614.56653 599.77583 -157.87498 -486.26622 0 1498200 -486.26642 -486.26642 -2.5827998 -0.38132694 1.910478 -9.2775506 -486.26642 0 1498300 -486.26643 -486.26643 -0.26065686 1.0853239 4.4522303 -6.3195248 -486.26643 0 1498400 -486.26643 -486.26643 0.021687793 0.021405497 0.029094052 0.014563828 -486.26643 0 1498500 -486.26643 -486.26643 0.00034223723 0.003435754 -0.00096007811 -0.0014489642 -486.26643 0 1498600 -486.26643 -486.26643 -3.6272813e-08 -9.6140071e-08 3.1990059e-08 -4.4668428e-08 -486.26643 0 1498700 -486.26643 -486.26643 1.7633003e-09 2.4558905e-09 -8.7428755e-09 1.1576886e-08 -486.26643 0 1498777 -486.26643 -486.26643 -2.9685118e-09 -9.1712883e-10 -9.4484117e-09 1.460005e-09 -486.26643 0 Loop time of 12.5407 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.26622209 -486.26642683 -486.26642683 Force two-norm initial, final = 0.695664 1.00587e-11 Force max component initial, final = 0.488336 7.50561e-12 Final line search alpha, max atom move = 1 7.50561e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 93.01 Neigh | 0.091594 | 0.091594 | 0.091594 | 0.0 | 0.73 Comm | 0.27279 | 0.27279 | 0.27279 | 0.0 | 2.18 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.01 Other | | 0.5103 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1498777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498777 -486.23928 -486.23928 57.385175 -761.93824 663.1697 270.92407 -486.23928 0 1498800 -486.23962 -486.23962 16.439853 36.010165 -0.19505518 13.504449 -486.23962 0 1498900 -486.23964 -486.23964 -0.35624477 1.8552742 -3.4396024 0.51559391 -486.23964 0 1499000 -486.23964 -486.23964 0.46967736 1.1187325 -1.3377363 1.6280359 -486.23964 0 1499100 -486.23964 -486.23964 0.074167604 0.54643154 0.66408197 -0.9880107 -486.23964 0 1499200 -486.23964 -486.23964 0.022479131 0.058437131 -0.91220197 0.92120223 -486.23964 0 1499300 -486.23964 -486.23964 -7.210668e-06 0.00011261034 5.2238229e-05 -0.00018648057 -486.23964 0 1499400 -486.23964 -486.23964 -3.3788341e-06 -5.0698002e-06 -5.503671e-06 4.3696896e-07 -486.23964 0 1499500 -486.23964 -486.23964 6.2141219e-09 5.7404208e-08 -4.7036799e-08 8.2749566e-09 -486.23964 0 1499600 -486.23964 -486.23964 2.6049376e-09 -5.0077545e-09 -4.4872576e-10 1.3271293e-08 -486.23964 0 1499700 -486.23964 -486.23964 -5.5147829e-09 9.1480144e-11 -4.0398581e-09 -1.2595971e-08 -486.23964 0 1499710 -486.23964 -486.23964 -3.6527376e-09 -3.0573154e-09 -5.2931692e-09 -2.6077283e-09 -486.23964 0 Loop time of 18.0366 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.23928245 -486.239641133 -486.239641133 Force two-norm initial, final = 0.834792 5.83805e-12 Force max component initial, final = 0.605419 4.20481e-12 Final line search alpha, max atom move = 1 4.20481e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.26 | 16.26 | 16.26 | 0.0 | 90.15 Neigh | 0.27843 | 0.27843 | 0.27843 | 0.0 | 1.54 Comm | 0.28487 | 0.28487 | 0.28487 | 0.0 | 1.58 Output | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.12 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.01 Other | | 1.19 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1499710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499710 -486.17912 -486.17912 127.81034 -876.06157 668.54264 590.94996 -486.17912 0 1499800 -486.1801 -486.1801 2.505925 -2.6944619 4.6683258 5.5439111 -486.1801 0 1499900 -486.1801 -486.1801 1.6769428 2.7180947 0.22775571 2.084978 -486.1801 0 1500000 -486.1801 -486.1801 0.84654092 1.2228654 1.0088963 0.30786103 -486.1801 0 1500100 -486.1801 -486.1801 0.11280013 0.24550939 0.20979073 -0.11689975 -486.1801 0 1500200 -486.1801 -486.1801 0.000244172 -0.00015468072 0.0002646297 0.00062256703 -486.1801 0 1500300 -486.1801 -486.1801 5.1662034e-06 8.5659207e-06 -1.0010161e-06 7.9337057e-06 -486.1801 0 1500400 -486.1801 -486.1801 1.698971e-07 3.4282375e-07 3.4770056e-07 -1.8083302e-07 -486.1801 0 1500500 -486.1801 -486.1801 6.7554364e-09 2.0325474e-09 3.3913223e-09 1.484244e-08 -486.1801 0 1500522 -486.1801 -486.1801 -7.8466739e-09 -1.1322338e-08 -1.1243241e-08 -9.7444341e-10 -486.1801 0 Loop time of 15.6496 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.179118425 -486.180098036 -486.180098036 Force two-norm initial, final = 1.00683 1.75908e-11 Force max component initial, final = 0.696121 9.00061e-12 Final line search alpha, max atom move = 1 9.00061e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.048 | 14.048 | 14.048 | 0.0 | 89.76 Neigh | 0.19659 | 0.19659 | 0.19659 | 0.0 | 1.26 Comm | 0.42444 | 0.42444 | 0.42444 | 0.0 | 2.71 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.9788 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1500522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500522 -486.25218 -486.25218 -155.02145 7.0965603 225.87302 -698.03392 -486.25218 0 1500600 -486.25327 -486.25327 -65.668499 -169.04428 25.493577 -53.45479 -486.25327 0 1500700 -486.2533 -486.2533 -1.5552572 1.4225377 -1.2315544 -4.8567549 -486.2533 0 1500800 -486.2533 -486.2533 -0.097393987 0.20902943 -0.31772027 -0.18349112 -486.2533 0 1500900 -486.2533 -486.2533 -0.031572456 -0.0048779878 -0.067135568 -0.022703811 -486.2533 0 1501000 -486.2533 -486.2533 0.0030424951 0.0072888636 -0.014762906 0.016601528 -486.2533 0 1501100 -486.2533 -486.2533 -0.00049962474 -0.001170736 -0.00024028297 -8.7855297e-05 -486.2533 0 1501200 -486.2533 -486.2533 -0.0010655775 -0.0010971286 -0.0012650361 -0.00083456797 -486.2533 0 1501300 -486.2533 -486.2533 -4.0628109e-08 -3.4256531e-08 -3.2925551e-08 -5.4702244e-08 -486.2533 0 1501379 -486.2533 -486.2533 -3.874562e-09 -2.9905016e-08 9.6897658e-09 8.5915641e-09 -486.2533 0 Loop time of 16.7418 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.252180994 -486.253298319 -486.253298319 Force two-norm initial, final = 0.613068 2.92523e-11 Force max component initial, final = 0.554699 2.37622e-11 Final line search alpha, max atom move = 1 2.37622e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.614 | 14.614 | 14.614 | 0.0 | 87.29 Neigh | 0.42284 | 0.42284 | 0.42284 | 0.0 | 2.53 Comm | 0.47183 | 0.47183 | 0.47183 | 0.0 | 2.82 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.13 Other | | 1.21 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1501379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501379 -486.18141 -486.18141 157.13474 -928.73723 704.39205 695.7494 -486.18141 0 1501400 -486.18258 -486.18258 -8.7193429 -5.1626814 -11.068225 -9.9271229 -486.18258 0 1501500 -486.18269 -486.18269 6.5757273 1.491554 2.989653 15.245975 -486.18269 0 1501600 -486.18269 -486.18269 -0.75646225 -1.3636675 -0.80149726 -0.10422202 -486.18269 0 1501700 -486.18269 -486.18269 -0.29774594 0.047601153 -0.041138857 -0.89970013 -486.18269 0 1501800 -486.18269 -486.18269 -0.00041355891 -0.0082907439 0.0069138078 0.00013625938 -486.18269 0 1501900 -486.18269 -486.18269 7.5445775e-05 0.00013556077 -4.8300164e-06 9.5606572e-05 -486.18269 0 1502000 -486.18269 -486.18269 2.4029516e-07 6.340613e-07 -1.2757164e-07 2.1439583e-07 -486.18269 0 1502100 -486.18269 -486.18269 2.7863817e-09 -5.2481847e-10 2.8310437e-09 6.0529199e-09 -486.18269 0 1502171 -486.18269 -486.18269 -4.1629809e-09 1.9162437e-09 -1.2189625e-08 -2.2155611e-09 -486.18269 0 Loop time of 15.4675 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 = -486.18141473 -486.182693394 -486.182693394 Force two-norm initial, final = 1.09526 1.01665e-11 Force max component initial, final = 0.737964 9.68393e-12 Final line search alpha, max atom move = 1 9.68393e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 88.85 Neigh | 0.36044 | 0.36044 | 0.36044 | 0.0 | 2.33 Comm | 0.31603 | 0.31603 | 0.31603 | 0.0 | 2.04 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.13 Modify | 0.042496 | 0.042496 | 0.042496 | 0.0 | 0.27 Other | | 0.9846 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1502171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502171 -486.09886 -486.09886 183.4555 -909.26641 635.02819 824.60474 -486.09886 0 1502200 -486.10037 -486.10037 118.7757 117.5388 166.19357 72.594727 -486.10037 0 1502300 -486.10047 -486.10047 -5.0965092 -6.3411309 -1.1723118 -7.7760848 -486.10047 0 1502400 -486.10048 -486.10048 0.38898405 5.609621 2.4089208 -6.8515897 -486.10048 0 1502500 -486.10048 -486.10048 -0.19957074 -0.67278839 -1.1526712 1.2267474 -486.10048 0 1502600 -486.10048 -486.10048 -0.0090592167 0.035326437 -0.050518144 -0.011985943 -486.10048 0 1502700 -486.10048 -486.10048 -0.010760218 -0.003894099 -0.011775069 -0.016611485 -486.10048 0 1502741 -486.10048 -486.10048 0.003885109 0.013778923 0.00031748005 -0.0024410763 -486.10048 0 Loop time of 11.2247 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 = -486.098858688 -486.100476261 -486.100476261 Force two-norm initial, final = 1.12022 1.47551e-05 Force max component initial, final = 0.722558 1.09545e-05 Final line search alpha, max atom move = 1 1.09545e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6943 | 9.6943 | 9.6943 | 0.0 | 86.37 Neigh | 0.30688 | 0.30688 | 0.30688 | 0.0 | 2.73 Comm | 0.36272 | 0.36272 | 0.36272 | 0.0 | 3.23 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.01 Other | | 0.8594 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1502741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502741 -486.01562 -486.01562 191.52573 -821.2024 551.95814 843.82146 -486.01562 0 1502800 -486.01719 -486.01719 -5.444318 -9.1326667 -13.860711 6.6604236 -486.01719 0 1502900 -486.01722 -486.01722 -2.2312262 -1.6144845 -3.1635534 -1.9156407 -486.01722 0 1503000 -486.01722 -486.01722 -0.20716537 -0.11203539 -0.71684419 0.20738346 -486.01722 0 1503100 -486.01722 -486.01722 0.12883703 -0.8044264 0.92482544 0.26611206 -486.01722 0 1503200 -486.01722 -486.01722 0.0027291862 0.0019935642 0.0032811377 0.0029128568 -486.01722 0 1503300 -486.01722 -486.01722 0.0017909869 0.00027328819 0.0037157777 0.001383895 -486.01722 0 1503327 -486.01722 -486.01722 0.0003040875 0.00032001783 0.00031658214 0.00027566253 -486.01722 0 Loop time of 11.62 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.015615292 -486.017218037 -486.017218037 Force two-norm initial, final = 1.05726 5.50927e-07 Force max component initial, final = 0.670621 2.54436e-07 Final line search alpha, max atom move = 1 2.54436e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.026 | 10.026 | 10.026 | 0.0 | 86.28 Neigh | 0.58776 | 0.58776 | 0.58776 | 0.0 | 5.06 Comm | 0.30426 | 0.30426 | 0.30426 | 0.0 | 2.62 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.01 Other | | 0.7001 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1503327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503327 -485.94064 -485.94064 175.56434 -688.69627 449.37029 766.01901 -485.94064 0 1503400 -485.94191 -485.94191 1.3948087 -2.682098 4.0131772 2.8533469 -485.94191 0 1503500 -485.94192 -485.94192 -0.39724838 0.94140912 -0.62394458 -1.5092097 -485.94192 0 1503600 -485.94192 -485.94192 0.019325669 -0.42048622 0.41388242 0.064580803 -485.94192 0 1503700 -485.94192 -485.94192 -0.00030296009 -0.00040245383 -0.00014365164 -0.00036277479 -485.94192 0 1503702 -485.94192 -485.94192 -0.0013466076 0.0063759586 -0.01263108 0.0022152986 -485.94192 0 Loop time of 7.57777 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.940637821 -485.941918095 -485.941918095 Force two-norm initial, final = 0.91562 1.14684e-05 Force max component initial, final = 0.608855 1.0039e-05 Final line search alpha, max atom move = 1 1.0039e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4598 | 6.4598 | 6.4598 | 0.0 | 85.25 Neigh | 0.36191 | 0.36191 | 0.36191 | 0.0 | 4.78 Comm | 0.23064 | 0.23064 | 0.23064 | 0.0 | 3.04 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.017159 | 0.017159 | 0.017159 | 0.0 | 0.23 Other | | 0.5081 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1503702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503702 -485.8806 -485.8806 136.26862 -528.58934 338.68982 598.70537 -485.8806 0 1503800 -485.8814 -485.8814 4.9307832 9.1731594 6.4332183 -0.81402798 -485.8814 0 1503900 -485.8814 -485.8814 0.24207382 0.5886293 -0.036324652 0.17391681 -485.8814 0 1504000 -485.8814 -485.8814 -0.056913145 0.0043700161 -0.18760436 0.012494904 -485.8814 0 1504009 -485.8814 -485.8814 -0.00040655034 -0.011170707 0.083999045 -0.074047989 -485.8814 0 Loop time of 6.2566 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.880600926 -485.881402096 -485.881402096 Force two-norm initial, final = 0.708069 9.54614e-05 Force max component initial, final = 0.475918 6.67696e-05 Final line search alpha, max atom move = 1 6.67696e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2159 | 5.2159 | 5.2159 | 0.0 | 83.37 Neigh | 0.35442 | 0.35442 | 0.35442 | 0.0 | 5.66 Comm | 0.24493 | 0.24493 | 0.24493 | 0.0 | 3.91 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.021108 | 0.021108 | 0.021108 | 0.0 | 0.34 Other | | 0.4201 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504009 -485.84031 -485.84031 101.77404 -341.39654 216.21432 430.50434 -485.84031 0 1504100 -485.84069 -485.84069 -6.8362446 -12.083718 -0.30165959 -8.1233557 -485.84069 0 1504200 -485.84069 -485.84069 -0.085902367 0.20529841 -0.098064052 -0.36494146 -485.84069 0 1504300 -485.84069 -485.84069 -0.063131586 0.026247597 0.022415745 -0.2380581 -485.84069 0 1504400 -485.84069 -485.84069 0.027495693 -0.011054089 0.032940717 0.06060045 -485.84069 0 1504500 -485.84069 -485.84069 0.00039521322 0.00083127559 0.00085517141 -0.00050080734 -485.84069 0 1504517 -485.84069 -485.84069 -0.012987479 -0.019346917 -0.01451119 -0.0051043324 -485.84069 0 Loop time of 9.90604 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.840312795 -485.840693269 -485.840693269 Force two-norm initial, final = 0.48192 1.98197e-05 Force max component initial, final = 0.342241 1.5383e-05 Final line search alpha, max atom move = 1 1.5383e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7342 | 8.7342 | 8.7342 | 0.0 | 88.17 Neigh | 0.17576 | 0.17576 | 0.17576 | 0.0 | 1.77 Comm | 0.25444 | 0.25444 | 0.25444 | 0.0 | 2.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.18 Other | | 0.724 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1504517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504517 -485.82259 -485.82259 48.795285 -147.95632 97.333125 197.00905 -485.82259 0 1504600 -485.82267 -485.82267 -2.5566743 -2.8054719 -5.2066487 0.34209778 -485.82267 0 1504700 -485.82267 -485.82267 -3.3541101 -3.8991215 -1.9841987 -4.1790101 -485.82267 0 1504800 -485.82268 -485.82268 1.2093733 1.2979463 0.51889714 1.8112764 -485.82268 0 1504900 -485.82268 -485.82268 0.28957803 -0.017256932 1.0833122 -0.19732118 -485.82268 0 1505000 -485.82268 -485.82268 0.045099208 0.065208995 0.11285632 -0.042767685 -485.82268 0 1505015 -485.82268 -485.82268 -0.0022496967 -0.0049389807 0.0095482814 -0.011358391 -485.82268 0 Loop time of 9.63908 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.822593352 -485.822675704 -485.822675704 Force two-norm initial, final = 0.216461 1.4531e-05 Force max component initial, final = 0.156627 9.03004e-06 Final line search alpha, max atom move = 1 9.03004e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9725 | 8.9725 | 8.9725 | 0.0 | 93.08 Neigh | 0.076157 | 0.076157 | 0.076157 | 0.0 | 0.79 Comm | 0.15818 | 0.15818 | 0.15818 | 0.0 | 1.64 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.01 Other | | 0.4309 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1505015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505015 -485.82841 -485.82841 -1.8834352 70.676369 -24.110256 -52.216418 -485.82841 0 1505100 -485.82843 -485.82843 0.47976379 -0.39440425 -0.57714643 2.410842 -485.82843 0 1505200 -485.82843 -485.82843 0.064007804 0.12327709 -0.082572048 0.15131837 -485.82843 0 1505279 -485.82843 -485.82843 -0.0043597564 -0.0017614194 0.0052696881 -0.016587538 -485.82843 0 Loop time of 5.06738 on 1 procs for 264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.828410652 -485.828428365 -485.828428365 Force two-norm initial, final = 0.0763887 2.50634e-05 Force max component initial, final = 0.0561911 1.31881e-05 Final line search alpha, max atom move = 1 1.31881e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6045 | 4.6045 | 4.6045 | 0.0 | 90.86 Neigh | 0.023058 | 0.023058 | 0.023058 | 0.0 | 0.46 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 2.18 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.01 Other | | 0.3288 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1505279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505279 -485.85723 -485.85723 -50.800643 267.45296 -134.87391 -284.98098 -485.85723 0 1505300 -485.8574 -485.8574 7.3006334 7.1175044 -23.268766 38.053162 -485.8574 0 1505400 -485.85743 -485.85743 -0.99373029 -0.70487451 -2.4367577 0.16044131 -485.85743 0 1505500 -485.85743 -485.85743 -0.21065337 0.6730311 -1.7419266 0.43693534 -485.85743 0 1505600 -485.85743 -485.85743 -0.17166511 0.12717734 -0.48511896 -0.15705371 -485.85743 0 1505700 -485.85743 -485.85743 -0.0019767857 -0.025079155 0.034259335 -0.015110537 -485.85743 0 1505739 -485.85743 -485.85743 0.00033475874 0.00053400444 0.00020738821 0.00026288358 -485.85743 0 Loop time of 9.08903 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 = -485.857232794 -485.857426509 -485.857426509 Force two-norm initial, final = 0.338067 1.07624e-06 Force max component initial, final = 0.226573 4.24508e-07 Final line search alpha, max atom move = 1 4.24508e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9628 | 7.9628 | 7.9628 | 0.0 | 87.61 Neigh | 0.33068 | 0.33068 | 0.33068 | 0.0 | 3.64 Comm | 0.19468 | 0.19468 | 0.19468 | 0.0 | 2.14 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.037796 | 0.037796 | 0.037796 | 0.0 | 0.42 Other | | 0.5629 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1505739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505739 -485.90719 -485.90719 -115.85713 429.57733 -291.48414 -485.66458 -485.90719 0 1505800 -485.90774 -485.90774 3.8465011 1.4697096 -1.4416058 11.511399 -485.90774 0 1505900 -485.90776 -485.90776 -0.1982257 1.3484713 0.85646063 -2.799609 -485.90776 0 1506000 -485.90776 -485.90776 -0.37756344 -0.72376551 -0.12130174 -0.28762308 -485.90776 0 1506048 -485.90776 -485.90776 -0.019007394 -0.068028369 0.085929176 -0.07492299 -485.90776 0 Loop time of 6.28692 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.907194558 -485.907758442 -485.907758442 Force two-norm initial, final = 0.580902 0.000107271 Force max component initial, final = 0.386114 6.83175e-05 Final line search alpha, max atom move = 1 6.83175e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4104 | 5.4104 | 5.4104 | 0.0 | 86.06 Neigh | 0.34999 | 0.34999 | 0.34999 | 0.0 | 5.57 Comm | 0.14263 | 0.14263 | 0.14263 | 0.0 | 2.27 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.01 Other | | 0.3831 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1506048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506048 -485.97466 -485.97466 -144.29582 607.31206 -390.78148 -649.41804 -485.97466 0 1506100 -485.97563 -485.97563 -1.8255764 6.2455426 1.2298082 -12.95208 -485.97563 0 1506200 -485.97567 -485.97567 -0.57976617 -1.0320521 -0.67245665 -0.034789768 -485.97567 0 1506300 -485.97567 -485.97567 0.1782159 0.056032248 -0.61588756 1.094503 -485.97567 0 1506400 -485.97567 -485.97567 0.057903242 0.017138849 0.099808447 0.056762431 -485.97567 0 1506500 -485.97567 -485.97567 -1.4415907e-05 -1.669706e-05 -1.1423338e-05 -1.5127323e-05 -485.97567 0 1506600 -485.97567 -485.97567 -9.8787795e-10 1.8173279e-09 1.2147538e-08 -1.69285e-08 -485.97567 0 1506687 -485.97567 -485.97567 1.6689133e-08 8.8920866e-09 2.4022418e-08 1.7152894e-08 -485.97567 0 Loop time of 12.7322 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.97465921 -485.975671076 -485.975671076 Force two-norm initial, final = 0.79233 2.71043e-11 Force max component initial, final = 0.516265 1.9098e-11 Final line search alpha, max atom move = 1 1.9098e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 87.90 Neigh | 0.52109 | 0.52109 | 0.52109 | 0.0 | 4.09 Comm | 0.21051 | 0.21051 | 0.21051 | 0.0 | 1.65 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.17 Other | | 0.7876 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1506687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506687 -486.05412 -486.05412 -173.16806 741.16866 -488.015 -772.65783 -486.05412 0 1506700 -486.05527 -486.05527 -10.822326 91.994627 -13.040765 -111.42084 -486.05527 0 1506800 -486.05554 -486.05554 1.1225507 1.5120672 1.1235203 0.73206452 -486.05554 0 1506900 -486.05554 -486.05554 -1.2089104 -0.22882114 -0.62747282 -2.7704374 -486.05554 0 1507000 -486.05554 -486.05554 -0.07479243 0.66759538 0.19530686 -1.0872795 -486.05554 0 1507100 -486.05554 -486.05554 0.22161734 0.0075228503 0.83785806 -0.1805289 -486.05554 0 1507200 -486.05554 -486.05554 0.13189463 -0.42482612 0.2840841 0.53642592 -486.05554 0 1507300 -486.05554 -486.05554 0.065834415 0.49295581 -0.08608085 -0.20937171 -486.05554 0 1507400 -486.05554 -486.05554 -0.05188378 -0.10438973 -0.046061499 -0.0052001086 -486.05554 0 1507500 -486.05554 -486.05554 -0.00013047211 -0.00076725653 0.00047323076 -9.7390574e-05 -486.05554 0 1507600 -486.05554 -486.05554 -9.2608133e-05 -8.6427252e-05 -8.5380752e-05 -0.0001060164 -486.05554 0 1507700 -486.05554 -486.05554 -2.2770862e-08 1.3009178e-07 -1.8776409e-07 -1.0640281e-08 -486.05554 0 1507707 -486.05554 -486.05554 -5.9633297e-09 3.3839474e-08 4.5090923e-09 -5.6238555e-08 -486.05554 0 Loop time of 19.9363 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.05412207 -486.055537955 -486.055537955 Force two-norm initial, final = 0.957998 1.03268e-10 Force max component initial, final = 0.614183 4.47081e-11 Final line search alpha, max atom move = 1 4.47081e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 90.04 Neigh | 0.3476 | 0.3476 | 0.3476 | 0.0 | 1.74 Comm | 0.54102 | 0.54102 | 0.54102 | 0.0 | 2.71 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.11 Other | | 1.073 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507707 -486.13749 -486.13749 -192.04574 830.1331 -582.09176 -824.17858 -486.13749 0 1507800 -486.13908 -486.13908 -3.9577503 10.807393 -19.648354 -3.03229 -486.13908 0 1507900 -486.1391 -486.1391 2.1170894 4.3607214 0.015735198 1.9748115 -486.1391 0 1508000 -486.1391 -486.1391 0.29068146 0.63856412 -0.25758815 0.49106841 -486.1391 0 1508100 -486.1391 -486.1391 0.58403269 0.88557125 -0.45842619 1.324953 -486.1391 0 1508200 -486.1391 -486.1391 -0.014118557 0.035310725 -0.023073125 -0.054593272 -486.1391 0 1508300 -486.1391 -486.1391 -0.0012266246 -0.0019773215 -0.0023305017 0.00062794944 -486.1391 0 1508400 -486.1391 -486.1391 -0.00082217189 -7.7232757e-05 -0.00102379 -0.0013654929 -486.1391 0 1508500 -486.1391 -486.1391 2.5850364e-08 -6.5755172e-08 3.9836063e-09 1.3932266e-07 -486.1391 0 1508600 -486.1391 -486.1391 1.0133707e-08 8.2649061e-09 4.5144638e-09 1.7621751e-08 -486.1391 0 1508623 -486.1391 -486.1391 1.2093988e-08 1.1203528e-08 1.6119864e-08 8.9585728e-09 -486.1391 0 Loop time of 18.2375 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.137485621 -486.139097658 -486.139097658 Force two-norm initial, final = 1.0609 1.8492e-11 Force max component initial, final = 0.659801 1.28137e-11 Final line search alpha, max atom move = 1 1.28137e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.143 | 16.143 | 16.143 | 0.0 | 88.51 Neigh | 0.56664 | 0.56664 | 0.56664 | 0.0 | 3.11 Comm | 0.52317 | 0.52317 | 0.52317 | 0.0 | 2.87 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 1.003 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1508623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508623 -486.21478 -486.21478 -161.35075 892.5079 -641.42891 -735.13124 -486.21478 0 1508700 -486.21618 -486.21618 -24.197252 -54.540032 4.4535181 -22.505243 -486.21618 0 1508800 -486.2162 -486.2162 -0.91790235 4.5342217 -0.40183712 -6.8860917 -486.2162 0 1508900 -486.2162 -486.2162 0.4342246 0.57071149 -0.27759994 1.0095622 -486.2162 0 1509000 -486.2162 -486.2162 -0.013990749 0.21653502 -0.18001153 -0.07849573 -486.2162 0 1509100 -486.2162 -486.2162 0.025474104 0.39536797 -0.3046379 -0.014307763 -486.2162 0 1509200 -486.2162 -486.2162 -0.071556717 -0.008943534 -0.021724107 -0.18400251 -486.2162 0 1509300 -486.2162 -486.2162 -0.011729987 -0.054964835 -0.015535908 0.035310783 -486.2162 0 1509400 -486.2162 -486.2162 1.8097424e-06 2.8646461e-06 2.3255657e-06 2.3901547e-07 -486.2162 0 1509500 -486.2162 -486.2162 4.0795317e-08 -2.234438e-07 3.1181678e-07 3.4012972e-08 -486.2162 0 1509600 -486.2162 -486.2162 2.8851896e-09 6.1742992e-10 1.3785457e-09 6.6595932e-09 -486.2162 0 1509613 -486.2162 -486.2162 -4.3329336e-09 2.446789e-09 -9.4137269e-09 -6.0318629e-09 -486.2162 0 Loop time of 19.6921 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.214781945 -486.216200786 -486.216200786 Force two-norm initial, final = 1.06971 9.62263e-12 Force max component initial, final = 0.709298 7.4825e-12 Final line search alpha, max atom move = 1 7.4825e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.377 | 17.377 | 17.377 | 0.0 | 88.25 Neigh | 0.60564 | 0.60564 | 0.60564 | 0.0 | 3.08 Comm | 0.51681 | 0.51681 | 0.51681 | 0.0 | 2.62 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.01 Other | | 1.19 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1509613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509613 -486.27485 -486.27485 -129.50806 888.11374 -700.36575 -576.27217 -486.27485 0 1509700 -486.27581 -486.27581 6.7753676 -4.7156754 -11.519353 36.561131 -486.27581 0 1509800 -486.27582 -486.27582 -0.48088957 -1.3149589 1.937846 -2.0655559 -486.27582 0 1509900 -486.27582 -486.27582 0.059632253 -0.52221181 0.4471256 0.25398297 -486.27582 0 1510000 -486.27582 -486.27582 -0.0025492113 9.8069845e-05 -0.0049314312 -0.0028142725 -486.27582 0 1510100 -486.27582 -486.27582 9.6722352e-09 -1.1203187e-06 8.0779808e-07 3.4153729e-07 -486.27582 0 1510162 -486.27582 -486.27582 2.3191577e-08 2.5136652e-07 -1.2489813e-07 -5.6893662e-08 -486.27582 0 Loop time of 11.1374 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.274851203 -486.275818352 -486.275818352 Force two-norm initial, final = 1.02067 2.44333e-10 Force max component initial, final = 0.705737 1.99659e-10 Final line search alpha, max atom move = 1 1.99659e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6478 | 9.6478 | 9.6478 | 0.0 | 86.62 Neigh | 0.46041 | 0.46041 | 0.46041 | 0.0 | 4.13 Comm | 0.25364 | 0.25364 | 0.25364 | 0.0 | 2.28 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.01 Other | | 0.7742 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1510162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510162 -486.30556 -486.30556 -60.665021 825.30971 -715.87384 -291.43093 -486.30556 0 1510200 -486.30596 -486.30596 18.050033 13.018702 26.571844 14.559554 -486.30596 0 1510300 -486.30597 -486.30597 -3.8224121 -7.1325546 -5.5527278 1.2180459 -486.30597 0 1510400 -486.30597 -486.30597 0.25610735 -0.3675832 -0.65926164 1.7951669 -486.30597 0 1510500 -486.30597 -486.30597 -0.0084377043 0.12091388 -0.0017511218 -0.14447587 -486.30597 0 1510600 -486.30597 -486.30597 -0.0012532376 -0.00036886042 -0.0019456028 -0.0014452495 -486.30597 0 1510610 -486.30597 -486.30597 -0.00016024797 -0.00039658511 -0.00032430157 0.00024014278 -486.30597 0 Loop time of 8.81416 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 = -486.305560728 -486.305974975 -486.305974975 Force two-norm initial, final = 0.902319 1.05157e-06 Force max component initial, final = 0.65578 3.15002e-07 Final line search alpha, max atom move = 1 3.15002e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8073 | 7.8073 | 7.8073 | 0.0 | 88.58 Neigh | 0.16255 | 0.16255 | 0.16255 | 0.0 | 1.84 Comm | 0.13902 | 0.13902 | 0.13902 | 0.0 | 1.58 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.01 Other | | 0.704 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1510610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510610 -486.29633 -486.29633 16.919079 672.83454 -706.6116 84.534306 -486.29633 0 1510700 -486.29653 -486.29653 -1.278138 -5.2713974 0.65831076 0.77867267 -486.29653 0 1510800 -486.29653 -486.29653 -2.7296407 -2.3722969 -3.04891 -2.7677151 -486.29653 0 1510900 -486.29653 -486.29653 0.050795821 0.038994462 -0.32066376 0.43405676 -486.29653 0 1511000 -486.29653 -486.29653 -0.15022561 -0.13308831 0.61566825 -0.93325676 -486.29653 0 1511100 -486.29653 -486.29653 0.011947476 0.057906679 -0.0042563912 -0.01780786 -486.29653 0 1511200 -486.29653 -486.29653 -0.011654309 -0.037381965 0.0045984619 -0.0021794233 -486.29653 0 1511300 -486.29653 -486.29653 0.0043072135 0.018205778 0.0036735065 -0.0089576434 -486.29653 0 1511362 -486.29653 -486.29653 -0.0012676781 -0.0013641287 -0.0013268765 -0.0011120291 -486.29653 0 Loop time of 14.624 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 = -486.296328885 -486.296532496 -486.296532496 Force two-norm initial, final = 0.779199 1.86659e-06 Force max component initial, final = 0.561445 1.08359e-06 Final line search alpha, max atom move = 1 1.08359e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 91.01 Neigh | 0.080554 | 0.080554 | 0.080554 | 0.0 | 0.55 Comm | 0.36267 | 0.36267 | 0.36267 | 0.0 | 2.48 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.01 Other | | 0.8693 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1511362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511362 -486.24027 -486.24027 116.95022 480.4356 -664.29024 534.70531 -486.24027 0 1511400 -486.24101 -486.24101 13.759575 12.074452 15.378822 13.825452 -486.24101 0 1511500 -486.24104 -486.24104 -0.58199547 0.90738848 -1.2801392 -1.3732357 -486.24104 0 1511600 -486.24104 -486.24104 -0.019297709 2.1312968 -0.53987476 -1.6493152 -486.24104 0 1511700 -486.24104 -486.24104 -0.051383376 0.15265241 -0.15426274 -0.15253979 -486.24104 0 1511757 -486.24104 -486.24104 -0.012695135 -0.011390797 -0.014884732 -0.011809877 -486.24104 0 Loop time of 7.92677 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.240266262 -486.241044078 -486.241044078 Force two-norm initial, final = 0.792267 2.97777e-05 Force max component initial, final = 0.527824 1.18307e-05 Final line search alpha, max atom move = 1 1.18307e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8476 | 6.8476 | 6.8476 | 0.0 | 86.39 Neigh | 0.34716 | 0.34716 | 0.34716 | 0.0 | 4.38 Comm | 0.14904 | 0.14904 | 0.14904 | 0.0 | 1.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.01 Other | | 0.582 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 39 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 : 1511757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511757 -486.13583 -486.13583 234.36501 275.48787 -592.17133 1019.7785 -486.13583 0 1511800 -486.13806 -486.13806 24.914486 65.731131 13.775183 -4.7628575 -486.13806 0 1511900 -486.13818 -486.13818 -5.8419232 -7.4014124 -5.7688257 -4.3555314 -486.13818 0 1512000 -486.13819 -486.13819 -2.2946709 -5.8924457 -13.65466 12.663093 -486.13819 0 1512100 -486.13819 -486.13819 -0.26533389 -0.15519782 -0.064366418 -0.57643742 -486.13819 0 1512200 -486.13819 -486.13819 -0.00049074978 0.00062132555 -0.001853613 -0.00023996194 -486.13819 0 1512300 -486.13819 -486.13819 8.4938101e-08 -2.0234521e-07 -1.5972069e-07 6.168802e-07 -486.13819 0 1512400 -486.13819 -486.13819 -7.9014625e-09 4.5474412e-09 -8.5775547e-09 -1.9674274e-08 -486.13819 0 1512456 -486.13819 -486.13819 -2.1393796e-09 6.5085138e-10 -2.3699516e-09 -4.6990385e-09 -486.13819 0 Loop time of 14.3528 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 = -486.13583492 -486.138186653 -486.138186653 Force two-norm initial, final = 1.00202 5.45575e-12 Force max component initial, final = 0.810336 3.73347e-12 Final line search alpha, max atom move = 1 3.73347e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 85.20 Neigh | 0.93772 | 0.93772 | 0.93772 | 0.0 | 6.53 Comm | 0.34683 | 0.34683 | 0.34683 | 0.0 | 2.42 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.01 Other | | 0.8384 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512456 -485.98821 -485.98821 314.56635 13.305926 -532.05956 1462.4527 -485.98821 0 1512500 -485.9926 -485.9926 26.311353 69.821409 8.1762638 0.93638735 -485.9926 0 1512600 -485.99285 -485.99285 -4.2389559 -6.4135668 -0.47627391 -5.8270271 -485.99285 0 1512700 -485.99285 -485.99285 -0.28081557 -0.48241569 1.6313143 -1.9913453 -485.99285 0 1512800 -485.99285 -485.99285 -1.5667961 -1.6538312 -1.9679898 -1.0785674 -485.99285 0 1512900 -485.99285 -485.99285 0.0056513015 0.32925598 -0.3158701 0.0035680267 -485.99285 0 1513000 -485.99285 -485.99285 0.0021855 0.0023421127 0.0037736023 0.00044078496 -485.99285 0 1513100 -485.99285 -485.99285 8.1224992e-05 -1.1082036e-05 0.00025241732 2.3396898e-06 -485.99285 0 1513200 -485.99285 -485.99285 4.0605636e-07 1.0299183e-06 -5.000196e-07 6.8827034e-07 -485.99285 0 1513300 -485.99285 -485.99285 1.189083e-08 -8.5457499e-09 4.3508885e-08 7.0935449e-10 -485.99285 0 1513319 -485.99285 -485.99285 2.4241476e-09 3.153846e-10 1.0722813e-08 -3.7657551e-09 -485.99285 0 Loop time of 17.2447 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.988212873 -485.992850682 -485.992850682 Force two-norm initial, final = 1.29939 1.34552e-11 Force max component initial, final = 1.16225 8.52458e-12 Final line search alpha, max atom move = 1 8.52458e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.079 | 15.079 | 15.079 | 0.0 | 87.44 Neigh | 0.76725 | 0.76725 | 0.76725 | 0.0 | 4.45 Comm | 0.36534 | 0.36534 | 0.36534 | 0.0 | 2.12 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.01 Other | | 1.031 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1513319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513319 -485.8071 -485.8071 393.77811 -223.58535 -439.10505 1844.0247 -485.8071 0 1513400 -485.81404 -485.81404 6.7196558 85.263898 -15.232945 -49.871986 -485.81404 0 1513500 -485.81411 -485.81411 -1.4087239 1.992247 -2.3991759 -3.8192426 -485.81411 0 1513600 -485.81411 -485.81411 0.099478098 0.77502116 -0.17000786 -0.306579 -485.81411 0 1513700 -485.81411 -485.81411 -0.023209033 -0.036493559 -0.029315476 -0.0038180639 -485.81411 0 1513800 -485.81411 -485.81411 -0.00029972461 -0.0039455789 0.0014819397 0.0015644654 -485.81411 0 1513900 -485.81411 -485.81411 -1.2481082e-06 -6.0181067e-06 -7.3601946e-07 3.0098016e-06 -485.81411 0 1514000 -485.81411 -485.81411 -8.0807492e-08 4.1717548e-09 -4.7189846e-07 2.2530423e-07 -485.81411 0 1514100 -485.81411 -485.81411 7.7099268e-08 8.5797539e-08 1.0424144e-07 4.1258829e-08 -485.81411 0 1514199 -485.81411 -485.81411 -4.8068515e-09 -4.9744266e-09 -1.4172435e-09 -8.0288844e-09 -485.81411 0 Loop time of 17.5173 on 1 procs for 880 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 = -485.807096539 -485.814108368 -485.814108368 Force two-norm initial, final = 1.59639 9.18416e-12 Force max component initial, final = 1.46577 6.38061e-12 Final line search alpha, max atom move = 1 6.38061e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.417 | 15.417 | 15.417 | 0.0 | 88.01 Neigh | 0.53868 | 0.53868 | 0.53868 | 0.0 | 3.08 Comm | 0.44643 | 0.44643 | 0.44643 | 0.0 | 2.55 Output | 0.016726 | 0.016726 | 0.016726 | 0.0 | 0.10 Modify | 0.018315 | 0.018315 | 0.018315 | 0.0 | 0.10 Other | | 1.081 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1514199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514199 -485.60438 -485.60438 442.55283 -432.36612 -347.10766 2107.1323 -485.60438 0 1514200 -485.60502 -485.60502 -326.44558 -323.20417 -270.01313 -386.11945 -485.60502 0 1514300 -485.61321 -485.61321 14.603333 -4.1133962 17.970418 29.952976 -485.61321 0 1514400 -485.61324 -485.61324 -1.0990585 -4.3611264 -4.4025361 5.4664871 -485.61324 0 1514500 -485.61324 -485.61324 0.43244537 -2.3001671 1.3679808 2.2295224 -485.61324 0 1514600 -485.61324 -485.61324 0.025391384 0.022868233 -0.0046988889 0.058004809 -485.61324 0 1514639 -485.61324 -485.61324 0.032361304 0.10776135 -0.021205743 0.010528306 -485.61324 0 Loop time of 9.1934 on 1 procs for 440 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 = -485.604377939 -485.613242034 -485.613242034 Force two-norm initial, final = 1.82179 9.06701e-05 Force max component initial, final = 1.67531 8.57181e-05 Final line search alpha, max atom move = 1 8.57181e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5488 | 7.5488 | 7.5488 | 0.0 | 82.11 Neigh | 0.7893 | 0.7893 | 0.7893 | 0.0 | 8.59 Comm | 0.35688 | 0.35688 | 0.35688 | 0.0 | 3.88 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.4972 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1514639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514639 -485.39214 -485.39214 466.97505 -558.07706 -287.03232 2246.0345 -485.39214 0 1514700 -485.40186 -485.40186 14.168211 17.269416 21.544923 3.690293 -485.40186 0 1514800 -485.40199 -485.40199 -9.134481 -32.219738 -21.372264 26.188559 -485.40199 0 1514900 -485.40199 -485.40199 0.019156434 -0.13361617 0.13242092 0.05866456 -485.40199 0 1515000 -485.40199 -485.40199 0.068357876 0.16410809 0.12260979 -0.081644249 -485.40199 0 1515100 -485.40199 -485.40199 0.15045714 0.24779535 0.14041534 0.063160719 -485.40199 0 1515200 -485.40199 -485.40199 -0.0032188944 0.0011938759 -0.0032528679 -0.0075976913 -485.40199 0 1515300 -485.40199 -485.40199 -3.7814728e-05 -8.9683682e-06 -0.00017338147 6.8905656e-05 -485.40199 0 1515400 -485.40199 -485.40199 2.4210649e-05 2.7318751e-05 2.8669799e-05 1.6643398e-05 -485.40199 0 1515500 -485.40199 -485.40199 1.5836553e-09 -4.0107153e-08 3.9182985e-09 4.093982e-08 -485.40199 0 1515542 -485.40199 -485.40199 -1.6352548e-08 -6.2091728e-10 -3.4922927e-08 -1.3513798e-08 -485.40199 0 Loop time of 17.8293 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.392143605 -485.401992479 -485.401992479 Force two-norm initial, final = 1.94828 3.08908e-11 Force max component initial, final = 1.78623 2.77815e-11 Final line search alpha, max atom move = 1 2.77815e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.727 | 15.727 | 15.727 | 0.0 | 88.21 Neigh | 0.53365 | 0.53365 | 0.53365 | 0.0 | 2.99 Comm | 0.40767 | 0.40767 | 0.40767 | 0.0 | 2.29 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.13 Other | | 1.138 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1515542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515542 -485.18196 -485.18196 456.98299 -672.60196 -221.19834 2264.7493 -485.18196 0 1515600 -485.19151 -485.19151 -30.960057 -19.479853 -52.937102 -20.463216 -485.19151 0 1515700 -485.19172 -485.19172 -2.5928368 -1.8076942 -2.841808 -3.1290083 -485.19172 0 1515800 -485.19172 -485.19172 1.9090998 4.0872052 1.6699968 -0.029902504 -485.19172 0 1515900 -485.19172 -485.19172 -0.0026396701 0.44650603 -0.33871966 -0.11570538 -485.19172 0 1516000 -485.19172 -485.19172 -0.002220369 -0.021541046 -0.0041472405 0.019027179 -485.19172 0 1516100 -485.19172 -485.19172 -2.2374805e-05 0.00011113025 0.00031160318 -0.00048985785 -485.19172 0 1516122 -485.19172 -485.19172 -8.5053649e-06 -5.6644912e-05 -0.00012417759 0.00015530641 -485.19172 0 Loop time of 11.7846 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.181961365 -485.191720409 -485.191720409 Force two-norm initial, final = 1.97983 1.68279e-07 Force max component initial, final = 1.80166 1.23525e-07 Final line search alpha, max atom move = 1 1.23525e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.17 | 10.17 | 10.17 | 0.0 | 86.30 Neigh | 0.76318 | 0.76318 | 0.76318 | 0.0 | 6.48 Comm | 0.35487 | 0.35487 | 0.35487 | 0.0 | 3.01 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.18 Other | | 0.4748 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1516122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516122 -484.98286 -484.98286 445.60668 -703.25519 -158.6416 2198.7168 -484.98286 0 1516200 -484.99169 -484.99169 8.41002 -20.807826 45.153989 0.88389671 -484.99169 0 1516300 -484.99176 -484.99176 -3.1401447 2.9445362 -5.1197887 -7.2451814 -484.99176 0 1516400 -484.99176 -484.99176 -0.063009199 -0.25815559 0.38400561 -0.31487762 -484.99176 0 1516500 -484.99176 -484.99176 0.00044236558 0.028545726 -0.0061737462 -0.021044883 -484.99176 0 1516515 -484.99176 -484.99176 -0.0011906909 -0.0084407344 -0.0079468881 0.01281555 -484.99176 0 Loop time of 8.17896 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.982860537 -484.991757054 -484.991757054 Force two-norm initial, final = 1.92778 1.37963e-05 Force max component initial, final = 1.74967 1.01965e-05 Final line search alpha, max atom move = 1 1.01965e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8053 | 6.8053 | 6.8053 | 0.0 | 83.20 Neigh | 0.58907 | 0.58907 | 0.58907 | 0.0 | 7.20 Comm | 0.25484 | 0.25484 | 0.25484 | 0.0 | 3.12 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.01 Other | | 0.5287 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1516515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516515 -484.80195 -484.80195 384.02243 -716.72373 -136.82448 2005.6155 -484.80195 0 1516600 -484.80924 -484.80924 47.697974 76.257062 22.65385 44.18301 -484.80924 0 1516700 -484.80928 -484.80928 -3.7754956 0.82904886 -10.568816 -1.5867195 -484.80928 0 1516800 -484.80928 -484.80928 -0.95311047 -1.3220313 -3.4758348 1.9385347 -484.80928 0 1516900 -484.80928 -484.80928 -0.00068333653 0.028231019 -0.017143854 -0.013137174 -484.80928 0 1517000 -484.80928 -484.80928 -0.0054741367 -0.0045845166 -0.0094261313 -0.0024117621 -484.80928 0 1517100 -484.80928 -484.80928 -0.00031736909 -0.0004137521 -0.00025035692 -0.00028799825 -484.80928 0 1517200 -484.80928 -484.80928 -2.8148606e-06 3.0841561e-06 2.2328304e-06 -1.3761568e-05 -484.80928 0 1517300 -484.80928 -484.80928 4.8765842e-08 -5.8173117e-08 1.869669e-07 1.7503747e-08 -484.80928 0 1517400 -484.80928 -484.80928 -9.4267511e-09 -1.3199336e-08 2.1613996e-08 -3.6694914e-08 -484.80928 0 1517438 -484.80928 -484.80928 -2.7963825e-08 -3.6846702e-08 -2.1532186e-08 -2.5512588e-08 -484.80928 0 Loop time of 18.3233 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.801952307 -484.809282866 -484.809282866 Force two-norm initial, final = 1.77674 4.33978e-11 Force max component initial, final = 1.5965 2.93452e-11 Final line search alpha, max atom move = 1 2.93452e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.116 | 16.116 | 16.116 | 0.0 | 87.95 Neigh | 0.51029 | 0.51029 | 0.51029 | 0.0 | 2.78 Comm | 0.55315 | 0.55315 | 0.55315 | 0.0 | 3.02 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.11 Modify | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 0.01 Other | | 1.121 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1517438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517438 -484.64398 -484.64398 350.3809 -630.87116 -93.215355 1775.2292 -484.64398 0 1517500 -484.6495 -484.6495 -12.539251 -8.9567486 63.64862 -92.309624 -484.6495 0 1517600 -484.64961 -484.64961 -8.163607 -14.547813 -1.8504871 -8.0925211 -484.64961 0 1517700 -484.64961 -484.64961 0.70854478 3.682801 -0.75770258 -0.79946402 -484.64961 0 1517774 -484.64961 -484.64961 0.046622895 0.030158568 0.040531571 0.069178547 -484.64961 0 Loop time of 7.25347 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.643983352 -484.64961499 -484.64961499 Force two-norm initial, final = 1.56961 6.95187e-05 Force max component initial, final = 1.4135 5.5076e-05 Final line search alpha, max atom move = 1 5.5076e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8338 | 5.8338 | 5.8338 | 0.0 | 80.43 Neigh | 0.7264 | 0.7264 | 0.7264 | 0.0 | 10.01 Comm | 0.2686 | 0.2686 | 0.2686 | 0.0 | 3.70 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.021178 | 0.021178 | 0.021178 | 0.0 | 0.29 Other | | 0.4034 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517774 -484.5126 -484.5126 299.2971 -541.26428 -59.636325 1498.7919 -484.5126 0 1517800 -484.51621 -484.51621 1.5334544 -230.38379 68.97099 166.01316 -484.51621 0 1517900 -484.51653 -484.51653 1.3291373 1.2829883 5.7539333 -3.0495096 -484.51653 0 1518000 -484.51653 -484.51653 1.0047351 -0.27349585 1.0671725 2.2205288 -484.51653 0 1518100 -484.51653 -484.51653 0.90866594 1.9261517 1.2431118 -0.44326572 -484.51653 0 1518200 -484.51653 -484.51653 0.23707253 -0.86102884 0.17995658 1.3922899 -484.51653 0 1518300 -484.51653 -484.51653 -0.0020612727 -0.0017443554 -0.0022250565 -0.0022144063 -484.51653 0 1518339 -484.51653 -484.51653 -8.3308999e-05 5.6823522e-06 1.707943e-05 -0.00027268878 -484.51653 0 Loop time of 11.3482 on 1 procs for 565 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 = -484.512602109 -484.516533582 -484.516533582 Force two-norm initial, final = 1.3256 3.95681e-07 Force max component initial, final = 1.19369 2.1716e-07 Final line search alpha, max atom move = 1 2.1716e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9139 | 9.9139 | 9.9139 | 0.0 | 87.36 Neigh | 0.43962 | 0.43962 | 0.43962 | 0.0 | 3.87 Comm | 0.22573 | 0.22573 | 0.22573 | 0.0 | 1.99 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.01 Other | | 0.7674 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1518339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518339 -484.4104 -484.4104 240.91953 -425.80408 -42.57735 1191.14 -484.4104 0 1518400 -484.41275 -484.41275 2.4417027 -14.180358 34.480074 -12.974607 -484.41275 0 1518500 -484.41281 -484.41281 2.3794985 3.2912881 2.6165569 1.2306506 -484.41281 0 1518600 -484.41281 -484.41281 1.1528927 1.5173253 3.0994111 -1.1580584 -484.41281 0 1518700 -484.41281 -484.41281 -0.095372403 0.034511037 0.74519424 -1.0658225 -484.41281 0 1518800 -484.41281 -484.41281 0.0055765062 0.059779226 -0.10952931 0.066479602 -484.41281 0 1518900 -484.41281 -484.41281 0.0048530278 0.013737757 0.00030814069 0.00051318554 -484.41281 0 1519000 -484.41281 -484.41281 0.00047182095 -9.9633295e-06 0.00078247008 0.0006429561 -484.41281 0 1519100 -484.41281 -484.41281 3.4171632e-06 2.8240628e-06 5.2520527e-06 2.1753742e-06 -484.41281 0 1519160 -484.41281 -484.41281 7.6674147e-09 -1.0021961e-08 -2.8689299e-08 6.1713504e-08 -484.41281 0 Loop time of 16.3774 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.410396522 -484.412811245 -484.412811245 Force two-norm initial, final = 1.05071 7.84202e-11 Force max component initial, final = 0.948878 4.91586e-11 Final line search alpha, max atom move = 1 4.91586e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.249 | 14.249 | 14.249 | 0.0 | 87.01 Neigh | 0.67623 | 0.67623 | 0.67623 | 0.0 | 4.13 Comm | 0.48426 | 0.48426 | 0.48426 | 0.0 | 2.96 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.01 Other | | 0.9655 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519160 -484.33923 -484.33923 164.95181 -308.86262 -17.695782 821.41382 -484.33923 0 1519200 -484.34038 -484.34038 30.239017 -29.107207 8.1517838 111.67247 -484.34038 0 1519300 -484.34043 -484.34043 -1.1012244 -3.3094004 0.052897793 -0.047170502 -484.34043 0 1519400 -484.34043 -484.34043 -0.1382905 -0.35135923 -1.3424228 1.2789106 -484.34043 0 1519500 -484.34043 -484.34043 0.59154975 1.2047865 0.19031328 0.37954947 -484.34043 0 1519600 -484.34043 -484.34043 0.15707316 -0.24200766 0.26049591 0.45273122 -484.34043 0 1519700 -484.34043 -484.34043 -0.0036999778 -0.0041828252 -0.011065293 0.0041481852 -484.34043 0 1519800 -484.34043 -484.34043 -0.00013573989 -3.5763106e-05 7.6347899e-06 -0.00037909136 -484.34043 0 1519900 -484.34043 -484.34043 -4.0941609e-06 -4.4225926e-06 -4.7282435e-06 -3.1316467e-06 -484.34043 0 1519914 -484.34043 -484.34043 2.270448e-08 1.1436811e-07 1.3001726e-07 -1.7627193e-07 -484.34043 0 Loop time of 14.9083 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 = -484.339227237 -484.340425825 -484.340425825 Force two-norm initial, final = 0.729006 3.13868e-10 Force max component initial, final = 0.654465 1.4044e-10 Final line search alpha, max atom move = 1 1.4044e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.105 | 13.105 | 13.105 | 0.0 | 87.90 Neigh | 0.50794 | 0.50794 | 0.50794 | 0.0 | 3.41 Comm | 0.48114 | 0.48114 | 0.48114 | 0.0 | 3.23 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.01 Other | | 0.8124 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1519914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519914 -484.30023 -484.30023 97.963122 -159.55728 -5.9552136 459.40186 -484.30023 0 1520000 -484.30061 -484.30061 -0.11379237 -0.022693126 0.37630605 -0.69499004 -484.30061 0 1520100 -484.30062 -484.30062 -3.8538277 -3.7162627 -2.7647989 -5.0804217 -484.30062 0 1520200 -484.30062 -484.30062 -0.39584738 0.44108793 -0.085853141 -1.5427769 -484.30062 0 1520300 -484.30062 -484.30062 -0.16647183 -0.17380801 -0.25089057 -0.074716913 -484.30062 0 1520400 -484.30062 -484.30062 -0.0058720239 -0.0032969312 0.020868776 -0.035187916 -484.30062 0 1520500 -484.30062 -484.30062 -0.0010575989 -0.001334557 -0.00047617342 -0.0013620662 -484.30062 0 1520600 -484.30062 -484.30062 -1.3479017e-05 -2.3873874e-05 6.3731119e-05 -8.0294297e-05 -484.30062 0 1520700 -484.30062 -484.30062 -6.9182022e-09 -4.6560046e-08 4.2709328e-08 -1.6903888e-08 -484.30062 0 1520784 -484.30062 -484.30062 -4.1945892e-09 -3.6341316e-09 -2.6635008e-09 -6.2861351e-09 -484.30062 0 Loop time of 16.8756 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.300228703 -484.300616943 -484.300616943 Force two-norm initial, final = 0.404716 8.01928e-12 Force max component initial, final = 0.366079 5.00907e-12 Final line search alpha, max atom move = 1 5.00907e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.247 | 15.247 | 15.247 | 0.0 | 90.35 Neigh | 0.22307 | 0.22307 | 0.22307 | 0.0 | 1.32 Comm | 0.37787 | 0.37787 | 0.37787 | 0.0 | 2.24 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0019143 | 0.0019143 | 0.0019143 | 0.0 | 0.01 Other | | 1.025 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1520784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520784 -484.2935 -484.2935 19.644942 -20.863649 -8.4467246 88.2452 -484.2935 0 1520800 -484.29353 -484.29353 -11.114481 -9.4459335 -4.9214816 -18.976027 -484.29353 0 1520900 -484.29353 -484.29353 1.5928537 1.1729075 -0.074264926 3.6799186 -484.29353 0 1521000 -484.29353 -484.29353 -0.83803657 -1.1664452 -0.52085493 -0.82680964 -484.29353 0 1521100 -484.29353 -484.29353 0.25497197 0.53835197 0.27520484 -0.0486409 -484.29353 0 1521200 -484.29353 -484.29353 0.069119981 -0.11468083 0.43473912 -0.11269835 -484.29353 0 1521265 -484.29353 -484.29353 -0.011695837 0.05278987 -0.0088406343 -0.079036747 -484.29353 0 Loop time of 9.20512 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.293499442 -484.293531926 -484.293531926 Force two-norm initial, final = 0.0797413 7.6948e-05 Force max component initial, final = 0.0703242 6.29856e-05 Final line search alpha, max atom move = 1 6.29856e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3443 | 8.3443 | 8.3443 | 0.0 | 90.65 Neigh | 0.010861 | 0.010861 | 0.010861 | 0.0 | 0.12 Comm | 0.3356 | 0.3356 | 0.3356 | 0.0 | 3.65 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.017394 | 0.017394 | 0.017394 | 0.0 | 0.19 Other | | 0.4967 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1521265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521265 -484.31912 -484.31912 -62.198497 107.26375 2.0248334 -295.88407 -484.31912 0 1521300 -484.31927 -484.31927 4.8449983 20.027317 -36.232721 30.740399 -484.31927 0 1521400 -484.31928 -484.31928 5.8969706 0.67109419 7.2455168 9.7743009 -484.31928 0 1521500 -484.31928 -484.31928 -0.25745606 0.58531346 -0.56109409 -0.79658756 -484.31928 0 1521600 -484.31928 -484.31928 0.25418899 -0.069328673 0.76285279 0.069042852 -484.31928 0 1521700 -484.31928 -484.31928 0.012083288 0.0022624802 0.021974975 0.012012409 -484.31928 0 1521800 -484.31928 -484.31928 1.5388414e-06 2.2505916e-05 8.8442453e-06 -2.6733638e-05 -484.31928 0 1521900 -484.31928 -484.31928 -6.3992342e-08 -8.1458319e-08 -8.5814721e-08 -2.4703986e-08 -484.31928 0 1521974 -484.31928 -484.31928 -1.5609597e-08 -2.1365059e-08 -1.3458291e-08 -1.2005443e-08 -484.31928 0 Loop time of 13.7702 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.319118666 -484.319282762 -484.319282762 Force two-norm initial, final = 0.261865 3.16462e-11 Force max component initial, final = 0.235799 1.70252e-11 Final line search alpha, max atom move = 1 1.70252e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.043 | 12.043 | 12.043 | 0.0 | 87.45 Neigh | 0.3223 | 0.3223 | 0.3223 | 0.0 | 2.34 Comm | 0.36029 | 0.36029 | 0.36029 | 0.0 | 2.62 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.017833 | 0.017833 | 0.017833 | 0.0 | 0.13 Other | | 1.027 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1521974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521974 -484.37658 -484.37658 -129.03274 243.74337 14.281954 -645.12355 -484.37658 0 1522000 -484.37724 -484.37724 -24.510809 16.853166 -69.858851 -20.52674 -484.37724 0 1522100 -484.37733 -484.37733 -5.2670965 1.3020121 -7.2833684 -9.8199333 -484.37733 0 1522200 -484.37733 -484.37733 -0.018565285 0.58671164 -0.11399231 -0.52841518 -484.37733 0 1522300 -484.37733 -484.37733 -0.05162759 0.23677963 0.64122096 -1.0328834 -484.37733 0 1522400 -484.37733 -484.37733 0.0023451049 0.0071428383 -0.00042072547 0.00031320191 -484.37733 0 1522500 -484.37733 -484.37733 -0.00020804985 -0.00021157872 -0.00023213709 -0.00018043375 -484.37733 0 1522600 -484.37733 -484.37733 1.0870303e-06 -2.4940349e-06 7.595974e-06 -1.8408484e-06 -484.37733 0 1522700 -484.37733 -484.37733 2.0831581e-07 1.5494627e-07 2.2531744e-07 2.4468372e-07 -484.37733 0 1522719 -484.37733 -484.37733 2.1900497e-07 1.2489611e-07 2.4473541e-07 2.8738339e-07 -484.37733 0 Loop time of 14.7173 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.376579265 -484.377331214 -484.377331214 Force two-norm initial, final = 0.572937 3.19697e-10 Force max component initial, final = 0.514094 2.29021e-10 Final line search alpha, max atom move = 1 2.29021e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 90.38 Neigh | 0.46773 | 0.46773 | 0.46773 | 0.0 | 3.18 Comm | 0.3175 | 0.3175 | 0.3175 | 0.0 | 2.16 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.01 Other | | 0.6279 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1522719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522719 -484.46525 -484.46525 -197.34708 365.65783 32.008702 -989.70776 -484.46525 0 1522800 -484.46699 -484.46699 -3.3586666 -15.574845 7.9800481 -2.4812024 -484.46699 0 1522900 -484.46701 -484.46701 1.078118 -3.096868 11.582912 -5.2516897 -484.46701 0 1523000 -484.46701 -484.46701 0.059970369 0.33967322 -0.20424194 0.044479828 -484.46701 0 1523100 -484.46701 -484.46701 0.12763209 -0.070834479 0.25636822 0.19736253 -484.46701 0 1523200 -484.46701 -484.46701 -0.0020873313 0.0043054032 -0.002724113 -0.007843284 -484.46701 0 1523300 -484.46701 -484.46701 -9.5311165e-06 -2.109798e-05 3.647055e-06 -1.1142425e-05 -484.46701 0 1523400 -484.46701 -484.46701 -2.4180166e-07 -4.5239171e-07 -1.5952624e-07 -1.1348704e-07 -484.46701 0 1523500 -484.46701 -484.46701 1.3842157e-07 9.676328e-08 1.6173495e-07 1.5676648e-07 -484.46701 0 1523600 -484.46701 -484.46701 1.7376397e-09 2.7487329e-09 1.4443022e-09 1.0198842e-09 -484.46701 0 1523612 -484.46701 -484.46701 1.1365601e-09 2.9041088e-10 2.4155438e-09 7.0372558e-10 -484.46701 0 Loop time of 17.411 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.465248243 -484.467014169 -484.467014169 Force two-norm initial, final = 0.876334 3.17693e-12 Force max component initial, final = 0.788612 1.92453e-12 Final line search alpha, max atom move = 1 1.92453e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 88.56 Neigh | 0.38743 | 0.38743 | 0.38743 | 0.0 | 2.23 Comm | 0.42577 | 0.42577 | 0.42577 | 0.0 | 2.45 Output | 0.016757 | 0.016757 | 0.016757 | 0.0 | 0.10 Modify | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.13 Other | | 1.14 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1523612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523612 -484.58389 -484.58389 -277.61701 452.41124 35.824065 -1321.0863 -484.58389 0 1523700 -484.58697 -484.58697 9.1808885 2.800737 33.496469 -8.7545401 -484.58697 0 1523800 -484.58704 -484.58704 0.94886995 0.36051166 -0.57967078 3.065769 -484.58704 0 1523900 -484.58704 -484.58704 0.11238671 1.7154637 -1.0229158 -0.35538772 -484.58704 0 1524000 -484.58704 -484.58704 -0.018081159 -0.027757549 -0.0054062265 -0.021079701 -484.58704 0 1524100 -484.58704 -484.58704 -0.0032653001 -0.0058427229 -0.00031017902 -0.0036429983 -484.58704 0 1524200 -484.58704 -484.58704 -5.1063534e-05 -5.5494755e-05 7.9660892e-05 -0.00017735674 -484.58704 0 1524300 -484.58704 -484.58704 -3.4013893e-05 -1.602254e-05 -3.5169276e-05 -5.0849863e-05 -484.58704 0 1524348 -484.58704 -484.58704 3.6972176e-06 1.1947133e-06 6.1884974e-06 3.7084423e-06 -484.58704 0 Loop time of 14.6162 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.583888729 -484.587040665 -484.587040665 Force two-norm initial, final = 1.15978 6.63001e-09 Force max component initial, final = 1.0525 4.92956e-09 Final line search alpha, max atom move = 1 4.92956e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 86.52 Neigh | 0.72513 | 0.72513 | 0.72513 | 0.0 | 4.96 Comm | 0.31412 | 0.31412 | 0.31412 | 0.0 | 2.15 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 0.9295 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1524348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524348 -484.73051 -484.73051 -319.17815 561.16235 62.174305 -1580.8711 -484.73051 0 1524400 -484.73491 -484.73491 84.967593 -38.280772 136.48529 156.69826 -484.73491 0 1524500 -484.73518 -484.73518 -6.3039753 -19.767787 4.5399541 -3.6840932 -484.73518 0 1524600 -484.7352 -484.7352 7.9216586 6.645862 20.547603 -3.4284891 -484.7352 0 1524700 -484.7352 -484.7352 1.05773 5.0449198 1.6929473 -3.5646771 -484.7352 0 1524800 -484.7352 -484.7352 0.070552407 0.04560304 -0.000524162 0.16657834 -484.7352 0 1524900 -484.7352 -484.7352 0.0071291715 -0.0018769267 0.02197849 0.0012859512 -484.7352 0 1525000 -484.7352 -484.7352 -9.0592241e-06 0.00015495979 -8.2718202e-05 -9.9419257e-05 -484.7352 0 1525100 -484.7352 -484.7352 -1.0056839e-07 3.2531382e-06 3.7569941e-06 -7.3118375e-06 -484.7352 0 1525200 -484.7352 -484.7352 -2.1948371e-09 -2.3244731e-09 -4.2952254e-09 3.518702e-11 -484.7352 0 1525300 -484.7352 -484.7352 -7.9744674e-09 -5.0931569e-10 -4.2106001e-09 -1.9203486e-08 -484.7352 0 1525315 -484.7352 -484.7352 -1.9031282e-09 -2.3981692e-09 -2.1918575e-09 -1.119358e-09 -484.7352 0 Loop time of 19.0591 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.730514713 -484.735199605 -484.735199605 Force two-norm initial, final = 1.39498 3.97754e-12 Force max component initial, final = 1.2592 1.90941e-12 Final line search alpha, max atom move = 1 1.90941e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.776 | 16.776 | 16.776 | 0.0 | 88.02 Neigh | 0.6205 | 0.6205 | 0.6205 | 0.0 | 3.26 Comm | 0.57359 | 0.57359 | 0.57359 | 0.0 | 3.01 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.01 Other | | 1.087 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1525315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525315 -484.90176 -484.90176 -363.83846 649.91896 87.682705 -1829.1171 -484.90176 0 1525400 -484.90798 -484.90798 31.43536 -135.94733 91.703133 138.55028 -484.90798 0 1525500 -484.90814 -484.90814 5.0311125 5.7298852 -0.87835168 10.241804 -484.90814 0 1525600 -484.90814 -484.90814 -0.37866409 -2.7924106 2.5269971 -0.87057874 -484.90814 0 1525700 -484.90814 -484.90814 -3.7415169 -2.8682639 -5.2727292 -3.0835575 -484.90814 0 1525800 -484.90814 -484.90814 -0.068705267 -0.12252142 0.0015642168 -0.085158602 -484.90814 0 1525900 -484.90814 -484.90814 0.00091053711 0.0064250615 0.0029892758 -0.006682726 -484.90814 0 1526000 -484.90814 -484.90814 0.002006177 0.0015850898 0.0033614331 0.0010720082 -484.90814 0 1526100 -484.90814 -484.90814 -2.7711407e-07 -1.1414462e-06 -1.9965167e-06 2.3066206e-06 -484.90814 0 1526147 -484.90814 -484.90814 1.5085743e-07 2.7902168e-07 2.2966861e-07 -5.611801e-08 -484.90814 0 Loop time of 16.7214 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.901762128 -484.908140647 -484.908140647 Force two-norm initial, final = 1.61415 2.96206e-10 Force max component initial, final = 1.45658 2.22086e-10 Final line search alpha, max atom move = 1 2.22086e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 87.59 Neigh | 0.98016 | 0.98016 | 0.98016 | 0.0 | 5.86 Comm | 0.26765 | 0.26765 | 0.26765 | 0.0 | 1.60 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.01 Other | | 0.8244 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 112 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 : 1526147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526147 -485.09378 -485.09378 -403.49965 656.37163 127.67653 -1994.5471 -485.09378 0 1526200 -485.10108 -485.10108 -78.418755 -68.35103 -5.1634485 -161.74179 -485.10108 0 1526300 -485.10159 -485.10159 -8.0403484 53.013265 -27.344724 -49.789586 -485.10159 0 1526400 -485.1016 -485.1016 -1.6735216 -10.145915 1.0401354 4.0852151 -485.1016 0 1526500 -485.10161 -485.10161 -0.029607449 -0.78052446 -0.55363563 1.2453377 -485.10161 0 1526600 -485.10161 -485.10161 -0.00017139326 -0.0013873663 0.0010919919 -0.00021880544 -485.10161 0 1526700 -485.10161 -485.10161 -3.7497465e-06 -9.2765964e-06 3.3826099e-06 -5.3552531e-06 -485.10161 0 1526800 -485.10161 -485.10161 -1.2672549e-08 -2.4112216e-07 2.2785112e-07 -2.4746608e-08 -485.10161 0 1526900 -485.10161 -485.10161 3.060424e-08 7.6264531e-08 2.0038893e-08 -4.4907025e-09 -485.10161 0 1526997 -485.10161 -485.10161 -2.8458374e-09 -2.7066796e-09 4.0016245e-09 -9.8324571e-09 -485.10161 0 Loop time of 17.098 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 = -485.093779221 -485.101606172 -485.101606172 Force two-norm initial, final = 1.7503 1.29628e-11 Force max component initial, final = 1.58786 7.82891e-12 Final line search alpha, max atom move = 1 7.82891e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 84.91 Neigh | 0.90437 | 0.90437 | 0.90437 | 0.0 | 5.29 Comm | 0.41639 | 0.41639 | 0.41639 | 0.0 | 2.44 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.042574 | 0.042574 | 0.042574 | 0.0 | 0.25 Other | | 1.216 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526997 -485.29999 -485.29999 -444.21711 618.93479 171.25848 -2122.8446 -485.29999 0 1527000 -485.30384 -485.30384 -483.17286 -2638.0406 858.07277 330.44923 -485.30384 0 1527100 -485.30884 -485.30884 -77.471658 83.143411 -234.03506 -81.523324 -485.30884 0 1527200 -485.30898 -485.30898 3.5422127 6.2900692 2.3112515 2.0253175 -485.30898 0 1527300 -485.30898 -485.30898 -0.47500867 -0.1425466 -5.4778411 4.1953617 -485.30898 0 1527400 -485.30898 -485.30898 0.054831578 0.15934705 0.14801417 -0.14286648 -485.30898 0 1527500 -485.30898 -485.30898 -0.022497357 -0.041492518 -0.05538311 0.029383558 -485.30898 0 1527600 -485.30898 -485.30898 -0.0078845929 0.009951371 -0.013409474 -0.020195676 -485.30898 0 1527700 -485.30898 -485.30898 0.00023955042 0.0015043476 0.0001032507 -0.00088894702 -485.30898 0 Loop time of 14.2251 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.299986852 -485.308981471 -485.308981471 Force two-norm initial, final = 1.84628 1.4263e-06 Force max component initial, final = 1.6895 1.1966e-06 Final line search alpha, max atom move = 1 1.1966e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 85.77 Neigh | 1.045 | 1.045 | 1.045 | 0.0 | 7.35 Comm | 0.20028 | 0.20028 | 0.20028 | 0.0 | 1.41 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.15 Other | | 0.7567 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 110 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 : 1527700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527700 -485.5125 -485.5125 -443.53131 563.58396 226.88649 -2121.0644 -485.5125 0 1527800 -485.52182 -485.52182 -21.337271 -42.830867 -45.093577 23.912632 -485.52182 0 1527900 -485.52185 -485.52185 -2.3523696 -14.048188 -1.1412538 8.132333 -485.52185 0 1528000 -485.52185 -485.52185 0.22717409 0.40611441 0.17634178 0.09906607 -485.52185 0 1528100 -485.52185 -485.52185 0.0086656392 0.011917845 0.059149223 -0.04507015 -485.52185 0 1528200 -485.52185 -485.52185 -0.0083351864 -0.020707051 0.0095572061 -0.013855715 -485.52185 0 1528300 -485.52185 -485.52185 -0.00033095668 -0.0022137635 0.00088180556 0.00033908793 -485.52185 0 1528400 -485.52185 -485.52185 -1.2192399e-05 -0.00017130886 -9.1706709e-05 0.00022643837 -485.52185 0 1528500 -485.52185 -485.52185 2.9572483e-08 8.2210936e-08 -2.7542652e-09 9.2607796e-09 -485.52185 0 1528545 -485.52185 -485.52185 -7.3456701e-09 1.3081952e-09 -1.0492005e-08 -1.28532e-08 -485.52185 0 Loop time of 16.6057 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.512495937 -485.521854253 -485.521854253 Force two-norm initial, final = 1.83996 1.56813e-11 Force max component initial, final = 1.68755 1.02284e-11 Final line search alpha, max atom move = 1 1.02284e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.824 | 14.824 | 14.824 | 0.0 | 89.27 Neigh | 0.60096 | 0.60096 | 0.60096 | 0.0 | 3.62 Comm | 0.35085 | 0.35085 | 0.35085 | 0.0 | 2.11 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022289 | 0.022289 | 0.022289 | 0.0 | 0.13 Other | | 0.807 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1528545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528545 -485.72095 -485.72095 -430.35984 451.30236 296.4502 -2038.8321 -485.72095 0 1528600 -485.72953 -485.72953 -8.3866161 0.70362581 -8.089277 -17.774197 -485.72953 0 1528700 -485.72988 -485.72988 3.3691788 -4.4401994 9.8165706 4.7311654 -485.72988 0 1528800 -485.72988 -485.72988 2.2952947 6.6989923 -0.0088757417 0.19576739 -485.72988 0 1528900 -485.72988 -485.72988 0.47672448 0.49827104 0.43313962 0.49876279 -485.72988 0 1529000 -485.72988 -485.72988 -0.0055492884 0.017989128 -0.10429717 0.06966018 -485.72988 0 1529100 -485.72988 -485.72988 0.02799517 0.02051366 0.050990203 0.012481647 -485.72988 0 1529200 -485.72988 -485.72988 0.048508004 0.10827912 0.020010187 0.017234703 -485.72988 0 1529300 -485.72988 -485.72988 6.6343339e-06 6.8678392e-05 0.00016270913 -0.00021148453 -485.72988 0 1529400 -485.72988 -485.72988 5.0329097e-08 -7.6085811e-08 -7.2996913e-08 3.0007002e-07 -485.72988 0 1529415 -485.72988 -485.72988 2.2452502e-07 1.5799953e-06 2.6736529e-07 -1.1737856e-06 -485.72988 0 Loop time of 17.0747 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.720945307 -485.729882237 -485.729882237 Force two-norm initial, final = 1.76101 1.59042e-09 Force max component initial, final = 1.62163 1.25604e-09 Final line search alpha, max atom move = 1 1.25604e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.134 | 15.134 | 15.134 | 0.0 | 88.63 Neigh | 0.64715 | 0.64715 | 0.64715 | 0.0 | 3.79 Comm | 0.33204 | 0.33204 | 0.33204 | 0.0 | 1.94 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 0.9596 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529415 -485.91363 -485.91363 -402.41062 288.10911 375.24768 -1870.5886 -485.91363 0 1529500 -485.92103 -485.92103 -94.306699 -80.532765 -111.34712 -91.04021 -485.92103 0 1529600 -485.92126 -485.92126 -4.0457452 6.6266133 -8.432481 -10.331368 -485.92126 0 1529700 -485.92126 -485.92126 -0.64396674 1.4467645 -7.2348637 3.856199 -485.92126 0 1529800 -485.92126 -485.92126 -0.033273594 2.8130086 1.6495405 -4.5623698 -485.92126 0 1529900 -485.92126 -485.92126 -0.26867827 -0.38537904 0.12572936 -0.54638513 -485.92126 0 1530000 -485.92126 -485.92126 -0.015183594 -0.019040944 -0.0014355577 -0.025074281 -485.92126 0 1530100 -485.92126 -485.92126 -0.0011752023 -0.0010918723 -0.0014974492 -0.0009362854 -485.92126 0 1530200 -485.92126 -485.92126 9.1910054e-08 -2.8927243e-07 -3.6378894e-07 9.2879154e-07 -485.92126 0 1530300 -485.92126 -485.92126 4.4070486e-08 7.2222475e-08 9.6348406e-09 5.0354144e-08 -485.92126 0 1530387 -485.92126 -485.92126 7.6349192e-09 -2.8127811e-09 1.3016733e-08 1.2700806e-08 -485.92126 0 Loop time of 19.8131 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.913627184 -485.921261465 -485.921261465 Force two-norm initial, final = 1.61109 1.57029e-11 Force max component initial, final = 1.48738 1.03469e-11 Final line search alpha, max atom move = 1 1.03469e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.629 | 16.629 | 16.629 | 0.0 | 83.93 Neigh | 1.3181 | 1.3181 | 1.3181 | 0.0 | 6.65 Comm | 0.61027 | 0.61027 | 0.61027 | 0.0 | 3.08 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.018542 | 0.018542 | 0.018542 | 0.0 | 0.09 Other | | 1.237 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530387 -486.07802 -486.07802 -342.19172 84.335542 463.91013 -1574.8208 -486.07802 0 1530400 -486.08227 -486.08227 307.71044 567.47845 517.94946 -162.29658 -486.08227 0 1530500 -486.08351 -486.08351 -15.718683 27.910153 -30.78285 -44.283353 -486.08351 0 1530600 -486.08352 -486.08352 0.38594615 1.2074279 1.2169979 -1.2665874 -486.08352 0 1530700 -486.08352 -486.08352 -0.45918205 -0.81093704 0.0092121347 -0.57582126 -486.08352 0 1530800 -486.08352 -486.08352 -0.01680654 -0.0058437131 -0.04838396 0.0038080543 -486.08352 0 1530900 -486.08352 -486.08352 -0.0064808 -0.0098296475 -0.036769348 0.027156596 -486.08352 0 1530967 -486.08352 -486.08352 0.0098437854 -0.0059892079 0.0087226871 0.026797877 -486.08352 0 Loop time of 11.5956 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 = -486.078022479 -486.083521143 -486.083521143 Force two-norm initial, final = 1.37199 2.53761e-05 Force max component initial, final = 1.25188 2.13068e-05 Final line search alpha, max atom move = 1 2.13068e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8373 | 9.8373 | 9.8373 | 0.0 | 84.84 Neigh | 0.55046 | 0.55046 | 0.55046 | 0.0 | 4.75 Comm | 0.32547 | 0.32547 | 0.32547 | 0.0 | 2.81 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.8809 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1530967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530967 -486.20319 -486.20319 -266.86035 -160.55079 550.80455 -1190.8348 -486.20319 0 1531000 -486.20599 -486.20599 -28.752126 -93.239234 27.948186 -20.96533 -486.20599 0 1531100 -486.20639 -486.20639 12.400954 30.186425 8.4904754 -1.4740399 -486.20639 0 1531200 -486.2064 -486.2064 -3.805588 -6.6087852 -4.4165894 -0.3913893 -486.2064 0 1531300 -486.2064 -486.2064 0.17479717 3.1495168 0.084782341 -2.7099076 -486.2064 0 1531400 -486.2064 -486.2064 -0.19207625 -0.59400541 -0.4602239 0.47800057 -486.2064 0 1531480 -486.2064 -486.2064 -0.040936472 -0.042937218 -0.0013708622 -0.078501336 -486.2064 0 Loop time of 10.4191 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.203188237 -486.206400102 -486.206400102 Force two-norm initial, final = 1.0977 7.29094e-05 Force max component initial, final = 0.946433 6.24001e-05 Final line search alpha, max atom move = 1 6.24001e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0914 | 9.0914 | 9.0914 | 0.0 | 87.26 Neigh | 0.65898 | 0.65898 | 0.65898 | 0.0 | 6.32 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 1.95 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.4641 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1531480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531480 -486.28188 -486.28188 -157.96315 -366.53183 615.76866 -723.12627 -486.28188 0 1531500 -486.283 -486.283 -11.467539 69.479912 -28.824654 -75.057873 -486.283 0 1531600 -486.2832 -486.2832 -11.337747 -9.4793162 -8.4454837 -16.08844 -486.2832 0 1531700 -486.2832 -486.2832 -0.2562251 -2.502098 3.1602323 -1.4268096 -486.2832 0 1531800 -486.2832 -486.2832 0.039652025 -0.24617968 0.40477135 -0.03963559 -486.2832 0 1531900 -486.2832 -486.2832 -0.013096699 0.004023728 0.027439489 -0.070753314 -486.2832 0 1532000 -486.2832 -486.2832 -6.1751855e-05 2.172626e-05 -0.00012348483 -8.3496993e-05 -486.2832 0 1532100 -486.2832 -486.2832 -3.145882e-07 -4.205049e-07 -6.039815e-08 -4.6286156e-07 -486.2832 0 1532200 -486.2832 -486.2832 -7.4182836e-09 1.2801101e-09 -5.3771926e-09 -1.8157768e-08 -486.2832 0 1532254 -486.2832 -486.2832 -2.653016e-09 -7.0280614e-09 -8.9827084e-10 -3.2715743e-11 -486.2832 0 Loop time of 15.3681 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.281881494 -486.283204995 -486.283204995 Force two-norm initial, final = 0.833556 8.51297e-12 Force max component initial, final = 0.574625 5.58498e-12 Final line search alpha, max atom move = 1 5.58498e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.412 | 13.412 | 13.412 | 0.0 | 87.27 Neigh | 0.62292 | 0.62292 | 0.62292 | 0.0 | 4.05 Comm | 0.35869 | 0.35869 | 0.35869 | 0.0 | 2.33 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.083266 | 0.083266 | 0.083266 | 0.0 | 0.54 Other | | 0.8904 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1532254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532254 -486.31265 -486.31265 -59.127799 -576.80522 675.76424 -276.34241 -486.31265 0 1532300 -486.31298 -486.31298 -11.307967 -27.595562 -10.576442 4.2481048 -486.31298 0 1532400 -486.31298 -486.31298 4.0602045 3.2190748 5.4334176 3.528121 -486.31298 0 1532500 -486.31298 -486.31298 -0.38673988 0.093738913 -0.33360775 -0.9203508 -486.31298 0 1532600 -486.31298 -486.31298 -0.022667064 -0.013854978 -0.03657307 -0.017573145 -486.31298 0 1532692 -486.31298 -486.31298 -0.0032592601 -0.00045452059 -0.00048621242 -0.0088370474 -486.31298 0 Loop time of 8.48864 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.312652894 -486.312983824 -486.312983824 Force two-norm initial, final = 0.743829 2.18821e-05 Force max component initial, final = 0.536937 7.23048e-06 Final line search alpha, max atom move = 1 7.23048e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5054 | 7.5054 | 7.5054 | 0.0 | 88.42 Neigh | 0.11073 | 0.11073 | 0.11073 | 0.0 | 1.30 Comm | 0.17104 | 0.17104 | 0.17104 | 0.0 | 2.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.7003 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1532692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532692 -486.29951 -486.29951 17.412461 -785.96962 708.19538 130.01162 -486.29951 0 1532700 -486.29973 -486.29973 -13.045974 -15.483276 -0.45157625 -23.203069 -486.29973 0 1532800 -486.29976 -486.29976 1.187836 0.41786437 0.033679568 3.1119641 -486.29976 0 1532900 -486.29976 -486.29976 0.090754475 0.09968584 0.080414007 0.092163579 -486.29976 0 1533000 -486.29976 -486.29976 0.28361265 0.51908185 0.22366719 0.10808892 -486.29976 0 1533100 -486.29976 -486.29976 -0.0074193448 -0.10579434 -0.0035678753 0.08710418 -486.29976 0 1533200 -486.29976 -486.29976 -0.001665731 -0.0025190067 -0.0064949026 0.0040167163 -486.29976 0 1533300 -486.29976 -486.29976 -0.002074451 -0.0010473595 -0.004884301 -0.00029169265 -486.29976 0 1533400 -486.29976 -486.29976 -1.3713475e-05 -3.3244208e-05 -4.0246454e-05 3.2350238e-05 -486.29976 0 1533500 -486.29976 -486.29976 -5.555021e-08 -1.7765873e-08 -6.0913265e-08 -8.7971493e-08 -486.29976 0 1533530 -486.29976 -486.29976 -2.0393628e-08 -1.2691491e-08 -3.5564183e-08 -1.292521e-08 -486.29976 0 Loop time of 16.0302 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.299505142 -486.29975754 -486.29975754 Force two-norm initial, final = 0.84826 3.66869e-11 Force max component initial, final = 0.62448 2.82489e-11 Final line search alpha, max atom move = 1 2.82489e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 88.81 Neigh | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.97 Comm | 0.504 | 0.504 | 0.504 | 0.0 | 3.14 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.14 Other | | 1.112 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1533530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533530 -486.25128 -486.25128 107.20818 -898.7756 749.09386 471.30627 -486.25128 0 1533600 -486.252 -486.252 16.794567 10.866894 33.496369 6.0204386 -486.252 0 1533700 -486.25201 -486.25201 0.19927444 0.92628152 0.30673783 -0.63519604 -486.25201 0 1533800 -486.25201 -486.25201 -0.080118488 -0.25059334 0.045741979 -0.035504099 -486.25201 0 1533900 -486.25201 -486.25201 1.1255564 0.67040407 1.5886342 1.1176308 -486.25201 0 1534000 -486.25201 -486.25201 8.8892347e-05 -2.9313857e-05 0.00014298479 0.00015300611 -486.25201 0 1534100 -486.25201 -486.25201 -1.5771394e-05 3.8183956e-05 -4.5602318e-05 -3.989582e-05 -486.25201 0 1534200 -486.25201 -486.25201 3.4229156e-07 4.027333e-07 1.0518306e-07 5.1895832e-07 -486.25201 0 1534240 -486.25201 -486.25201 2.8007457e-07 2.4494987e-07 2.3297994e-07 3.6229391e-07 -486.25201 0 Loop time of 13.8676 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.251276415 -486.252008283 -486.252008283 Force two-norm initial, final = 1.01072 3.96223e-10 Force max component initial, final = 0.714116 2.87839e-10 Final line search alpha, max atom move = 1 2.87839e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 85.60 Neigh | 0.48047 | 0.48047 | 0.48047 | 0.0 | 3.46 Comm | 0.47585 | 0.47585 | 0.47585 | 0.0 | 3.43 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.16 Other | | 1.019 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1534240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534240 -486.31444 -486.31444 -138.57694 10.891614 174.59646 -601.21889 -486.31444 0 1534300 -486.31526 -486.31526 15.051367 7.2183786 19.045059 18.890663 -486.31526 0 1534400 -486.31528 -486.31528 0.41487308 -0.55421903 1.1153839 0.68345442 -486.31528 0 1534500 -486.31528 -486.31528 -0.258548 -0.55454726 -0.2064027 -0.014694051 -486.31528 0 1534600 -486.31528 -486.31528 -1.1977806e-05 -1.6686612e-05 2.3940412e-06 -2.1640846e-05 -486.31528 0 1534700 -486.31528 -486.31528 -4.7734108e-07 -3.8744505e-07 -3.3943552e-07 -7.0514268e-07 -486.31528 0 1534800 -486.31528 -486.31528 -1.5012508e-09 1.289359e-09 7.9732463e-09 -1.3766358e-08 -486.31528 0 1534846 -486.31528 -486.31528 -1.437969e-08 -1.7024948e-08 -1.8832741e-08 -7.2813809e-09 -486.31528 0 Loop time of 12.0384 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.3144396 -486.315276062 -486.315276062 Force two-norm initial, final = 0.52383 2.4021e-11 Force max component initial, final = 0.477722 1.49619e-11 Final line search alpha, max atom move = 1 1.49619e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 86.49 Neigh | 0.53733 | 0.53733 | 0.53733 | 0.0 | 4.46 Comm | 0.46926 | 0.46926 | 0.46926 | 0.0 | 3.90 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.01 Other | | 0.6178 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1534846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534846 -486.25213 -486.25213 135.34164 -951.98002 753.00991 604.99502 -486.25213 0 1534900 -486.25314 -486.25314 9.1238459 1.1931101 18.340893 7.8375346 -486.25314 0 1535000 -486.25318 -486.25318 10.054999 6.8616455 4.6726717 18.630679 -486.25318 0 1535100 -486.25318 -486.25318 0.788375 0.16806499 -0.55230137 2.7493614 -486.25318 0 1535200 -486.25318 -486.25318 -0.14206548 -0.17630488 -0.14579944 -0.1040921 -486.25318 0 1535300 -486.25318 -486.25318 0.078415955 0.014234244 0.061945862 0.15906776 -486.25318 0 1535400 -486.25318 -486.25318 0.0011574585 -0.00017971622 0.0023722974 0.0012797944 -486.25318 0 1535422 -486.25318 -486.25318 1.1356031e-05 -1.7686504e-05 3.1720354e-05 2.0034243e-05 -486.25318 0 Loop time of 11.5236 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.2521311 -486.253178464 -486.253178464 Force two-norm initial, final = 1.09026 1.51478e-07 Force max component initial, final = 0.756374 3.3687e-08 Final line search alpha, max atom move = 1 3.3687e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.204 | 10.204 | 10.204 | 0.0 | 88.55 Neigh | 0.50019 | 0.50019 | 0.50019 | 0.0 | 4.34 Comm | 0.22723 | 0.22723 | 0.22723 | 0.0 | 1.97 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.01 Other | | 0.591 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535422 -486.17632 -486.17632 181.45542 -915.59276 701.07431 758.88472 -486.17632 0 1535500 -486.17772 -486.17772 -3.884821 -5.3928843 6.7571881 -13.018767 -486.17772 0 1535600 -486.17774 -486.17774 0.52196642 0.88124487 0.34296785 0.34168655 -486.17774 0 1535700 -486.17774 -486.17774 0.04575728 0.073751467 -0.064279769 0.12780014 -486.17774 0 1535710 -486.17774 -486.17774 0.012597814 0.017250906 -0.00024311171 0.020785649 -486.17774 0 Loop time of 5.92019 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.176323087 -486.177737626 -486.177737626 Force two-norm initial, final = 1.1153 2.24767e-05 Force max component initial, final = 0.727518 1.65145e-05 Final line search alpha, max atom move = 1 1.65145e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8282 | 4.8282 | 4.8282 | 0.0 | 81.55 Neigh | 0.50013 | 0.50013 | 0.50013 | 0.0 | 8.45 Comm | 0.20318 | 0.20318 | 0.20318 | 0.0 | 3.43 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.388 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1535710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535710 -486.09831 -486.09831 168.06106 -848.39779 589.47907 763.10192 -486.09831 0 1535800 -486.09969 -486.09969 -18.404344 -38.686543 -5.1881738 -11.338315 -486.09969 0 1535900 -486.09972 -486.09972 -1.9156191 -12.172496 2.1573989 4.2682398 -486.09972 0 1536000 -486.09972 -486.09972 2.1277109 0.010982978 4.5559691 1.8161807 -486.09972 0 1536100 -486.09972 -486.09972 0.046987906 -0.69414434 0.03740446 0.7977036 -486.09972 0 1536200 -486.09972 -486.09972 0.004557401 -0.0014895744 0.023723545 -0.0085617671 -486.09972 0 1536300 -486.09972 -486.09972 -0.0056658964 -0.0041451406 -0.004780189 -0.0080723595 -486.09972 0 1536400 -486.09972 -486.09972 -7.2430774e-05 -0.00011278042 5.0416373e-05 -0.00015492827 -486.09972 0 1536500 -486.09972 -486.09972 -1.6393643e-08 -4.4924429e-09 -1.9175612e-08 -2.5512873e-08 -486.09972 0 1536590 -486.09972 -486.09972 -1.4638727e-08 -8.2511665e-08 3.2241842e-08 6.3536406e-09 -486.09972 0 Loop time of 17.7118 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.098311769 -486.099720626 -486.099720626 Force two-norm initial, final = 1.04138 7.30033e-11 Force max component initial, final = 0.674195 6.55965e-11 Final line search alpha, max atom move = 1 6.55965e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.23 | 15.23 | 15.23 | 0.0 | 85.99 Neigh | 0.88952 | 0.88952 | 0.88952 | 0.0 | 5.02 Comm | 0.54106 | 0.54106 | 0.54106 | 0.0 | 3.05 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 1.048 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 108 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 : 1536590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536590 -486.02727 -486.02727 166.75923 -701.78852 483.01324 719.05297 -486.02727 0 1536600 -486.02817 -486.02817 7.9794827 -11.709062 31.582291 4.0652196 -486.02817 0 1536700 -486.02842 -486.02842 2.8656018 1.999688 1.8948199 4.7022974 -486.02842 0 1536800 -486.02842 -486.02842 -0.26499321 -0.3937882 -0.3534081 -0.047783327 -486.02842 0 1536900 -486.02843 -486.02843 -0.04464671 -0.1510207 -0.12909516 0.14617572 -486.02843 0 1537000 -486.02843 -486.02843 0.0042411211 0.0045730252 0.0023895102 0.0057608278 -486.02843 0 1537100 -486.02843 -486.02843 1.0801362e-06 3.0015565e-06 1.9589589e-06 -1.720107e-06 -486.02843 0 1537200 -486.02843 -486.02843 5.5304986e-08 4.425076e-08 1.0313947e-07 1.8524732e-08 -486.02843 0 1537246 -486.02843 -486.02843 -2.1480638e-08 2.9222049e-08 1.1889905e-08 -1.0555387e-07 -486.02843 0 Loop time of 12.8237 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 = -486.027266425 -486.028425044 -486.028425044 Force two-norm initial, final = 0.906003 9.0404e-11 Force max component initial, final = 0.571467 8.38818e-11 Final line search alpha, max atom move = 1 8.38818e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.531 | 11.531 | 11.531 | 0.0 | 89.92 Neigh | 0.39911 | 0.39911 | 0.39911 | 0.0 | 3.11 Comm | 0.22263 | 0.22263 | 0.22263 | 0.0 | 1.74 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.01 Other | | 0.6691 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1537246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537246 -485.97009 -485.97009 129.76903 -534.58382 359.44676 564.44416 -485.97009 0 1537300 -485.9708 -485.9708 0.51994229 27.168924 -42.205073 16.595976 -485.9708 0 1537400 -485.97082 -485.97082 0.6974285 3.3813393 -0.76951897 -0.51953486 -485.97082 0 1537500 -485.97082 -485.97082 0.62185698 1.3540622 -1.0864926 1.5980014 -485.97082 0 1537600 -485.97082 -485.97082 -0.0067272296 -0.0072247732 -0.0057436135 -0.007213302 -485.97082 0 1537700 -485.97082 -485.97082 -2.3791711e-05 1.0274921e-05 -2.9017528e-05 -5.2632526e-05 -485.97082 0 1537725 -485.97082 -485.97082 -3.4355312e-05 -9.5509922e-06 -2.4850098e-06 -9.1029934e-05 -485.97082 0 Loop time of 9.68997 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.970092122 -485.970821487 -485.970821487 Force two-norm initial, final = 0.69756 1.53703e-07 Force max component initial, final = 0.448635 7.23482e-08 Final line search alpha, max atom move = 1 7.23482e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.322 | 8.322 | 8.322 | 0.0 | 85.88 Neigh | 0.52292 | 0.52292 | 0.52292 | 0.0 | 5.40 Comm | 0.16249 | 0.16249 | 0.16249 | 0.0 | 1.68 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.22 Other | | 0.6609 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1537725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537725 -485.93171 -485.93171 85.270505 -353.28909 216.19419 392.90642 -485.93171 0 1537800 -485.93204 -485.93204 -0.9318785 5.497348 0.72697951 -9.019963 -485.93204 0 1537900 -485.93204 -485.93204 0.041280824 -1.6599774 0.11358997 1.6702299 -485.93204 0 1538000 -485.93204 -485.93204 -0.60001204 -0.46389981 -0.78345671 -0.55267958 -485.93204 0 1538100 -485.93204 -485.93204 0.059851637 0.35630013 0.12778565 -0.30453087 -485.93204 0 1538200 -485.93204 -485.93204 0.00043407243 -0.0019216575 0.0018182401 0.0014056347 -485.93204 0 1538300 -485.93204 -485.93204 2.951085e-06 -6.8053766e-06 2.2324672e-05 -6.6660407e-06 -485.93204 0 1538400 -485.93204 -485.93204 1.4359392e-08 1.2505757e-09 2.7559553e-08 1.4268047e-08 -485.93204 0 1538495 -485.93204 -485.93204 1.9287561e-08 2.769103e-08 1.9968378e-08 1.0203274e-08 -485.93204 0 Loop time of 14.9895 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.931705052 -485.932043222 -485.932043222 Force two-norm initial, final = 0.465246 2.93578e-11 Force max component initial, final = 0.312316 2.20149e-11 Final line search alpha, max atom move = 1 2.20149e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.568 | 13.568 | 13.568 | 0.0 | 90.52 Neigh | 0.18113 | 0.18113 | 0.18113 | 0.0 | 1.21 Comm | 0.2718 | 0.2718 | 0.2718 | 0.0 | 1.81 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.15 Other | | 0.9463 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1538495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538495 -485.91486 -485.91486 30.951404 -155.32265 89.204217 158.97264 -485.91486 0 1538500 -485.91491 -485.91491 -11.589989 -6.0871046 -18.032529 -10.650333 -485.91491 0 1538600 -485.91493 -485.91493 1.2157188 -2.2552956 0.79309082 5.1093612 -485.91493 0 1538700 -485.91493 -485.91493 0.6641763 -0.2829317 0.83858687 1.4368737 -485.91493 0 1538800 -485.91493 -485.91493 -0.27204771 -0.046890068 -0.21997919 -0.54927386 -485.91493 0 1538900 -485.91493 -485.91493 0.116608 0.045330722 0.10421834 0.20027494 -485.91493 0 1539000 -485.91493 -485.91493 0.0017781898 0.00099899423 -0.0028411501 0.0071767254 -485.91493 0 1539100 -485.91493 -485.91493 -2.9330302e-05 -0.0020965391 -0.0040792905 0.0060878387 -485.91493 0 1539200 -485.91493 -485.91493 1.0938949e-06 0.00011119834 -0.00021027892 0.00010236226 -485.91493 0 1539298 -485.91493 -485.91493 -1.6193078e-07 7.8354151e-07 -1.492147e-06 2.2281321e-07 -485.91493 0 Loop time of 15.4616 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.914863919 -485.914929156 -485.914929156 Force two-norm initial, final = 0.19587 1.53561e-09 Force max component initial, final = 0.126371 1.18613e-09 Final line search alpha, max atom move = 1 1.18613e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 90.89 Neigh | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.95 Comm | 0.37776 | 0.37776 | 0.37776 | 0.0 | 2.44 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.01 Other | | 0.8823 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1539298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539298 -485.92081 -485.92081 -1.8089669 76.968739 -29.054688 -53.340951 -485.92081 0 1539300 -485.92081 -485.92081 -11.312858 -25.824718 25.542304 -33.656161 -485.92081 0 1539400 -485.92082 -485.92082 0.5113657 0.42853472 1.1715295 -0.065967077 -485.92082 0 1539500 -485.92082 -485.92082 1.8305605 0.61612012 2.2618552 2.6137063 -485.92082 0 1539600 -485.92082 -485.92082 0.049413533 0.089304682 0.019218818 0.039717099 -485.92082 0 1539700 -485.92082 -485.92082 0.025295709 0.017932671 0.064082001 -0.0061275441 -485.92082 0 1539736 -485.92082 -485.92082 3.7103351e-05 -1.0440008e-05 -0.00013832068 0.00026007074 -485.92082 0 Loop time of 8.44144 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.920808749 -485.920824593 -485.920824593 Force two-norm initial, final = 0.0814153 6.40402e-07 Force max component initial, final = 0.0611856 2.06743e-07 Final line search alpha, max atom move = 1 2.06743e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.464 | 7.464 | 7.464 | 0.0 | 88.42 Neigh | 0.028667 | 0.028667 | 0.028667 | 0.0 | 0.34 Comm | 0.28342 | 0.28342 | 0.28342 | 0.0 | 3.36 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.01 Other | | 0.6642 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1539736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539736 -485.94895 -485.94895 -57.084519 280.92379 -174.86846 -277.30889 -485.94895 0 1539800 -485.94913 -485.94913 -6.4100843 -11.021401 -2.7263246 -5.4825269 -485.94913 0 1539900 -485.94914 -485.94914 1.5880999 -1.7298722 4.7929558 1.7012161 -485.94914 0 1540000 -485.94914 -485.94914 -0.71143784 -1.5654935 -1.3738792 0.8050592 -485.94914 0 1540100 -485.94914 -485.94914 0.034993585 0.13481814 0.18957774 -0.21941512 -485.94914 0 1540200 -485.94914 -485.94914 -0.0044673711 -0.008008185 -0.0012854259 -0.0041085023 -485.94914 0 1540300 -485.94914 -485.94914 -8.9050282e-05 1.1651009e-05 -0.00014963939 -0.00012916246 -485.94914 0 1540400 -485.94914 -485.94914 -5.6630358e-08 -2.8067221e-08 -8.4465304e-08 -5.7358547e-08 -485.94914 0 1540500 -485.94914 -485.94914 7.3437879e-10 -1.9464996e-08 9.3910899e-09 1.2277043e-08 -485.94914 0 1540530 -485.94914 -485.94914 -2.7509371e-08 -7.426203e-09 -5.1752436e-08 -2.3349474e-08 -485.94914 0 Loop time of 15.6142 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 = -485.948948221 -485.94913953 -485.94913953 Force two-norm initial, final = 0.351858 4.59275e-11 Force max component initial, final = 0.223317 4.11411e-11 Final line search alpha, max atom move = 1 4.11411e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 88.53 Neigh | 0.34055 | 0.34055 | 0.34055 | 0.0 | 2.18 Comm | 0.51106 | 0.51106 | 0.51106 | 0.0 | 3.27 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 0.01 Other | | 0.9367 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1540530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540530 -485.99728 -485.99728 -79.406469 474.17737 -277.40826 -434.98852 -485.99728 0 1540600 -485.99779 -485.99779 -8.7213016 -25.993526 27.818195 -27.988573 -485.99779 0 1540700 -485.99779 -485.99779 -0.20997257 0.27573566 -0.1508537 -0.75479967 -485.99779 0 1540800 -485.99779 -485.99779 0.10407492 0.34082725 -0.23148927 0.20288679 -485.99779 0 1540900 -485.99779 -485.99779 -0.079903942 -0.117467 -0.062751773 -0.05949305 -485.99779 0 1541000 -485.99779 -485.99779 0.0066941667 -0.047456189 -0.037287937 0.10482663 -485.99779 0 1541100 -485.99779 -485.99779 0.024530153 0.034271345 0.03599531 0.0033238063 -485.99779 0 1541200 -485.99779 -485.99779 -0.0077562668 -0.012721084 -0.0012475005 -0.0093002165 -485.99779 0 1541300 -485.99779 -485.99779 -7.3811743e-07 5.3600615e-06 -7.4602586e-06 -1.1415519e-07 -485.99779 0 1541400 -485.99779 -485.99779 3.3980471e-09 -1.4020454e-07 -3.3447183e-08 1.8384587e-07 -485.99779 0 1541456 -485.99779 -485.99779 -7.2490215e-08 -1.2245836e-07 -6.7787716e-08 -2.7224566e-08 -485.99779 0 Loop time of 18.0849 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 = -485.997279234 -485.997793551 -485.997793551 Force two-norm initial, final = 0.571432 1.14039e-10 Force max component initial, final = 0.376929 9.73222e-11 Final line search alpha, max atom move = 1 9.73222e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.041 | 16.041 | 16.041 | 0.0 | 88.70 Neigh | 0.35594 | 0.35594 | 0.35594 | 0.0 | 1.97 Comm | 0.51753 | 0.51753 | 0.51753 | 0.0 | 2.86 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 1.168 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1541456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541456 -486.06206 -486.06206 -146.82971 589.58745 -413.98147 -616.09511 -486.06206 0 1541500 -486.06293 -486.06293 -62.65235 -37.988148 -92.389796 -57.579106 -486.06293 0 1541600 -486.063 -486.063 0.12048148 0.27353276 0.034206522 0.053705151 -486.063 0 1541700 -486.063 -486.063 0.036646615 0.12031648 0.10688886 -0.1172655 -486.063 0 1541800 -486.063 -486.063 -0.023982964 -0.054833291 -0.0543511 0.037235499 -486.063 0 1541818 -486.063 -486.063 0.0070382132 -0.00043317338 -0.0092702789 0.030818092 -486.063 0 Loop time of 7.52199 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.062058002 -486.062997882 -486.062997882 Force two-norm initial, final = 0.772512 5.00897e-05 Force max component initial, final = 0.489714 2.4498e-05 Final line search alpha, max atom move = 1 2.4498e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4342 | 6.4342 | 6.4342 | 0.0 | 85.54 Neigh | 0.51409 | 0.51409 | 0.51409 | 0.0 | 6.83 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 1.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.01 Other | | 0.4403 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1541818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541818 -486.13732 -486.13732 -152.14138 777.11632 -530.40971 -703.13073 -486.13732 0 1541900 -486.13856 -486.13856 -13.731266 -6.672493 -38.263923 3.7426179 -486.13856 0 1542000 -486.13858 -486.13858 1.023931 0.49883594 2.5902245 -0.017267596 -486.13858 0 1542100 -486.13858 -486.13858 -0.080852245 0.94187235 -1.5035553 0.31912618 -486.13858 0 1542200 -486.13858 -486.13858 -0.0019561438 0.0012771845 -0.0038427398 -0.003302876 -486.13858 0 1542300 -486.13858 -486.13858 -0.00025008926 -0.00017500491 -0.00018935947 -0.0003859034 -486.13858 0 1542369 -486.13858 -486.13858 0.0004126075 0.00070419282 0.00015727064 0.00037635906 -486.13858 0 Loop time of 11.1651 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13731639 -486.138577565 -486.138577565 Force two-norm initial, final = 0.953597 6.48568e-07 Force max component initial, final = 0.617649 5.59478e-07 Final line search alpha, max atom move = 1 5.59478e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7151 | 9.7151 | 9.7151 | 0.0 | 87.01 Neigh | 0.47451 | 0.47451 | 0.47451 | 0.0 | 4.25 Comm | 0.28625 | 0.28625 | 0.28625 | 0.0 | 2.56 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.19 Other | | 0.6675 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1542369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542369 -486.21448 -486.21448 -162.82588 860.33162 -617.14859 -731.66067 -486.21448 0 1542400 -486.21578 -486.21578 -4.7798744 -28.415981 9.5545033 4.5218542 -486.21578 0 1542500 -486.21589 -486.21589 -3.0370882 -5.1654535 -1.5173971 -2.4284139 -486.21589 0 1542600 -486.21589 -486.21589 -1.0420255 -1.2548692 -1.3399856 -0.53122178 -486.21589 0 1542700 -486.21589 -486.21589 -0.61759248 -1.3664381 -0.13632752 -0.35001179 -486.21589 0 1542800 -486.21589 -486.21589 -0.023043476 -0.17506439 0.068484011 0.037449948 -486.21589 0 1542900 -486.21589 -486.21589 0.00096962156 -0.0079420015 0.0034997841 0.0073510821 -486.21589 0 1543000 -486.21589 -486.21589 0.0085499977 0.019386614 0.00053168345 0.0057316957 -486.21589 0 1543100 -486.21589 -486.21589 -0.00019723468 -0.00016181246 -0.00023682031 -0.00019307127 -486.21589 0 1543200 -486.21589 -486.21589 3.3266464e-08 1.3382615e-08 4.5461854e-08 4.0954923e-08 -486.21589 0 1543202 -486.21589 -486.21589 5.2563803e-09 5.9938606e-08 -8.5334525e-08 4.116506e-08 -486.21589 0 Loop time of 16.6642 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.214484358 -486.215887242 -486.215887242 Force two-norm initial, final = 1.04201 9.40267e-11 Force max component initial, final = 0.683727 6.7827e-11 Final line search alpha, max atom move = 1 6.7827e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 87.69 Neigh | 0.57091 | 0.57091 | 0.57091 | 0.0 | 3.43 Comm | 0.26423 | 0.26423 | 0.26423 | 0.0 | 1.59 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.13 Other | | 1.193 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1543202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543202 -486.28351 -486.28351 -152.72291 899.78984 -706.06103 -651.89754 -486.28351 0 1543300 -486.2847 -486.2847 -23.103857 26.338257 -37.684654 -57.965174 -486.2847 0 1543400 -486.28471 -486.28471 0.18559698 -0.44553512 0.68201761 0.32030846 -486.28471 0 1543500 -486.28471 -486.28471 -0.49576561 -0.34942121 -0.24003116 -0.89784448 -486.28471 0 1543600 -486.28471 -486.28471 -0.014897996 -0.94482555 0.04697656 0.853155 -486.28471 0 1543700 -486.28471 -486.28471 -0.064456236 -0.10323329 -0.083059994 -0.0070754296 -486.28471 0 1543800 -486.28471 -486.28471 0.26737826 0.14603812 0.25766407 0.39843261 -486.28471 0 1543900 -486.28471 -486.28471 -0.018127935 -0.093057564 -0.028536897 0.067210656 -486.28471 0 1544000 -486.28471 -486.28471 -0.029096727 -0.055160772 -0.036561174 0.0044317641 -486.28471 0 1544100 -486.28471 -486.28471 -0.00021296185 -0.0018997279 0.0020553779 -0.0007945356 -486.28471 0 1544200 -486.28471 -486.28471 -2.8539913e-07 3.445544e-06 -1.0528313e-07 -4.1964583e-06 -486.28471 0 1544270 -486.28471 -486.28471 5.6853698e-08 7.3555622e-08 -4.0646516e-09 1.0107012e-07 -486.28471 0 Loop time of 21.0753 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.283514813 -486.284711559 -486.284711559 Force two-norm initial, final = 1.06121 4.78381e-10 Force max component initial, final = 0.715014 1.0697e-10 Final line search alpha, max atom move = 1 1.0697e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.748 | 18.748 | 18.748 | 0.0 | 88.96 Neigh | 0.49926 | 0.49926 | 0.49926 | 0.0 | 2.37 Comm | 0.48534 | 0.48534 | 0.48534 | 0.0 | 2.30 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0023797 | 0.0023797 | 0.0023797 | 0.0 | 0.01 Other | | 1.34 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 1544270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544270 -486.33296 -486.33296 -75.250909 926.02267 -729.98247 -421.79293 -486.33296 0 1544300 -486.3336 -486.3336 19.172778 -25.378705 -4.6324966 87.529535 -486.3336 0 1544400 -486.33366 -486.33366 1.5136606 0.12098198 1.5060072 2.9139925 -486.33366 0 1544500 -486.33366 -486.33366 -0.39534857 -0.25770022 1.1732744 -2.1016199 -486.33366 0 1544600 -486.33366 -486.33366 0.043228592 1.8162336 -1.3439106 -0.34263727 -486.33366 0 1544700 -486.33366 -486.33366 0.23644395 0.23155551 0.13269813 0.34507822 -486.33366 0 1544800 -486.33366 -486.33366 -0.0098066341 -0.019880137 -0.017769884 0.0082301187 -486.33366 0 1544900 -486.33366 -486.33366 -0.0010707777 0.00026021203 0.0049707901 -0.0084433351 -486.33366 0 1545000 -486.33366 -486.33366 2.1545074e-07 0.00014042278 -0.00015159471 1.1818284e-05 -486.33366 0 1545100 -486.33366 -486.33366 -1.374446e-07 -2.0528198e-07 -1.133122e-07 -9.3739621e-08 -486.33366 0 1545174 -486.33366 -486.33366 3.8166409e-09 5.729607e-09 6.3076067e-09 -5.8729093e-10 -486.33366 0 Loop time of 17.8312 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.332957451 -486.333664057 -486.333664057 Force two-norm initial, final = 1.0031 8.26597e-12 Force max component initial, final = 0.735786 5.01308e-12 Final line search alpha, max atom move = 1 5.01308e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 89.25 Neigh | 0.45796 | 0.45796 | 0.45796 | 0.0 | 2.57 Comm | 0.28734 | 0.28734 | 0.28734 | 0.0 | 1.61 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.13 Other | | 1.148 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545174 -486.35086 -486.35086 -26.863525 850.8193 -764.55728 -166.85259 -486.35086 0 1545200 -486.35115 -486.35115 4.9309795 11.645237 3.1782132 -0.030511605 -486.35115 0 1545300 -486.35116 -486.35116 0.83494518 0.44174333 2.651592 -0.5884998 -486.35116 0 1545400 -486.35116 -486.35116 1.2525589 4.7062112 -1.02495 0.076415581 -486.35116 0 1545500 -486.35116 -486.35116 1.7687183 2.2001083 1.3645107 1.741536 -486.35116 0 1545600 -486.35116 -486.35116 0.020969014 0.01145171 -0.088083714 0.13953905 -486.35116 0 1545700 -486.35116 -486.35116 0.00012796867 0.0014967397 -0.00011600116 -0.00099683253 -486.35116 0 1545800 -486.35116 -486.35116 1.6290653e-06 1.1037293e-05 -1.6697726e-05 1.0547629e-05 -486.35116 0 1545900 -486.35116 -486.35116 1.4136476e-08 2.6453092e-08 2.8398129e-08 -1.2441793e-08 -486.35116 0 1545945 -486.35116 -486.35116 -4.8264277e-09 -3.6441777e-09 -5.761748e-09 -5.0733574e-09 -486.35116 0 Loop time of 14.9683 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.350855798 -486.351159133 -486.351159133 Force two-norm initial, final = 0.919969 9.89262e-12 Force max component initial, final = 0.675999 4.57926e-12 Final line search alpha, max atom move = 1 4.57926e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.48 | 13.48 | 13.48 | 0.0 | 90.06 Neigh | 0.21701 | 0.21701 | 0.21701 | 0.0 | 1.45 Comm | 0.29419 | 0.29419 | 0.29419 | 0.0 | 1.97 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.14 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.01 Other | | 0.9548 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545945 -486.32711 -486.32711 66.756553 697.40351 -742.3229 245.18905 -486.32711 0 1546000 -486.32743 -486.32743 1.3333848 -7.6043404 11.050967 0.55352749 -486.32743 0 1546100 -486.32743 -486.32743 -0.49850505 -0.16199587 -0.69003126 -0.64348802 -486.32743 0 1546200 -486.32743 -486.32743 -0.10064715 0.16443051 -0.60482309 0.13845112 -486.32743 0 1546300 -486.32743 -486.32743 0.0051903364 0.0078394651 0.0039066558 0.0038248885 -486.32743 0 1546390 -486.32743 -486.32743 1.1867205e-05 3.8997553e-05 2.9072334e-05 -3.2468273e-05 -486.32743 0 Loop time of 8.82319 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.327112881 -486.327432033 -486.327432033 Force two-norm initial, final = 0.83536 7.11075e-08 Force max component initial, final = 0.589787 3.09765e-08 Final line search alpha, max atom move = 1 3.09765e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7015 | 7.7015 | 7.7015 | 0.0 | 87.29 Neigh | 0.35586 | 0.35586 | 0.35586 | 0.0 | 4.03 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 1.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.033663 | 0.033663 | 0.033663 | 0.0 | 0.38 Other | | 0.5922 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1546390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546390 -486.2559 -486.2559 147.99244 482.28735 -718.72622 680.41619 -486.2559 0 1546400 -486.25684 -486.25684 -20.830047 10.518536 1.9746856 -74.983362 -486.25684 0 1546500 -486.25708 -486.25708 9.6095584 12.558587 8.3574229 7.9126653 -486.25708 0 1546600 -486.25709 -486.25709 0.55163496 2.8160467 0.13741177 -1.2985536 -486.25709 0 1546700 -486.25709 -486.25709 -0.18393756 -0.12236244 -0.083958822 -0.34549143 -486.25709 0 1546800 -486.25709 -486.25709 0.003514241 -0.042066042 0.070881065 -0.0182723 -486.25709 0 1546868 -486.25709 -486.25709 0.0002474749 0.00077888116 0.00015319761 -0.00018965406 -486.25709 0 Loop time of 9.61434 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 = -486.255904281 -486.257087916 -486.257087916 Force two-norm initial, final = 0.89525 6.63385e-07 Force max component initial, final = 0.571058 6.18794e-07 Final line search alpha, max atom move = 1 6.18794e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.417 | 8.417 | 8.417 | 0.0 | 87.55 Neigh | 0.37847 | 0.37847 | 0.37847 | 0.0 | 3.94 Comm | 0.23796 | 0.23796 | 0.23796 | 0.0 | 2.48 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.01 Other | | 0.5796 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1546868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546868 -486.13673 -486.13673 265.4016 271.89656 -654.51346 1178.8217 -486.13673 0 1546900 -486.13949 -486.13949 -21.977606 -108.70072 -26.146841 68.914741 -486.13949 0 1547000 -486.13979 -486.13979 -1.9956886 -2.1483607 -0.82809512 -3.01061 -486.13979 0 1547100 -486.1398 -486.1398 1.3238428 0.17880127 0.21300389 3.5797234 -486.1398 0 1547200 -486.1398 -486.1398 0.2885818 0.11703984 0.33824394 0.41046163 -486.1398 0 1547300 -486.1398 -486.1398 0.00066553432 -0.00087738013 -0.0021531389 0.005027122 -486.1398 0 1547400 -486.1398 -486.1398 1.6975834e-05 2.569871e-05 8.3148106e-06 1.6913983e-05 -486.1398 0 1547500 -486.1398 -486.1398 1.2592196e-08 -5.6183255e-08 4.5549277e-08 4.8410565e-08 -486.1398 0 1547583 -486.1398 -486.1398 -5.4418623e-09 -5.9975124e-09 1.6686572e-08 -2.7014646e-08 -486.1398 0 Loop time of 14.1982 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.136730928 -486.139795727 -486.139795727 Force two-norm initial, final = 1.13856 2.61289e-11 Force max component initial, final = 0.936699 2.14626e-11 Final line search alpha, max atom move = 1 2.14626e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 88.56 Neigh | 0.45816 | 0.45816 | 0.45816 | 0.0 | 3.23 Comm | 0.34692 | 0.34692 | 0.34692 | 0.0 | 2.44 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.01 Other | | 0.8168 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1547583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547583 -485.97578 -485.97578 360.17116 39.056556 -569.8052 1611.2621 -485.97578 0 1547600 -485.98057 -485.98057 -46.97353 185.15545 339.56559 -665.64163 -485.98057 0 1547700 -485.98128 -485.98128 -2.7006828 -1.7626095 -3.2462452 -3.0931937 -485.98128 0 1547800 -485.98129 -485.98129 -1.018261 -3.280426 -1.7950387 2.0206818 -485.98129 0 1547900 -485.98129 -485.98129 -0.095454477 -0.33904093 -0.16544844 0.21812594 -485.98129 0 1548000 -485.98129 -485.98129 -0.00019463956 -0.025111028 0.021550352 0.0029767575 -485.98129 0 1548100 -485.98129 -485.98129 4.1037637e-08 -1.5443807e-05 2.0068223e-06 1.3560097e-05 -485.98129 0 1548200 -485.98129 -485.98129 2.5416162e-07 2.3416173e-07 5.3632746e-07 -8.004328e-09 -485.98129 0 1548300 -485.98129 -485.98129 -2.5394792e-09 -2.0877968e-08 1.8248446e-08 -4.9889157e-09 -485.98129 0 1548345 -485.98129 -485.98129 2.6264232e-08 3.5653493e-08 9.3632966e-09 3.3775907e-08 -485.98129 0 Loop time of 15.122 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 = -485.975781908 -485.981291702 -485.981291702 Force two-norm initial, final = 1.42685 4.0017e-11 Force max component initial, final = 1.28051 2.83415e-11 Final line search alpha, max atom move = 1 2.83415e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 89.00 Neigh | 0.40694 | 0.40694 | 0.40694 | 0.0 | 2.69 Comm | 0.42079 | 0.42079 | 0.42079 | 0.0 | 2.78 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.01 Other | | 0.8341 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1548345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548345 -485.78338 -485.78338 440.11828 -200.50081 -471.27007 1992.1257 -485.78338 0 1548400 -485.79121 -485.79121 7.464683 20.927952 18.396562 -16.930465 -485.79121 0 1548500 -485.79136 -485.79136 11.204917 27.123929 8.4705566 -1.9797342 -485.79136 0 1548600 -485.79137 -485.79137 -0.68112055 -1.8686839 1.4540374 -1.6287152 -485.79137 0 1548700 -485.79137 -485.79137 0.50100703 0.51902443 0.62147904 0.36251761 -485.79137 0 1548800 -485.79137 -485.79137 0.00026111328 0.00030821345 0.01209766 -0.011622534 -485.79137 0 1548900 -485.79137 -485.79137 -0.032503417 -0.029816621 -0.028795827 -0.038897803 -485.79137 0 1549000 -485.79137 -485.79137 -0.00047569902 4.4877179e-06 -0.0024008085 0.00096922372 -485.79137 0 1549100 -485.79137 -485.79137 -9.8394666e-05 -0.00055409108 0.00035939996 -0.00010049288 -485.79137 0 1549164 -485.79137 -485.79137 -1.2239179e-07 -5.7323404e-08 -8.2139066e-08 -2.2771289e-07 -485.79137 0 Loop time of 16.4111 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.783383237 -485.791373441 -485.791373441 Force two-norm initial, final = 1.71864 2.22296e-10 Force max component initial, final = 1.58351 1.80965e-10 Final line search alpha, max atom move = 1 1.80965e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.452 | 14.452 | 14.452 | 0.0 | 88.06 Neigh | 0.6626 | 0.6626 | 0.6626 | 0.0 | 4.04 Comm | 0.38226 | 0.38226 | 0.38226 | 0.0 | 2.33 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.018169 | 0.018169 | 0.018169 | 0.0 | 0.11 Other | | 0.8958 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1549164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549164 -485.57186 -485.57186 468.16561 -432.96993 -378.10517 2215.5719 -485.57186 0 1549200 -485.58098 -485.58098 -15.995744 -0.082788787 2.4127887 -50.317231 -485.58098 0 1549300 -485.58155 -485.58155 -14.08407 -20.629076 -10.928685 -10.69445 -485.58155 0 1549400 -485.58155 -485.58155 0.19786773 0.087613402 0.17786331 0.32812647 -485.58155 0 1549500 -485.58155 -485.58155 0.015018751 -0.01094981 0.04721079 0.0087952726 -485.58155 0 1549600 -485.58155 -485.58155 6.9461765e-05 0.0026889693 -0.0028017411 0.00032115702 -485.58155 0 1549671 -485.58155 -485.58155 5.3214643e-05 4.6560417e-06 2.3231506e-05 0.00013175638 -485.58155 0 Loop time of 10.3841 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.571858219 -485.581547672 -485.581547672 Force two-norm initial, final = 1.91312 1.11088e-07 Force max component initial, final = 1.76158 1.04734e-07 Final line search alpha, max atom move = 1 1.04734e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9276 | 8.9276 | 8.9276 | 0.0 | 85.97 Neigh | 0.54106 | 0.54106 | 0.54106 | 0.0 | 5.21 Comm | 0.34959 | 0.34959 | 0.34959 | 0.0 | 3.37 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.21 Other | | 0.5441 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549671 -485.35313 -485.35313 511.90007 -549.84928 -282.49128 2368.0408 -485.35313 0 1549700 -485.36283 -485.36283 38.199114 -18.957156 43.888331 89.666167 -485.36283 0 1549800 -485.36368 -485.36368 13.368864 21.933639 4.7866734 13.386281 -485.36368 0 1549900 -485.3637 -485.3637 1.7182699 5.0286108 2.5490648 -2.422866 -485.3637 0 1550000 -485.3637 -485.3637 -3.0514919 -2.4937882 -5.1731656 -1.4875218 -485.3637 0 1550100 -485.3637 -485.3637 0.060628839 -0.24975606 0.11290304 0.31873953 -485.3637 0 1550193 -485.3637 -485.3637 0.019816552 0.0020708894 0.050094398 0.0072843677 -485.3637 0 Loop time of 10.8507 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.353131692 -485.363703682 -485.363703682 Force two-norm initial, final = 2.04234 4.09183e-05 Force max component initial, final = 1.88334 3.9853e-05 Final line search alpha, max atom move = 1 3.9853e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1134 | 9.1134 | 9.1134 | 0.0 | 83.99 Neigh | 0.86344 | 0.86344 | 0.86344 | 0.0 | 7.96 Comm | 0.33272 | 0.33272 | 0.33272 | 0.0 | 3.07 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.01 Other | | 0.5398 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 100 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 : 1550193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550193 -485.13857 -485.13857 485.01029 -665.96226 -232.66474 2353.6579 -485.13857 0 1550200 -485.14579 -485.14579 350.56521 125.53532 -324.49166 1250.652 -485.14579 0 1550300 -485.14884 -485.14884 -17.54973 -11.84702 -28.947976 -11.854193 -485.14884 0 1550400 -485.14886 -485.14886 0.0037091627 -0.41774193 0.27205089 0.15681853 -485.14886 0 1550500 -485.14886 -485.14886 -0.46949641 -0.54852694 -1.9042872 1.0443249 -485.14886 0 1550600 -485.14886 -485.14886 0.40811504 0.49658321 0.17860976 0.54915216 -485.14886 0 1550700 -485.14886 -485.14886 -0.00047655072 -0.0012031673 -0.0033157529 0.0030892681 -485.14886 0 1550713 -485.14886 -485.14886 0.0034062579 -0.00068549043 0.00770297 0.0032012942 -485.14886 0 Loop time of 10.6175 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.138571927 -485.148862449 -485.148862449 Force two-norm initial, final = 2.04845 7.72483e-06 Force max component initial, final = 1.8725 6.12995e-06 Final line search alpha, max atom move = 1 6.12995e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0344 | 9.0344 | 9.0344 | 0.0 | 85.09 Neigh | 0.69628 | 0.69628 | 0.69628 | 0.0 | 6.56 Comm | 0.34658 | 0.34658 | 0.34658 | 0.0 | 3.26 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.5389 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1550713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550713 -484.9366 -484.9366 449.83977 -698.52663 -187.11603 2235.162 -484.9366 0 1550800 -484.94573 -484.94573 1.5124521 -5.4103368 19.455226 -9.5075328 -484.94573 0 1550900 -484.94575 -484.94575 -3.1231158 0.62258237 0.92857253 -10.920502 -484.94575 0 1551000 -484.94575 -484.94575 0.05316306 0.5211465 -0.40247258 0.040815259 -484.94575 0 1551100 -484.94575 -484.94575 -0.39129381 0.0094365406 -0.54877344 -0.63454451 -484.94575 0 1551200 -484.94575 -484.94575 0.00033023758 -0.0018392278 -0.0050690121 0.0078989526 -484.94575 0 1551300 -484.94575 -484.94575 -7.9026139e-07 -3.995816e-06 -1.6559043e-07 1.7906223e-06 -484.94575 0 1551400 -484.94575 -484.94575 -3.6144725e-08 -8.1090342e-07 8.2908857e-07 -1.2661933e-07 -484.94575 0 1551500 -484.94575 -484.94575 -1.7628776e-08 1.4735335e-09 -5.1261089e-08 -3.0987736e-09 -484.94575 0 1551600 -484.94575 -484.94575 -9.4769518e-09 -5.0195901e-09 -4.9823564e-09 -1.8428909e-08 -484.94575 0 1551633 -484.94575 -484.94575 -4.0513063e-09 -6.0659999e-09 -1.6072018e-09 -4.4807172e-09 -484.94575 0 Loop time of 17.9605 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 = -484.936599326 -484.945751776 -484.945751776 Force two-norm initial, final = 1.95755 6.97198e-12 Force max component initial, final = 1.7788 4.83011e-12 Final line search alpha, max atom move = 1 4.83011e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.084 | 16.084 | 16.084 | 0.0 | 89.55 Neigh | 0.44251 | 0.44251 | 0.44251 | 0.0 | 2.46 Comm | 0.37417 | 0.37417 | 0.37417 | 0.0 | 2.08 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.01 Other | | 1.058 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1551633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551633 -484.7536 -484.7536 406.67124 -687.03198 -144.98313 2052.0288 -484.7536 0 1551700 -484.76106 -484.76106 -5.4570948 5.1464806 -7.3768918 -14.140873 -484.76106 0 1551800 -484.76116 -484.76116 0.72453236 1.3394465 0.10023624 0.73391432 -484.76116 0 1551900 -484.76116 -484.76116 0.38995194 1.4326926 -0.86399406 0.60115729 -484.76116 0 1552000 -484.76116 -484.76116 0.00072950803 0.019889607 -0.0016529124 -0.016048171 -484.76116 0 1552056 -484.76116 -484.76116 -0.00081918824 -0.0017932829 -0.0021845574 0.0015202755 -484.76116 0 Loop time of 8.72704 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.753596911 -484.76115828 -484.76115828 Force two-norm initial, final = 1.80539 2.88183e-06 Force max component initial, final = 1.63357 1.73946e-06 Final line search alpha, max atom move = 1 1.73946e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2982 | 7.2982 | 7.2982 | 0.0 | 83.63 Neigh | 0.60771 | 0.60771 | 0.60771 | 0.0 | 6.96 Comm | 0.19575 | 0.19575 | 0.19575 | 0.0 | 2.24 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.6242 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1552056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552056 -484.5945 -484.5945 354.54384 -630.52726 -108.1327 1802.2915 -484.5945 0 1552100 -484.60001 -484.60001 13.48057 -4.381454 20.426258 24.396905 -484.60001 0 1552200 -484.60024 -484.60024 10.079424 15.12372 2.5339137 12.58064 -484.60024 0 1552300 -484.60024 -484.60024 0.0060043294 -0.32309208 0.25224059 0.088864477 -484.60024 0 1552400 -484.60024 -484.60024 -0.22282534 0.13736477 -0.65327975 -0.15256104 -484.60024 0 1552492 -484.60024 -484.60024 -0.00054524434 0.011108867 -0.012371263 -0.00037333653 -484.60024 0 Loop time of 8.91154 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.594499962 -484.600244964 -484.600244964 Force two-norm initial, final = 1.59077 1.3329e-05 Force max component initial, final = 1.43517 9.85321e-06 Final line search alpha, max atom move = 1 9.85321e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4644 | 7.4644 | 7.4644 | 0.0 | 83.76 Neigh | 0.545 | 0.545 | 0.545 | 0.0 | 6.12 Comm | 0.45343 | 0.45343 | 0.45343 | 0.0 | 5.09 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.01 Other | | 0.4476 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1552492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552492 -484.46261 -484.46261 293.4759 -534.15058 -81.34698 1495.9253 -484.46261 0 1552500 -484.4657 -484.4657 -395.13485 -213.0848 -736.85915 -235.46059 -484.4657 0 1552600 -484.46653 -484.46653 9.3418855 28.450703 -8.366388 7.9413414 -484.46653 0 1552700 -484.46656 -484.46656 -3.1281279 -7.9449916 -4.9088465 3.4694545 -484.46656 0 1552800 -484.46657 -484.46657 1.0257294 1.4103266 0.97237636 0.69448513 -484.46657 0 1552900 -484.46657 -484.46657 0.0011569361 0.0095671211 -0.0052211345 -0.00087517834 -484.46657 0 1553000 -484.46657 -484.46657 0.00017655253 -0.0019013914 0.0023773123 5.3736693e-05 -484.46657 0 1553100 -484.46657 -484.46657 -0.0053151735 -0.010331795 0.011655273 -0.017268999 -484.46657 0 1553196 -484.46657 -484.46657 0.0047018354 -0.0031510148 0.037052135 -0.019795614 -484.46657 0 Loop time of 14.1844 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.462613332 -484.466566614 -484.466566614 Force two-norm initial, final = 1.32294 3.37933e-05 Force max component initial, final = 1.19152 2.95173e-05 Final line search alpha, max atom move = 1 2.95173e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.349 | 12.349 | 12.349 | 0.0 | 87.06 Neigh | 0.67484 | 0.67484 | 0.67484 | 0.0 | 4.76 Comm | 0.24297 | 0.24297 | 0.24297 | 0.0 | 1.71 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.01 Other | | 0.9159 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1553196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553196 -484.3604 -484.3604 237.48385 -423.91806 -51.080766 1187.4504 -484.3604 0 1553200 -484.362 -484.362 270.25885 534.07147 -33.777035 310.4821 -484.362 0 1553300 -484.36281 -484.36281 -8.418033 5.2316754 -11.085301 -19.400474 -484.36281 0 1553400 -484.36282 -484.36282 -1.5471302 -6.2280975 -1.6808003 3.2675073 -484.36282 0 1553500 -484.36282 -484.36282 -0.068584667 -0.48146265 -0.30237828 0.57808693 -484.36282 0 1553600 -484.36282 -484.36282 -0.026220294 -0.17562899 0.17763924 -0.080671134 -484.36282 0 1553700 -484.36282 -484.36282 0.00069350675 -0.0062034911 0.0035445774 0.0047394339 -484.36282 0 1553741 -484.36282 -484.36282 -1.0600466e-05 7.4764712e-05 9.0509445e-06 -0.00011561705 -484.36282 0 Loop time of 10.8612 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.360400002 -484.362817804 -484.362817804 Force two-norm initial, final = 1.04792 1.98592e-07 Force max component initial, final = 0.946029 9.2105e-08 Final line search alpha, max atom move = 1 9.2105e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3052 | 9.3052 | 9.3052 | 0.0 | 85.67 Neigh | 0.57907 | 0.57907 | 0.57907 | 0.0 | 5.33 Comm | 0.23167 | 0.23167 | 0.23167 | 0.0 | 2.13 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.19 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.7234 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1553741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553741 -484.28958 -484.28958 172.55368 -282.31961 -29.602691 829.58335 -484.28958 0 1553800 -484.29075 -484.29075 13.803875 6.5073298 5.0773097 29.826984 -484.29075 0 1553900 -484.29078 -484.29078 -0.22497803 2.5653524 -4.242047 1.0017605 -484.29078 0 1554000 -484.29078 -484.29078 -0.14634707 -0.16075069 -0.13347127 -0.14481925 -484.29078 0 1554100 -484.29078 -484.29078 -0.00093450137 0.0097475204 0.0016682067 -0.014219231 -484.29078 0 1554200 -484.29078 -484.29078 -7.8656969e-06 0.00010441747 0.00055414487 -0.00068215943 -484.29078 0 1554238 -484.29078 -484.29078 5.8493275e-07 1.2987614e-06 3.0918321e-07 1.4685365e-07 -484.29078 0 Loop time of 9.9173 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.289582012 -484.290778005 -484.290778005 Force two-norm initial, final = 0.728428 1.14947e-08 Force max component initial, final = 0.661038 2.74895e-09 Final line search alpha, max atom move = 1 2.74895e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7762 | 8.7762 | 8.7762 | 0.0 | 88.49 Neigh | 0.40193 | 0.40193 | 0.40193 | 0.0 | 4.05 Comm | 0.13819 | 0.13819 | 0.13819 | 0.0 | 1.39 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.01 Other | | 0.5997 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1554238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554238 -484.25097 -484.25097 85.363979 -157.23703 -28.911451 442.24042 -484.25097 0 1554300 -484.25133 -484.25133 8.6078974 14.790174 4.4719182 6.5616003 -484.25133 0 1554400 -484.25133 -484.25133 -1.6915999 -3.7303578 1.7962134 -3.1406554 -484.25133 0 1554500 -484.25134 -484.25134 3.2817324 2.8145545 1.415802 5.6148406 -484.25134 0 1554600 -484.25134 -484.25134 0.04887005 0.089333229 -0.46394561 0.52122253 -484.25134 0 1554700 -484.25134 -484.25134 0.51903373 0.279165 0.41151095 0.86642524 -484.25134 0 1554800 -484.25134 -484.25134 0.099064625 0.13108488 0.18618932 -0.02008033 -484.25134 0 1554900 -484.25134 -484.25134 -0.00040281409 -0.0065375937 0.010562358 -0.005233207 -484.25134 0 1555000 -484.25134 -484.25134 4.7849157e-06 2.0887819e-05 2.5591585e-06 -9.0922301e-06 -484.25134 0 1555100 -484.25134 -484.25134 -6.1340399e-09 -1.2982906e-07 8.0312713e-08 3.1114227e-08 -484.25134 0 1555200 -484.25134 -484.25134 1.6584508e-08 1.0711989e-08 1.7902738e-08 2.1138797e-08 -484.25134 0 1555293 -484.25134 -484.25134 -1.3980349e-08 4.0957723e-08 -1.0740832e-07 2.4509552e-08 -484.25134 0 Loop time of 20.4662 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.250970788 -484.251335488 -484.251335488 Force two-norm initial, final = 0.391727 9.44564e-11 Force max component initial, final = 0.352438 8.56022e-11 Final line search alpha, max atom move = 1 8.56022e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 89.22 Neigh | 0.43773 | 0.43773 | 0.43773 | 0.0 | 2.14 Comm | 0.41821 | 0.41821 | 0.41821 | 0.0 | 2.04 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.11 Other | | 1.327 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1555293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555293 -484.24489 -484.24489 18.161628 -15.632715 -10.744946 80.862544 -484.24489 0 1555300 -484.24491 -484.24491 -49.663449 -91.447749 -23.853755 -33.688844 -484.24491 0 1555400 -484.24492 -484.24492 -0.53416214 -1.4589541 1.5140935 -1.6576258 -484.24492 0 1555500 -484.24492 -484.24492 0.91795665 -0.44174721 0.94810556 2.2475116 -484.24492 0 1555600 -484.24492 -484.24492 0.011348422 0.21372881 -0.19843227 0.018748723 -484.24492 0 1555700 -484.24492 -484.24492 0.009910655 -0.047608599 -0.046911707 0.12425227 -484.24492 0 1555800 -484.24492 -484.24492 1.6592542e-05 1.5098363e-05 1.834595e-05 1.6333313e-05 -484.24492 0 1555889 -484.24492 -484.24492 -1.287398e-08 -5.5725963e-08 2.1916251e-08 -4.8122285e-09 -484.24492 0 Loop time of 11.4018 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.244886216 -484.244919033 -484.244919033 Force two-norm initial, final = 0.0739572 5.87674e-11 Force max component initial, final = 0.0644467 4.44138e-11 Final line search alpha, max atom move = 1 4.44138e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 90.69 Neigh | 0.070867 | 0.070867 | 0.070867 | 0.0 | 0.62 Comm | 0.25586 | 0.25586 | 0.25586 | 0.0 | 2.24 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.01 Other | | 0.7336 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1555889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555889 -484.27123 -484.27123 -71.870748 104.225 0.38709757 -320.22434 -484.27123 0 1555900 -484.27136 -484.27136 24.171854 -8.9282574 47.396299 34.04752 -484.27136 0 1556000 -484.27141 -484.27141 1.7611851 7.0045862 -2.9852206 1.2641898 -484.27141 0 1556100 -484.27141 -484.27141 0.27862861 -0.5381555 1.356996 0.017045337 -484.27141 0 1556200 -484.27141 -484.27141 0.20950933 0.1114081 0.63777953 -0.12065963 -484.27141 0 1556300 -484.27141 -484.27141 0.11512073 0.14601627 0.1040967 0.095249217 -484.27141 0 1556400 -484.27141 -484.27141 5.653755e-05 -6.6131352e-05 9.6007524e-05 0.00013973648 -484.27141 0 1556500 -484.27141 -484.27141 9.9764582e-06 -5.6296134e-06 2.8667469e-06 3.2692241e-05 -484.27141 0 1556600 -484.27141 -484.27141 -1.9800127e-08 -8.9895039e-09 -1.2376488e-07 7.3354004e-08 -484.27141 0 1556632 -484.27141 -484.27141 2.0086197e-08 2.8489493e-08 6.2603427e-09 2.5508756e-08 -484.27141 0 Loop time of 14.5363 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.271228777 -484.271407031 -484.271407031 Force two-norm initial, final = 0.279492 3.69226e-11 Force max component initial, final = 0.255219 2.27043e-11 Final line search alpha, max atom move = 1 2.27043e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 88.93 Neigh | 0.34036 | 0.34036 | 0.34036 | 0.0 | 2.34 Comm | 0.37639 | 0.37639 | 0.37639 | 0.0 | 2.59 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.01 Other | | 0.8907 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1556632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556632 -484.32969 -484.32969 -131.5312 243.6808 20.250146 -658.52456 -484.32969 0 1556700 -484.33045 -484.33045 -7.1067477 6.4855461 -16.192653 -11.613136 -484.33045 0 1556800 -484.33047 -484.33047 -2.1210184 -2.2647034 -0.54382219 -3.5545294 -484.33047 0 1556900 -484.33047 -484.33047 -1.0682959 -0.81406935 -0.92210712 -1.4687113 -484.33047 0 1557000 -484.33047 -484.33047 0.20150727 -0.0077590045 -0.07113305 0.68341387 -484.33047 0 1557100 -484.33047 -484.33047 0.072220726 0.036206583 0.0030812395 0.17737436 -484.33047 0 1557200 -484.33047 -484.33047 0.0066921634 0.02018836 -0.00062150811 0.00050963827 -484.33047 0 1557289 -484.33047 -484.33047 -0.00048802755 -0.00062618138 -0.00027601788 -0.0005618834 -484.33047 0 Loop time of 12.8712 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.329688209 -484.330467695 -484.330467695 Force two-norm initial, final = 0.583514 1.0476e-06 Force max component initial, final = 0.524817 4.98958e-07 Final line search alpha, max atom move = 1 4.98958e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.011 | 11.011 | 11.011 | 0.0 | 85.55 Neigh | 0.3579 | 0.3579 | 0.3579 | 0.0 | 2.78 Comm | 0.30932 | 0.30932 | 0.30932 | 0.0 | 2.40 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.01 Other | | 1.192 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1557289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557289 -484.41954 -484.41954 -204.33589 356.07945 38.380089 -1007.4672 -484.41954 0 1557300 -484.42093 -484.42093 75.285291 -37.701192 158.105 105.45207 -484.42093 0 1557400 -484.42135 -484.42135 24.165773 32.378883 30.781488 9.3369491 -484.42135 0 1557500 -484.42136 -484.42136 2.8442062 1.2685457 -2.5309735 9.7950464 -484.42136 0 1557600 -484.42136 -484.42136 -0.0091085254 3.9805963 1.5695894 -5.5775113 -484.42136 0 1557700 -484.42136 -484.42136 0.06817166 0.34793969 -0.44174899 0.29832428 -484.42136 0 1557800 -484.42136 -484.42136 0.025250159 0.07914552 0.1750705 -0.17846554 -484.42136 0 1557900 -484.42136 -484.42136 -0.023489729 -0.061709912 0.0017163982 -0.010475673 -484.42136 0 1558000 -484.42136 -484.42136 -0.0020273918 -0.001953288 -0.0020639979 -0.0020648896 -484.42136 0 1558100 -484.42136 -484.42136 -6.819399e-06 -1.0824159e-05 -1.2946159e-05 3.3121212e-06 -484.42136 0 1558200 -484.42136 -484.42136 -1.8901428e-08 1.5226634e-07 -6.2508154e-08 -1.4646247e-07 -484.42136 0 1558275 -484.42136 -484.42136 1.6475484e-08 7.3071707e-09 4.2072253e-09 3.7912056e-08 -484.42136 0 Loop time of 19.3673 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.419538261 -484.421358566 -484.421358566 Force two-norm initial, final = 0.887928 3.18007e-11 Force max component initial, final = 0.802828 3.02128e-11 Final line search alpha, max atom move = 1 3.02128e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.048 | 17.048 | 17.048 | 0.0 | 88.02 Neigh | 0.68163 | 0.68163 | 0.68163 | 0.0 | 3.52 Comm | 0.24383 | 0.24383 | 0.24383 | 0.0 | 1.26 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.034869 | 0.034869 | 0.034869 | 0.0 | 0.18 Other | | 1.359 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1558275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558275 -484.53979 -484.53979 -281.81916 455.53751 48.220899 -1349.2159 -484.53979 0 1558300 -484.54258 -484.54258 -3.2578533 33.88665 124.86152 -168.52173 -484.54258 0 1558400 -484.54302 -484.54302 39.114996 58.781088 38.572762 19.991138 -484.54302 0 1558500 -484.54304 -484.54304 -2.2947663 -3.259452 2.6833262 -6.3081731 -484.54304 0 1558600 -484.54304 -484.54304 0.03694706 0.00037791036 -0.16991343 0.2803767 -484.54304 0 1558700 -484.54304 -484.54304 -5.9907295e-05 0.004414262 -0.0040803756 -0.00051360828 -484.54304 0 1558800 -484.54304 -484.54304 1.7184065e-08 -1.1176109e-07 2.9205877e-08 1.341074e-07 -484.54304 0 1558876 -484.54304 -484.54304 5.2638497e-08 6.6175324e-08 4.2912968e-08 4.88272e-08 -484.54304 0 Loop time of 12.1727 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.539791364 -484.543041452 -484.543041452 Force two-norm initial, final = 1.18249 8.63139e-11 Force max component initial, final = 1.07499 5.27072e-11 Final line search alpha, max atom move = 1 5.27072e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 85.97 Neigh | 0.76335 | 0.76335 | 0.76335 | 0.0 | 6.27 Comm | 0.27236 | 0.27236 | 0.27236 | 0.0 | 2.24 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.01 Other | | 0.6704 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1558876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558876 -484.68843 -484.68843 -332.29333 552.62669 72.230359 -1621.737 -484.68843 0 1558900 -484.69256 -484.69256 145.18852 -64.825489 232.49978 267.89128 -484.69256 0 1559000 -484.69325 -484.69325 65.405254 58.643459 52.125018 85.447287 -484.69325 0 1559100 -484.69328 -484.69328 -1.7560492 2.0185904 -5.4719676 -1.8147703 -484.69328 0 1559200 -484.69328 -484.69328 -0.36969314 -2.6127343 0.16913284 1.334522 -484.69328 0 1559300 -484.69328 -484.69328 0.0021714257 -0.079821888 0.18449079 -0.098154621 -484.69328 0 1559374 -484.69328 -484.69328 -0.19014164 -0.29118176 -0.20181088 -0.077432267 -484.69328 0 Loop time of 10.4485 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.68842562 -484.693282293 -484.693282293 Force two-norm initial, final = 1.42449 0.000289174 Force max component initial, final = 1.29185 0.000231853 Final line search alpha, max atom move = 1 0.000231853 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4349 | 8.4349 | 8.4349 | 0.0 | 80.73 Neigh | 0.92523 | 0.92523 | 0.92523 | 0.0 | 8.86 Comm | 0.32338 | 0.32338 | 0.32338 | 0.0 | 3.10 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.21 Other | | 0.7432 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 110 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 : 1559374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559374 -484.86243 -484.86243 -366.63823 634.19442 112.627 -1846.7361 -484.86243 0 1559400 -484.86802 -484.86802 -96.194353 89.917152 -258.73344 -119.76677 -484.86802 0 1559500 -484.86891 -484.86891 11.94401 -29.735487 30.357744 35.209773 -484.86891 0 1559600 -484.86896 -484.86896 -7.6777664 -3.2589325 -3.2479141 -16.526453 -484.86896 0 1559700 -484.86896 -484.86896 -0.19421656 -0.12390862 -0.27345329 -0.18528778 -484.86896 0 1559800 -484.86896 -484.86896 0.040996599 0.036293082 -0.26481216 0.35150887 -484.86896 0 1559900 -484.86896 -484.86896 0.00032726453 0.0025669785 -0.00055286906 -0.0010323158 -484.86896 0 1560000 -484.86896 -484.86896 1.0899252e-06 1.4031926e-06 -2.9888002e-06 4.8553833e-06 -484.86896 0 1560100 -484.86896 -484.86896 4.7641266e-08 7.2033567e-08 2.5527205e-08 4.5363025e-08 -484.86896 0 1560112 -484.86896 -484.86896 5.3635209e-09 1.9862503e-08 3.5206844e-08 -3.8978784e-08 -484.86896 0 Loop time of 15.0477 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 = -484.862427318 -484.868961846 -484.868961846 Force two-norm initial, final = 1.626 4.69434e-11 Force max component initial, final = 1.4707 3.1046e-11 Final line search alpha, max atom move = 1 3.1046e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 86.89 Neigh | 0.95806 | 0.95806 | 0.95806 | 0.0 | 6.37 Comm | 0.28654 | 0.28654 | 0.28654 | 0.0 | 1.90 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.01 Other | | 0.7254 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 122 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 : 1560112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560112 -485.0577 -485.0577 -419.16375 636.53141 148.08767 -2042.1103 -485.0577 0 1560200 -485.06568 -485.06568 -26.044354 72.762577 -130.45432 -20.441324 -485.06568 0 1560300 -485.06583 -485.06583 3.6735261 1.5738992 4.8942425 4.5524365 -485.06583 0 1560400 -485.06583 -485.06583 0.13575048 1.9736545 -0.56385713 -1.0025459 -485.06583 0 1560500 -485.06583 -485.06583 0.035009407 -0.93053712 0.40920467 0.62636067 -485.06583 0 1560600 -485.06583 -485.06583 -0.00073894895 -0.0075554061 0.0029568951 0.0023816642 -485.06583 0 1560700 -485.06583 -485.06583 -0.0002338263 -0.00039536175 -0.00022338561 -8.273153e-05 -485.06583 0 1560800 -485.06583 -485.06583 -2.4331099e-06 -5.3662369e-06 -1.4941326e-05 1.3008233e-05 -485.06583 0 1560900 -485.06583 -485.06583 4.3349976e-09 7.085792e-09 -2.2783234e-09 8.1975243e-09 -485.06583 0 1561000 -485.06583 -485.06583 6.2533615e-09 -1.838015e-09 5.5564342e-09 1.5041665e-08 -485.06583 0 1561027 -485.06583 -485.06583 -7.1440836e-09 -1.9550774e-08 -4.5645488e-09 2.6830717e-09 -485.06583 0 Loop time of 18.2114 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.057699878 -485.065833941 -485.065833941 Force two-norm initial, final = 1.78397 1.68604e-11 Force max component initial, final = 1.62584 1.55572e-11 Final line search alpha, max atom move = 1 1.55572e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 85.40 Neigh | 0.77073 | 0.77073 | 0.77073 | 0.0 | 4.23 Comm | 0.59888 | 0.59888 | 0.59888 | 0.0 | 3.29 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.01 Other | | 1.287 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 100 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 : 1561027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561027 -485.26831 -485.26831 -453.8484 612.77306 197.57759 -2171.8958 -485.26831 0 1561100 -485.27744 -485.27744 52.755476 155.07053 43.007155 -39.811252 -485.27744 0 1561200 -485.27769 -485.27769 0.22236534 -1.6293896 -1.1754646 3.4719502 -485.27769 0 1561300 -485.27769 -485.27769 -4.5441395 -6.4391692 -2.3795022 -4.813747 -485.27769 0 1561400 -485.27769 -485.27769 -0.073600004 0.22189699 -0.44363531 0.00093831348 -485.27769 0 1561500 -485.27769 -485.27769 0.021344751 0.0036877598 0.035529326 0.024817166 -485.27769 0 1561600 -485.27769 -485.27769 0.0036625711 0.0085295804 -0.0067511286 0.0092092616 -485.27769 0 1561700 -485.27769 -485.27769 -9.6188512e-05 6.3289251e-05 -0.00070496949 0.0003531147 -485.27769 0 1561761 -485.27769 -485.27769 -8.0309936e-08 2.2225938e-05 2.0946939e-05 -4.3413807e-05 -485.27769 0 Loop time of 14.7301 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 = -485.268308124 -485.277690498 -485.277690498 Force two-norm initial, final = 1.88592 3.86021e-07 Force max component initial, final = 1.72863 1.13388e-07 Final line search alpha, max atom move = 1 1.13388e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.443 | 12.443 | 12.443 | 0.0 | 84.47 Neigh | 0.7318 | 0.7318 | 0.7318 | 0.0 | 4.97 Comm | 0.37263 | 0.37263 | 0.37263 | 0.0 | 2.53 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 1.181 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1561761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561761 -485.48668 -485.48668 -456.35757 555.93612 257.08775 -2182.0966 -485.48668 0 1561800 -485.49598 -485.49598 17.975612 1.9844138 -2.0966283 54.03905 -485.49598 0 1561900 -485.4966 -485.4966 -7.4232204 -1.7018873 -32.965572 12.397798 -485.4966 0 1562000 -485.49661 -485.49661 2.1558058 4.3249366 -0.88873597 3.0312169 -485.49661 0 1562100 -485.49661 -485.49661 -0.063041065 -0.20179552 0.03615659 -0.023484262 -485.49661 0 1562188 -485.49661 -485.49661 0.0025810184 0.0033229128 0.0042183556 0.00020178673 -485.49661 0 Loop time of 8.92693 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.486678692 -485.49660765 -485.49660765 Force two-norm initial, final = 1.89011 9.4468e-06 Force max component initial, final = 1.73619 3.35536e-06 Final line search alpha, max atom move = 1 3.35536e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5291 | 7.5291 | 7.5291 | 0.0 | 84.34 Neigh | 0.67879 | 0.67879 | 0.67879 | 0.0 | 7.60 Comm | 0.32892 | 0.32892 | 0.32892 | 0.0 | 3.68 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.01 Other | | 0.389 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562188 -485.70274 -485.70274 -454.48236 444.10941 320.53169 -2128.0882 -485.70274 0 1562200 -485.71 -485.71 -82.489762 -157.56308 -2.3622359 -87.543972 -485.71 0 1562300 -485.71227 -485.71227 -65.623585 -88.019947 -71.091815 -37.758994 -485.71227 0 1562400 -485.71234 -485.71234 3.695071 10.230876 7.5409072 -6.6865707 -485.71234 0 1562500 -485.71235 -485.71235 -3.7466529 -0.20034748 -10.258602 -0.78100971 -485.71235 0 1562600 -485.71235 -485.71235 -0.10058367 0.16627232 0.49620951 -0.96423284 -485.71235 0 1562700 -485.71235 -485.71235 -0.011513404 -0.010408508 -0.0050243508 -0.019107353 -485.71235 0 1562800 -485.71235 -485.71235 4.5588455e-05 -0.00079513478 0.0012609773 -0.00032907712 -485.71235 0 1562900 -485.71235 -485.71235 9.79955e-07 1.0140963e-05 1.0647861e-05 -1.7848959e-05 -485.71235 0 1563000 -485.71235 -485.71235 2.2864111e-08 1.6468804e-07 -1.5982229e-07 6.3726589e-08 -485.71235 0 1563034 -485.71235 -485.71235 -1.2924232e-08 -6.4737283e-09 -3.5218682e-08 2.9197137e-09 -485.71235 0 Loop time of 17.5062 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.702740314 -485.71235011 -485.71235011 Force two-norm initial, final = 1.83391 3.39453e-11 Force max component initial, final = 1.69267 2.8004e-11 Final line search alpha, max atom move = 1 2.8004e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 82.26 Neigh | 1.4013 | 1.4013 | 1.4013 | 0.0 | 8.00 Comm | 0.57697 | 0.57697 | 0.57697 | 0.0 | 3.30 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.01 Other | | 1.126 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563034 -485.90464 -485.90464 -420.92761 282.72584 413.08992 -1958.5986 -485.90464 0 1563100 -485.91257 -485.91257 65.161604 59.188653 43.51606 92.780099 -485.91257 0 1563200 -485.91294 -485.91294 1.1603865 19.738667 1.2719242 -17.529431 -485.91294 0 1563300 -485.91295 -485.91295 -0.67629173 -4.0376159 -4.780136 6.7888767 -485.91295 0 1563400 -485.91295 -485.91295 -4.239945 -6.2572278 -4.1959307 -2.2666765 -485.91295 0 1563500 -485.91295 -485.91295 -0.022992274 -0.0070759585 -0.0014005544 -0.06050031 -485.91295 0 1563600 -485.91295 -485.91295 -0.00041838459 -0.0022871782 0.0027643696 -0.0017323452 -485.91295 0 1563700 -485.91295 -485.91295 1.8493879e-06 -5.6466327e-06 1.7019341e-05 -5.8245442e-06 -485.91295 0 1563800 -485.91295 -485.91295 -1.3170339e-06 -1.0426269e-06 -7.3504863e-07 -2.1734262e-06 -485.91295 0 1563900 -485.91295 -485.91295 -3.5894407e-08 -6.9734024e-09 -4.6062047e-08 -5.4647773e-08 -485.91295 0 1563911 -485.91295 -485.91295 -1.393212e-08 5.5406899e-09 6.4017266e-09 -5.3738776e-08 -485.91295 0 Loop time of 17.7616 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.904638078 -485.912946545 -485.912946545 Force two-norm initial, final = 1.68784 4.34822e-11 Force max component initial, final = 1.55739 4.27406e-11 Final line search alpha, max atom move = 1 4.27406e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 84.01 Neigh | 1.0354 | 1.0354 | 1.0354 | 0.0 | 5.83 Comm | 0.51105 | 0.51105 | 0.51105 | 0.0 | 2.88 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0020356 | 0.0020356 | 0.0020356 | 0.0 | 0.01 Other | | 1.292 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563911 -486.07981 -486.07981 -363.5672 79.06373 505.84472 -1675.61 -486.07981 0 1564000 -486.08599 -486.08599 54.125426 39.184877 66.756018 56.435385 -486.08599 0 1564100 -486.08604 -486.08604 3.1121403 6.0284844 3.0340281 0.27390835 -486.08604 0 1564200 -486.08605 -486.08605 -1.1255156 0.008006831 0.13560319 -3.5201569 -486.08605 0 1564300 -486.08605 -486.08605 -0.231376 -0.50465782 0.85230114 -1.0417713 -486.08605 0 1564400 -486.08605 -486.08605 -0.01567105 -0.10008033 0.23219762 -0.17913045 -486.08605 0 1564500 -486.08605 -486.08605 -0.00015246754 -0.0010365778 0.0036465153 -0.0030673401 -486.08605 0 1564600 -486.08605 -486.08605 -3.7111173e-05 -0.00047871331 5.7332537e-05 0.00031004726 -486.08605 0 1564700 -486.08605 -486.08605 -5.0781387e-08 1.7563872e-08 -9.9076055e-08 -7.0831979e-08 -486.08605 0 1564771 -486.08605 -486.08605 -3.7523739e-09 2.4245721e-10 -3.1512498e-09 -8.3483291e-09 -486.08605 0 Loop time of 17.3407 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 = -486.079811542 -486.086048454 -486.086048454 Force two-norm initial, final = 1.46209 7.69087e-12 Force max component initial, final = 1.33201 6.63787e-12 Final line search alpha, max atom move = 1 6.63787e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.847 | 14.847 | 14.847 | 0.0 | 85.62 Neigh | 0.94018 | 0.94018 | 0.94018 | 0.0 | 5.42 Comm | 0.53654 | 0.53654 | 0.53654 | 0.0 | 3.09 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.01 Other | | 1.015 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 126 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 : 1564771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564771 -486.2173 -486.2173 -295.20478 -176.92202 595.9036 -1304.5959 -486.2173 0 1564800 -486.22061 -486.22061 -18.038574 -100.92719 -2.7238122 49.535281 -486.22061 0 1564900 -486.22116 -486.22116 -3.1218889 -7.0584826 -3.6411675 1.3339836 -486.22116 0 1565000 -486.22116 -486.22116 -2.2161049 -1.3373598 -2.5151231 -2.7958316 -486.22116 0 1565100 -486.22116 -486.22116 -0.6466441 -0.52228365 -0.61957193 -0.79807673 -486.22116 0 1565200 -486.22116 -486.22116 -0.12002141 -0.11935558 -0.14555662 -0.095152027 -486.22116 0 1565300 -486.22116 -486.22116 -0.0070070532 -0.01047084 -0.0008679844 -0.0096823353 -486.22116 0 1565400 -486.22116 -486.22116 0.00034753024 0.00055459124 0.00024246787 0.0002455316 -486.22116 0 1565500 -486.22116 -486.22116 -1.1426572e-07 1.2170373e-06 -1.3306391e-06 -2.291954e-07 -486.22116 0 1565600 -486.22116 -486.22116 -7.4723363e-09 1.8799247e-08 -2.6461702e-08 -1.4754553e-08 -486.22116 0 1565636 -486.22116 -486.22116 -3.614485e-10 -3.8411972e-10 2.2861679e-09 -2.9863937e-09 -486.22116 0 Loop time of 16.8897 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.217297196 -486.221162464 -486.221162464 Force two-norm initial, final = 1.2003 5.38868e-12 Force max component initial, final = 1.03684 2.37389e-12 Final line search alpha, max atom move = 1 2.37389e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.664 | 14.664 | 14.664 | 0.0 | 86.82 Neigh | 0.42893 | 0.42893 | 0.42893 | 0.0 | 2.54 Comm | 0.53065 | 0.53065 | 0.53065 | 0.0 | 3.14 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.034489 | 0.034489 | 0.034489 | 0.0 | 0.20 Other | | 1.232 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1565636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565636 -486.30906 -486.30906 -187.58938 -382.32737 681.49193 -861.93271 -486.30906 0 1565700 -486.31075 -486.31075 -58.766541 -55.76984 -67.124723 -53.405059 -486.31075 0 1565800 -486.31085 -486.31085 -2.3414401 -4.8039661 5.9039105 -8.1242645 -486.31085 0 1565900 -486.31085 -486.31085 -2.2308991 -3.1779695 -4.6765626 1.1618349 -486.31085 0 1566000 -486.31086 -486.31086 -0.47059279 -0.99002122 1.6400975 -2.0618547 -486.31086 0 1566100 -486.31086 -486.31086 -0.042101525 -0.020278596 -0.029271006 -0.076754975 -486.31086 0 1566200 -486.31086 -486.31086 0.00014421477 0.0025713687 -0.0012897429 -0.00084898144 -486.31086 0 1566300 -486.31086 -486.31086 0.0017645113 0.0043517651 0.00025351458 0.00068825426 -486.31086 0 1566400 -486.31086 -486.31086 2.4496538e-06 -1.8071205e-06 7.3236229e-06 1.8324589e-06 -486.31086 0 1566468 -486.31086 -486.31086 1.1821426e-08 1.0863255e-07 -8.8300772e-08 1.5132499e-08 -486.31086 0 Loop time of 16.8206 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.309060188 -486.310855661 -486.310855661 Force two-norm initial, final = 0.953477 1.17781e-10 Force max component initial, final = 0.684913 8.63244e-11 Final line search alpha, max atom move = 1 8.63244e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 84.67 Neigh | 1.0024 | 1.0024 | 1.0024 | 0.0 | 5.96 Comm | 0.52166 | 0.52166 | 0.52166 | 0.0 | 3.10 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.038463 | 0.038463 | 0.038463 | 0.0 | 0.23 Other | | 1.016 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 126 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 : 1566468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566468 -486.35274 -486.35274 -80.291795 -580.55316 730.30991 -390.63213 -486.35274 0 1566500 -486.35323 -486.35323 -25.359617 -27.915213 -8.4598509 -39.703786 -486.35323 0 1566600 -486.35326 -486.35326 -3.3791656 -8.618538 -1.3450777 -0.17388107 -486.35326 0 1566700 -486.35326 -486.35326 0.37089479 2.0360121 0.087841292 -1.011169 -486.35326 0 1566800 -486.35326 -486.35326 -0.039829691 -0.15217977 -0.041565452 0.074256152 -486.35326 0 1566900 -486.35326 -486.35326 7.1573475e-05 -4.9665248e-05 0.00014579889 0.00011858678 -486.35326 0 1566919 -486.35326 -486.35326 4.3936781e-05 0.0001937017 -0.0001534045 9.1513148e-05 -486.35326 0 Loop time of 8.86837 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.352738298 -486.353264735 -486.353264735 Force two-norm initial, final = 0.81152 2.48948e-07 Force max component initial, final = 0.580261 1.53933e-07 Final line search alpha, max atom move = 1 1.53933e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8248 | 7.8248 | 7.8248 | 0.0 | 88.23 Neigh | 0.23847 | 0.23847 | 0.23847 | 0.0 | 2.69 Comm | 0.19814 | 0.19814 | 0.19814 | 0.0 | 2.23 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.6058 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1566919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566919 -486.35146 -486.35146 -10.15061 -809.45758 763.767 15.238749 -486.35146 0 1567000 -486.35169 -486.35169 0.016280599 -0.65904615 -0.16487208 0.87276003 -486.35169 0 1567100 -486.35169 -486.35169 0.46737027 0.60931406 0.077394197 0.71540256 -486.35169 0 1567200 -486.35169 -486.35169 0.46637266 0.50652647 0.50720556 0.38538594 -486.35169 0 1567300 -486.35169 -486.35169 0.069647083 0.13097598 0.079471271 -0.0015060013 -486.35169 0 1567356 -486.35169 -486.35169 -0.015711444 0.0035478818 0.016260741 -0.066942955 -486.35169 0 Loop time of 8.42258 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.351464257 -486.351693778 -486.351693778 Force two-norm initial, final = 0.884808 7.65235e-05 Force max component initial, final = 0.643118 5.31858e-05 Final line search alpha, max atom move = 1 5.31858e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6147 | 7.6147 | 7.6147 | 0.0 | 90.41 Neigh | 0.073188 | 0.073188 | 0.073188 | 0.0 | 0.87 Comm | 0.15021 | 0.15021 | 0.15021 | 0.0 | 1.78 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.01 Other | | 0.5832 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6964 ave 6964 max 6964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1567356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567356 -486.31363 -486.31363 65.703772 -924.60464 762.51762 359.19833 -486.31363 0 1567400 -486.31416 -486.31416 35.037395 65.331111 36.244507 3.5365674 -486.31416 0 1567500 -486.31418 -486.31418 -0.24195542 -0.50994663 0.49052848 -0.70644811 -486.31418 0 1567600 -486.31418 -486.31418 1.2488421 0.52951717 1.6612975 1.5557116 -486.31418 0 1567700 -486.31418 -486.31418 0.6147424 1.3089713 0.41873366 0.11652221 -486.31418 0 1567800 -486.31418 -486.31418 -0.008769759 0.010668879 -0.030005178 -0.006972978 -486.31418 0 1567900 -486.31418 -486.31418 -0.00018477319 0.0021027319 -0.0034400865 0.00078303506 -486.31418 0 1568000 -486.31418 -486.31418 -5.8672983e-06 -2.120695e-05 -8.5425111e-07 4.4593065e-06 -486.31418 0 1568100 -486.31418 -486.31418 -9.3178862e-08 -2.8517565e-07 -2.5876036e-07 2.6439942e-07 -486.31418 0 1568175 -486.31418 -486.31418 -5.7231032e-09 -9.3203269e-10 -6.4504431e-09 -9.7868337e-09 -486.31418 0 Loop time of 15.8694 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 = -486.3136318 -486.31417738 -486.31417738 Force two-norm initial, final = 0.999312 1.27231e-11 Force max component initial, final = 0.734598 7.77516e-12 Final line search alpha, max atom move = 1 7.77516e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.137 | 14.137 | 14.137 | 0.0 | 89.08 Neigh | 0.35145 | 0.35145 | 0.35145 | 0.0 | 2.21 Comm | 0.31667 | 0.31667 | 0.31667 | 0.0 | 2.00 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 0.01 Other | | 1.062 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6955 ave 6955 max 6955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1568175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568175 -486.36502 -486.36502 -97.794599 14.492015 171.67799 -479.5538 -486.36502 0 1568200 -486.3655 -486.3655 -12.143648 -14.629391 -52.038562 30.23701 -486.3655 0 1568300 -486.36557 -486.36557 3.6996448 3.8511408 6.5729739 0.67481961 -486.36557 0 1568400 -486.36557 -486.36557 2.743135 2.4371874 4.4989389 1.2932789 -486.36557 0 1568500 -486.36557 -486.36557 1.3656256 -0.084560362 1.4379457 2.7434914 -486.36557 0 1568600 -486.36557 -486.36557 0.12740396 0.066369992 0.15508851 0.16075338 -486.36557 0 1568700 -486.36557 -486.36557 4.8830594e-05 0.00020918891 -6.0209714e-05 -2.4874125e-06 -486.36557 0 1568706 -486.36557 -486.36557 4.9248521e-06 1.4823491e-05 4.7094184e-07 -5.1987645e-07 -486.36557 0 Loop time of 10.5845 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 = -486.365023588 -486.36556874 -486.36556874 Force two-norm initial, final = 0.425978 3.38771e-08 Force max component initial, final = 0.381019 1.1777e-08 Final line search alpha, max atom move = 1 1.1777e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8705 | 8.8705 | 8.8705 | 0.0 | 83.81 Neigh | 0.43457 | 0.43457 | 0.43457 | 0.0 | 4.11 Comm | 0.47687 | 0.47687 | 0.47687 | 0.0 | 4.51 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.01 Other | | 0.8011 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1568706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568706 -486.30958 -486.30958 108.68556 -977.08888 777.98225 525.16332 -486.30958 0 1568800 -486.31045 -486.31045 -0.97987608 4.397162 -1.5591064 -5.7776838 -486.31045 0 1568900 -486.31046 -486.31046 -2.4586773 -1.65777 -3.1301367 -2.5881254 -486.31046 0 1569000 -486.31046 -486.31046 -0.69848808 -1.1295836 -1.4506106 0.48472997 -486.31046 0 1569100 -486.31046 -486.31046 0.39155309 0.36063807 0.63835647 0.17566472 -486.31046 0 1569200 -486.31046 -486.31046 0.25180002 0.45032816 0.29773397 0.0073379396 -486.31046 0 1569300 -486.31046 -486.31046 0.14327398 -0.16910786 0.19142038 0.40750941 -486.31046 0 1569400 -486.31046 -486.31046 0.087678627 0.13416741 0.14505327 -0.0161848 -486.31046 0 1569500 -486.31046 -486.31046 0.0069508284 0.038818417 -0.023916454 0.005950522 -486.31046 0 1569600 -486.31046 -486.31046 4.1576293e-06 -1.1186288e-05 1.493241e-05 8.7267664e-06 -486.31046 0 1569683 -486.31046 -486.31046 -5.1359026e-07 -3.9482642e-07 -3.6755927e-07 -7.783851e-07 -486.31046 0 Loop time of 19.0863 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.309582214 -486.310457472 -486.310457472 Force two-norm initial, final = 1.0863 9.29458e-10 Force max component initial, final = 0.776283 6.18365e-10 Final line search alpha, max atom move = 1 6.18365e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.061 | 17.061 | 17.061 | 0.0 | 89.39 Neigh | 0.43432 | 0.43432 | 0.43432 | 0.0 | 2.28 Comm | 0.46746 | 0.46746 | 0.46746 | 0.0 | 2.45 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.01 Other | | 1.121 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1569683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569683 -486.23934 -486.23934 169.96422 -923.15257 734.8772 698.16804 -486.23934 0 1569700 -486.24044 -486.24044 -33.718686 -51.923392 -53.860817 4.6281521 -486.24044 0 1569800 -486.24058 -486.24058 3.7283239 6.2256932 0.88397281 4.0753059 -486.24058 0 1569900 -486.24058 -486.24058 1.3402735 0.93500815 2.1392176 0.94659478 -486.24058 0 1570000 -486.24058 -486.24058 0.48753418 -0.35922148 0.73112198 1.090702 -486.24058 0 1570100 -486.24058 -486.24058 0.025986125 0.022029165 0.013311949 0.04261726 -486.24058 0 1570178 -486.24058 -486.24058 0.00030230666 0.00050539333 9.0798849e-05 0.00031072779 -486.24058 0 Loop time of 9.85717 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.239337961 -486.240581019 -486.240581019 Force two-norm initial, final = 1.10501 5.40118e-07 Force max component initial, final = 0.733474 4.01734e-07 Final line search alpha, max atom move = 1 4.01734e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6983 | 8.6983 | 8.6983 | 0.0 | 88.24 Neigh | 0.40077 | 0.40077 | 0.40077 | 0.0 | 4.07 Comm | 0.22341 | 0.22341 | 0.22341 | 0.0 | 2.27 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.22 Other | | 0.5129 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1570178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570178 -486.16569 -486.16569 158.74788 -861.40428 624.26166 713.38625 -486.16569 0 1570200 -486.16684 -486.16684 -13.81145 84.50614 -114.19699 -11.743494 -486.16684 0 1570300 -486.16695 -486.16695 0.77569757 0.96171497 -0.28064433 1.6460221 -486.16695 0 1570400 -486.16695 -486.16695 -0.61137166 -0.46216802 -0.79511005 -0.5768369 -486.16695 0 1570500 -486.16695 -486.16695 0.0004549771 -0.00025275802 0.00024059791 0.0013770914 -486.16695 0 1570600 -486.16695 -486.16695 2.8201647e-06 1.6557928e-06 3.9777753e-06 2.8269262e-06 -486.16695 0 1570700 -486.16695 -486.16695 -6.1820927e-09 -9.951315e-09 -1.9106239e-08 1.0511276e-08 -486.16695 0 1570798 -486.16695 -486.16695 -3.8069863e-10 2.4067684e-09 -4.5395841e-09 9.9071987e-10 -486.16695 0 Loop time of 12.1575 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.165686657 -486.166952151 -486.166952151 Force two-norm initial, final = 1.03609 4.73298e-12 Force max component initial, final = 0.684477 3.60669e-12 Final line search alpha, max atom move = 1 3.60669e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.653 | 10.653 | 10.653 | 0.0 | 87.63 Neigh | 0.36928 | 0.36928 | 0.36928 | 0.0 | 3.04 Comm | 0.23176 | 0.23176 | 0.23176 | 0.0 | 1.91 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.017689 | 0.017689 | 0.017689 | 0.0 | 0.15 Other | | 0.8851 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1570798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570798 -486.09787 -486.09787 176.10607 -696.78759 522.66453 702.44127 -486.09787 0 1570800 -486.09807 -486.09807 80.053777 169.85458 73.715192 -3.4084408 -486.09807 0 1570900 -486.09895 -486.09895 22.466834 11.528117 36.169054 19.703331 -486.09895 0 1571000 -486.09896 -486.09896 -0.46967783 -1.106125 0.35174858 -0.65465708 -486.09896 0 1571100 -486.09896 -486.09896 -0.19305096 -0.48169043 0.038146891 -0.13560932 -486.09896 0 1571200 -486.09896 -486.09896 -0.041668014 -0.027933038 -0.017877435 -0.07919357 -486.09896 0 1571287 -486.09896 -486.09896 -1.8676558e-06 -0.00040380296 -0.00054229782 0.00094049782 -486.09896 0 Loop time of 9.81114 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.097872042 -486.098959867 -486.098959867 Force two-norm initial, final = 0.907324 9.7597e-07 Force max component initial, final = 0.558214 7.47334e-07 Final line search alpha, max atom move = 1 7.47334e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3389 | 8.3389 | 8.3389 | 0.0 | 84.99 Neigh | 0.45831 | 0.45831 | 0.45831 | 0.0 | 4.67 Comm | 0.19912 | 0.19912 | 0.19912 | 0.0 | 2.03 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.01 Other | | 0.8135 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1571287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571287 -486.04325 -486.04325 123.94808 -548.66801 384.97435 535.53791 -486.04325 0 1571300 -486.04382 -486.04382 -14.882014 43.46712 -32.993845 -55.119316 -486.04382 0 1571400 -486.04393 -486.04393 2.6250731 4.1197337 1.6796026 2.0758829 -486.04393 0 1571500 -486.04393 -486.04393 0.74195681 3.0508823 -1.4009099 0.57589803 -486.04393 0 1571600 -486.04393 -486.04393 -0.18655703 -0.26617042 -0.22019276 -0.073307912 -486.04393 0 1571700 -486.04393 -486.04393 0.013181903 0.04686437 0.03037456 -0.03769322 -486.04393 0 1571800 -486.04393 -486.04393 -0.015609135 -0.017599677 -0.018529417 -0.01069831 -486.04393 0 1571900 -486.04393 -486.04393 0.0041020594 -0.00054471872 0.0026769686 0.010173928 -486.04393 0 1571918 -486.04393 -486.04393 0.0030404558 0.010115536 0.0083880373 -0.0093822057 -486.04393 0 Loop time of 12.438 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.043251808 -486.043927903 -486.043927903 Force two-norm initial, final = 0.697058 1.41572e-05 Force max component initial, final = 0.436057 8.0415e-06 Final line search alpha, max atom move = 1 8.0415e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 90.68 Neigh | 0.24717 | 0.24717 | 0.24717 | 0.0 | 1.99 Comm | 0.26632 | 0.26632 | 0.26632 | 0.0 | 2.14 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.01 Other | | 0.6444 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1571918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571918 -486.00652 -486.00652 89.798583 -346.86582 242.98395 373.27762 -486.00652 0 1572000 -486.00682 -486.00682 -6.9092222 0.51316045 -11.472543 -9.7682844 -486.00682 0 1572100 -486.00683 -486.00683 1.1122445 0.16050239 1.672886 1.5033452 -486.00683 0 1572200 -486.00683 -486.00683 0.054846217 0.28731205 0.41281113 -0.53558452 -486.00683 0 1572300 -486.00683 -486.00683 -0.013683651 -0.03698941 0.0085338525 -0.012595394 -486.00683 0 1572384 -486.00683 -486.00683 -1.4450212e-05 -1.8820823e-05 -2.3137182e-05 -1.3926315e-06 -486.00683 0 Loop time of 9.23696 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.006515926 -486.006827666 -486.006827666 Force two-norm initial, final = 0.459314 4.2047e-08 Force max component initial, final = 0.296686 1.83893e-08 Final line search alpha, max atom move = 1 1.83893e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2247 | 8.2247 | 8.2247 | 0.0 | 89.04 Neigh | 0.28852 | 0.28852 | 0.28852 | 0.0 | 3.12 Comm | 0.24042 | 0.24042 | 0.24042 | 0.0 | 2.60 Output | 0.041026 | 0.041026 | 0.041026 | 0.0 | 0.44 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.01 Other | | 0.4412 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1572384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572384 -485.99058 -485.99058 20.957039 -156.416 77.140696 142.14642 -485.99058 0 1572400 -485.99063 -485.99063 3.8805926 10.900447 -26.636118 27.377448 -485.99063 0 1572500 -485.99064 -485.99064 -0.20875892 0.016373659 -0.10948598 -0.53316443 -485.99064 0 1572600 -485.99064 -485.99064 0.025512932 0.0020645677 0.13666832 -0.062194093 -485.99064 0 1572700 -485.99064 -485.99064 0.021480632 0.019559509 0.024435103 0.020447285 -485.99064 0 1572800 -485.99064 -485.99064 -0.0046425658 -0.005227398 -0.0037971121 -0.0049031874 -485.99064 0 1572900 -485.99064 -485.99064 9.7996828e-07 9.076246e-07 9.0772236e-07 1.1245579e-06 -485.99064 0 1573000 -485.99064 -485.99064 8.3695824e-09 1.7166703e-08 8.2523779e-10 7.1168064e-09 -485.99064 0 1573100 -485.99064 -485.99064 -3.0452852e-09 1.2728047e-10 -8.0895797e-09 -1.1735563e-09 -485.99064 0 1573156 -485.99064 -485.99064 -3.4440641e-09 -1.6218467e-09 -4.98834e-10 -8.2115115e-09 -485.99064 0 Loop time of 15.4618 on 1 procs for 772 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 = -485.990578561 -485.990637335 -485.990637335 Force two-norm initial, final = 0.184028 7.34975e-12 Force max component initial, final = 0.124328 6.5268e-12 Final line search alpha, max atom move = 1 6.5268e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.881 | 13.881 | 13.881 | 0.0 | 89.77 Neigh | 0.19049 | 0.19049 | 0.19049 | 0.0 | 1.23 Comm | 0.34296 | 0.34296 | 0.34296 | 0.0 | 2.22 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0017331 | 0.0017331 | 0.0017331 | 0.0 | 0.01 Other | | 1.046 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1573156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573156 -485.99674 -485.99674 -18.374963 71.178171 -58.57468 -67.728381 -485.99674 0 1573200 -485.99675 -485.99675 -7.5679826 -4.1092566 -10.803332 -7.7913587 -485.99675 0 1573300 -485.99675 -485.99675 1.2422656 0.64784112 0.4185576 2.660398 -485.99675 0 1573400 -485.99675 -485.99675 1.3260073 1.4131407 1.74749 0.81739134 -485.99675 0 1573500 -485.99675 -485.99675 0.12093972 0.16353418 0.48085804 -0.28157304 -485.99675 0 1573600 -485.99675 -485.99675 0.0007467647 -0.00036085798 0.0011656428 0.0014355093 -485.99675 0 1573700 -485.99675 -485.99675 1.963747e-05 3.6284246e-05 1.9681868e-05 2.9462971e-06 -485.99675 0 1573800 -485.99675 -485.99675 2.0215743e-08 7.5055116e-08 5.1633975e-08 -6.6041862e-08 -485.99675 0 1573851 -485.99675 -485.99675 1.2319844e-08 1.6227528e-10 1.9530813e-08 1.7266444e-08 -485.99675 0 Loop time of 14.1675 on 1 procs for 695 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 = -485.996736767 -485.996753293 -485.996753293 Force two-norm initial, final = 0.0939523 2.32133e-11 Force max component initial, final = 0.056577 1.55245e-11 Final line search alpha, max atom move = 1 1.55245e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.751 | 12.751 | 12.751 | 0.0 | 90.00 Neigh | 0.038216 | 0.038216 | 0.038216 | 0.0 | 0.27 Comm | 0.41804 | 0.41804 | 0.41804 | 0.0 | 2.95 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 0.9577 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1573851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573851 -486.02442 -486.02442 -47.865931 294.34644 -174.01048 -263.93375 -486.02442 0 1573900 -486.02459 -486.02459 -29.60924 -13.308008 -34.750658 -40.769054 -486.02459 0 1574000 -486.0246 -486.0246 -1.2372868 -0.21699958 -1.2019848 -2.292876 -486.0246 0 1574100 -486.0246 -486.0246 0.059816051 1.0221166 1.0107867 -1.8534552 -486.0246 0 1574200 -486.0246 -486.0246 0.038901665 0.3124668 -0.10734144 -0.088420366 -486.0246 0 1574300 -486.0246 -486.0246 -0.0066611253 -0.0078387027 0.010615902 -0.022760576 -486.0246 0 1574400 -486.0246 -486.0246 -0.0018155098 -0.002433174 -0.0018799164 -0.001133439 -486.0246 0 1574500 -486.0246 -486.0246 -1.8088443e-05 -8.1345933e-06 -2.3925455e-05 -2.2205282e-05 -486.0246 0 1574523 -486.0246 -486.0246 3.6558762e-06 -4.5531355e-06 1.4770252e-05 7.505122e-07 -486.0246 0 Loop time of 14.0344 on 1 procs for 672 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 = -486.024416053 -486.024596352 -486.024596352 Force two-norm initial, final = 0.351514 1.27096e-08 Force max component initial, final = 0.233963 1.17406e-08 Final line search alpha, max atom move = 1 1.17406e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.505 | 12.505 | 12.505 | 0.0 | 89.11 Neigh | 0.38086 | 0.38086 | 0.38086 | 0.0 | 2.71 Comm | 0.26867 | 0.26867 | 0.26867 | 0.0 | 1.91 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.8775 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1574523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574523 -486.07137 -486.07137 -88.489854 485.25296 -311.73051 -438.99201 -486.07137 0 1574600 -486.07186 -486.07186 -14.519377 -11.923337 -14.024282 -17.610512 -486.07186 0 1574700 -486.07186 -486.07186 -1.3353788 -2.7903384 -0.37576331 -0.84003482 -486.07186 0 1574800 -486.07186 -486.07186 0.014190565 0.023221742 0.065712238 -0.046362286 -486.07186 0 1574900 -486.07186 -486.07186 5.2995334e-05 -1.3111586e-06 0.00010716044 5.3136725e-05 -486.07186 0 1575000 -486.07186 -486.07186 -7.187787e-09 -9.2151973e-09 -2.2177088e-08 9.8289246e-09 -486.07186 0 1575100 -486.07186 -486.07186 -2.5509307e-08 -3.0601806e-09 2.9863484e-09 -7.6454089e-08 -486.07186 0 1575181 -486.07186 -486.07186 2.8691499e-08 7.3499465e-09 3.8493899e-08 4.0230652e-08 -486.07186 0 Loop time of 13.7539 on 1 procs for 658 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 = -486.071367571 -486.071862025 -486.071862025 Force two-norm initial, final = 0.589331 4.5094e-11 Force max component initial, final = 0.385695 3.19786e-11 Final line search alpha, max atom move = 1 3.19786e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.811 | 11.811 | 11.811 | 0.0 | 85.88 Neigh | 0.38468 | 0.38468 | 0.38468 | 0.0 | 2.80 Comm | 0.30582 | 0.30582 | 0.30582 | 0.0 | 2.22 Output | 0.020759 | 0.020759 | 0.020759 | 0.0 | 0.15 Modify | 0.038328 | 0.038328 | 0.038328 | 0.0 | 0.28 Other | | 1.193 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575181 -486.13381 -486.13381 -158.19105 608.56704 -471.88803 -611.25217 -486.13381 0 1575200 -486.1346 -486.1346 -168.21418 -124.42798 -215.60189 -164.61267 -486.1346 0 1575300 -486.13471 -486.13471 7.6765782 -2.1585498 8.0416178 17.146666 -486.13471 0 1575400 -486.13471 -486.13471 1.02473 -1.0977489 1.7892693 2.3826695 -486.13471 0 1575500 -486.13471 -486.13471 -0.0067660852 -0.11236572 0.076279581 0.015787879 -486.13471 0 1575600 -486.13471 -486.13471 0.0016656082 0.0017463464 0.0016324072 0.0016180709 -486.13471 0 1575700 -486.13471 -486.13471 -1.1813743e-05 -1.2092835e-05 -1.0857902e-05 -1.2490491e-05 -486.13471 0 1575800 -486.13471 -486.13471 4.1735793e-08 1.3715904e-08 3.0511531e-08 8.0979944e-08 -486.13471 0 1575900 -486.13471 -486.13471 -4.724431e-10 -1.21059e-08 -2.6909722e-11 1.071548e-08 -486.13471 0 1575946 -486.13471 -486.13471 1.1100552e-08 1.4339828e-08 6.7768374e-09 1.2184992e-08 -486.13471 0 Loop time of 16.2506 on 1 procs for 765 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 = -486.133809718 -486.13471089 -486.13471089 Force two-norm initial, final = 0.798477 1.6124e-11 Force max component initial, final = 0.485818 1.13936e-11 Final line search alpha, max atom move = 1 1.13936e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 86.70 Neigh | 0.49044 | 0.49044 | 0.49044 | 0.0 | 3.02 Comm | 0.48668 | 0.48668 | 0.48668 | 0.0 | 2.99 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.01 Other | | 1.182 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575946 -486.20549 -486.20549 -144.73048 789.79236 -562.00364 -661.98015 -486.20549 0 1576000 -486.20661 -486.20661 -6.6760018 0.2455063 -10.056031 -10.217481 -486.20661 0 1576100 -486.20664 -486.20664 -0.052507586 3.0122248 0.51687349 -3.686621 -486.20664 0 1576200 -486.20664 -486.20664 0.11871367 2.5069288 -0.045011291 -2.1057765 -486.20664 0 1576300 -486.20664 -486.20664 -0.26311861 -0.26201985 -0.26175874 -0.26557724 -486.20664 0 1576400 -486.20664 -486.20664 -0.26204868 -0.08420033 0.23100844 -0.93295414 -486.20664 0 1576500 -486.20664 -486.20664 -0.18830755 -0.21256138 -0.19140793 -0.16095334 -486.20664 0 1576600 -486.20664 -486.20664 -0.030134507 -0.043633249 -0.017358848 -0.029411423 -486.20664 0 1576618 -486.20664 -486.20664 -0.016410118 -0.010668537 -0.012183834 -0.026377981 -486.20664 0 Loop time of 14.2495 on 1 procs for 672 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 = -486.205485133 -486.206638802 -486.206638802 Force two-norm initial, final = 0.950855 2.72808e-05 Force max component initial, final = 0.627663 2.0965e-05 Final line search alpha, max atom move = 1 2.0965e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.462 | 12.462 | 12.462 | 0.0 | 87.46 Neigh | 0.48889 | 0.48889 | 0.48889 | 0.0 | 3.43 Comm | 0.45077 | 0.45077 | 0.45077 | 0.0 | 3.16 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 0.8456 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1576618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576618 -486.27737 -486.27737 -164.11046 872.36544 -668.13354 -696.56327 -486.27737 0 1576700 -486.2786 -486.2786 -11.958659 -16.462385 -0.58146716 -18.832125 -486.2786 0 1576800 -486.27862 -486.27862 1.0213277 -1.301378 4.2410656 0.12429547 -486.27862 0 1576900 -486.27862 -486.27862 -0.40844909 -0.32967841 -0.17757989 -0.71808899 -486.27862 0 1577000 -486.27862 -486.27862 0.0088006795 -0.032716441 0.10461384 -0.045495358 -486.27862 0 1577100 -486.27862 -486.27862 -0.0003102412 0.0018119266 -0.0030998156 0.00035716539 -486.27862 0 1577200 -486.27862 -486.27862 -8.3326876e-07 5.0116726e-06 2.4751044e-06 -9.9865833e-06 -486.27862 0 1577300 -486.27862 -486.27862 -1.0194818e-08 -1.7739549e-07 4.2067714e-08 1.0474333e-07 -486.27862 0 1577374 -486.27862 -486.27862 -1.1551437e-09 6.174719e-10 9.1707573e-10 -4.9999789e-09 -486.27862 0 Loop time of 16.249 on 1 procs for 756 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 = -486.277370888 -486.278620724 -486.278620724 Force two-norm initial, final = 1.05033 7.00251e-12 Force max component initial, final = 0.693227 3.97361e-12 Final line search alpha, max atom move = 1 3.97361e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.03 | 14.03 | 14.03 | 0.0 | 86.35 Neigh | 0.77926 | 0.77926 | 0.77926 | 0.0 | 4.80 Comm | 0.45775 | 0.45775 | 0.45775 | 0.0 | 2.82 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.01 Other | | 0.9797 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1577374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577374 -486.33934 -486.33934 -142.50154 922.71956 -750.7238 -599.50039 -486.33934 0 1577400 -486.34029 -486.34029 -17.265203 -30.172598 -6.2477395 -15.37527 -486.34029 0 1577500 -486.34037 -486.34037 0.7628053 0.37063448 0.78342578 1.1343556 -486.34037 0 1577600 -486.34037 -486.34037 0.22074085 -0.1390983 -1.0758853 1.8772062 -486.34037 0 1577700 -486.34037 -486.34037 -0.32970447 -0.41771915 -0.31061305 -0.26078122 -486.34037 0 1577800 -486.34037 -486.34037 0.0039438933 -0.025764469 -0.018772484 0.056368632 -486.34037 0 1577900 -486.34037 -486.34037 0.00010181507 9.2257165e-05 3.1969223e-05 0.00018121881 -486.34037 0 1578000 -486.34037 -486.34037 2.2964334e-06 -3.8636265e-07 -6.8987189e-07 7.9655348e-06 -486.34037 0 1578044 -486.34037 -486.34037 8.0440172e-06 8.1356868e-06 9.5159118e-06 6.480453e-06 -486.34037 0 Loop time of 14.2963 on 1 procs for 670 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 = -486.339342224 -486.340374866 -486.340374866 Force two-norm initial, final = 1.07041 1.15513e-08 Force max component initial, final = 0.733173 7.56271e-09 Final line search alpha, max atom move = 1 7.56271e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.657 | 12.657 | 12.657 | 0.0 | 88.53 Neigh | 0.49833 | 0.49833 | 0.49833 | 0.0 | 3.49 Comm | 0.24285 | 0.24285 | 0.24285 | 0.0 | 1.70 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.15 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.15 Other | | 0.8559 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1578044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578044 -486.37969 -486.37969 -85.17986 923.63821 -785.37807 -393.79972 -486.37969 0 1578100 -486.38027 -486.38027 1.8346832 -1.5548646 -12.651744 19.710658 -486.38027 0 1578200 -486.38028 -486.38028 -0.35494574 3.4894296 -0.56550952 -3.9887573 -486.38028 0 1578300 -486.38028 -486.38028 1.2945233 0.82754652 -1.1032121 4.1592354 -486.38028 0 1578400 -486.38028 -486.38028 -0.24198929 5.4576449 -3.4863035 -2.6973093 -486.38028 0 1578500 -486.38028 -486.38028 -0.050609074 -0.060852119 -0.030498601 -0.060476503 -486.38028 0 1578600 -486.38028 -486.38028 -0.0013077925 -0.0012618497 -0.0018062347 -0.00085529313 -486.38028 0 1578617 -486.38028 -486.38028 7.9237334e-05 -9.1488046e-05 0.00019306632 0.00013613372 -486.38028 0 Loop time of 12.1425 on 1 procs for 573 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 = -486.379688187 -486.380282706 -486.380282706 Force two-norm initial, final = 1.01826 3.4756e-07 Force max component initial, final = 0.73384 1.53435e-07 Final line search alpha, max atom move = 1 1.53435e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 85.59 Neigh | 0.54465 | 0.54465 | 0.54465 | 0.0 | 4.49 Comm | 0.23394 | 0.23394 | 0.23394 | 0.0 | 1.93 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.022933 | 0.022933 | 0.022933 | 0.0 | 0.19 Other | | 0.9478 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1578617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578617 -486.3868 -486.3868 19.463365 867.01487 -787.36187 -21.262903 -486.3868 0 1578700 -486.38706 -486.38706 5.1000844 11.277848 8.123899 -4.1014939 -486.38706 0 1578800 -486.38707 -486.38707 -0.058084237 1.0772815 0.008867092 -1.2604013 -486.38707 0 1578900 -486.38707 -486.38707 -0.30430696 -1.1032982 -0.088664759 0.27904202 -486.38707 0 1579000 -486.38707 -486.38707 -0.024797485 0.019191237 -1.6019315e-05 -0.093567675 -486.38707 0 1579100 -486.38707 -486.38707 0.015210833 0.014068078 0.018055219 0.013509201 -486.38707 0 1579200 -486.38707 -486.38707 0.0001737469 0.00020563005 0.00016053145 0.00015507918 -486.38707 0 1579202 -486.38707 -486.38707 2.4509236e-05 -0.00017268349 4.2246178e-05 0.00020396502 -486.38707 0 Loop time of 11.3901 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 = -486.386802817 -486.387066785 -486.387066785 Force two-norm initial, final = 0.931216 2.16631e-07 Force max component initial, final = 0.68882 1.62048e-07 Final line search alpha, max atom move = 1 1.62048e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 90.99 Neigh | 0.037149 | 0.037149 | 0.037149 | 0.0 | 0.33 Comm | 0.34653 | 0.34653 | 0.34653 | 0.0 | 3.04 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.6415 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1579202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579202 -486.35091 -486.35091 71.265564 692.24819 -816.88713 338.43563 -486.35091 0 1579300 -486.35138 -486.35138 -1.142633 -1.2230119 -1.1224091 -1.082478 -486.35138 0 1579400 -486.35139 -486.35139 -2.8273975 -6.7367431 -0.9389697 -0.8064797 -486.35139 0 1579500 -486.35139 -486.35139 -0.37795375 -0.1254607 -0.43598684 -0.57241371 -486.35139 0 1579600 -486.35139 -486.35139 0.1502175 0.07890736 0.15202385 0.21972128 -486.35139 0 1579700 -486.35139 -486.35139 -0.0026279771 -0.0020342439 -0.0049422825 -0.00090740488 -486.35139 0 1579800 -486.35139 -486.35139 -5.8979743e-05 -7.2605282e-05 -7.6650913e-05 -2.7683033e-05 -486.35139 0 1579809 -486.35139 -486.35139 6.2661796e-07 -4.9677398e-05 -4.638483e-05 9.7942082e-05 -486.35139 0 Loop time of 11.9436 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.350910128 -486.351386779 -486.351386779 Force two-norm initial, final = 0.897681 1.98727e-07 Force max component initial, final = 0.649001 7.78091e-08 Final line search alpha, max atom move = 1 7.78091e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.682 | 10.682 | 10.682 | 0.0 | 89.44 Neigh | 0.17493 | 0.17493 | 0.17493 | 0.0 | 1.46 Comm | 0.32078 | 0.32078 | 0.32078 | 0.0 | 2.69 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.764 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1579809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579809 -486.26715 -486.26715 190.25942 480.2366 -750.19066 840.73232 -486.26715 0 1579900 -486.26877 -486.26877 0.35425357 2.6842274 0.20301342 -1.8244801 -486.26877 0 1580000 -486.26878 -486.26878 -1.3959898 0.82644022 -4.1058061 -0.90860354 -486.26878 0 1580100 -486.26878 -486.26878 -0.021098902 -0.029771746 -0.013017949 -0.020507012 -486.26878 0 1580147 -486.26878 -486.26878 0.01801907 0.010095466 0.019679648 0.024282095 -486.26878 0 Loop time of 7.04636 on 1 procs for 338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.267146563 -486.268780755 -486.268780755 Force two-norm initial, final = 0.998567 2.62289e-05 Force max component initial, final = 0.667971 1.92902e-05 Final line search alpha, max atom move = 1 1.92902e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9811 | 5.9811 | 5.9811 | 0.0 | 84.88 Neigh | 0.41048 | 0.41048 | 0.41048 | 0.0 | 5.83 Comm | 0.26585 | 0.26585 | 0.26585 | 0.0 | 3.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.01 Other | | 0.3881 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1580147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580147 -486.13617 -486.13617 290.30417 268.34712 -693.60177 1296.1672 -486.13617 0 1580200 -486.13974 -486.13974 -22.005288 113.48518 -125.94692 -53.554129 -486.13974 0 1580300 -486.13986 -486.13986 -2.7493304 3.4702282 -2.6169541 -9.1012654 -486.13986 0 1580400 -486.13986 -486.13986 -0.051864676 0.076543299 0.1004294 -0.33256672 -486.13986 0 1580500 -486.13986 -486.13986 -0.009928671 0.25529975 -0.22121448 -0.063871282 -486.13986 0 1580600 -486.13986 -486.13986 -0.028555273 -0.021889946 -0.030252816 -0.033523057 -486.13986 0 1580662 -486.13986 -486.13986 -5.3138441e-05 -0.0011176306 0.0011418808 -0.00018366552 -486.13986 0 Loop time of 10.3478 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 = -486.136170676 -486.139862838 -486.139862838 Force two-norm initial, final = 1.23826 1.29782e-06 Force max component initial, final = 1.02993 9.07692e-07 Final line search alpha, max atom move = 1 9.07692e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0415 | 9.0415 | 9.0415 | 0.0 | 87.38 Neigh | 0.42072 | 0.42072 | 0.42072 | 0.0 | 4.07 Comm | 0.30292 | 0.30292 | 0.30292 | 0.0 | 2.93 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.5813 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580662 -485.96453 -485.96453 387.99605 38.070507 -602.15779 1728.0754 -485.96453 0 1580700 -485.97048 -485.97048 134.46959 60.377396 215.98942 127.04196 -485.97048 0 1580800 -485.97085 -485.97085 5.6493761 13.012776 5.2982162 -1.3628638 -485.97085 0 1580900 -485.97086 -485.97086 -0.55424904 -1.182081 1.6357542 -2.1164203 -485.97086 0 1581000 -485.97086 -485.97086 -0.8712391 -0.7049773 -1.5104935 -0.39824647 -485.97086 0 1581100 -485.97086 -485.97086 -0.001708456 0.21012991 -0.17676709 -0.038488184 -485.97086 0 1581200 -485.97086 -485.97086 -0.07082764 0.018724061 -0.13457127 -0.096635714 -485.97086 0 1581300 -485.97086 -485.97086 0.00019472349 0.00029733112 -0.00040982654 0.00069666588 -485.97086 0 1581400 -485.97086 -485.97086 1.8808339e-06 1.5306175e-06 1.2787716e-06 2.8331125e-06 -485.97086 0 1581500 -485.97086 -485.97086 9.546717e-09 4.3943915e-08 -2.3282352e-08 7.9785882e-09 -485.97086 0 1581554 -485.97086 -485.97086 -5.3231437e-09 -7.6720811e-09 -6.8259189e-09 -1.4714313e-09 -485.97086 0 Loop time of 17.8909 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.9645256 -485.970857681 -485.970857681 Force two-norm initial, final = 1.52736 9.24034e-12 Force max component initial, final = 1.37334 6.09881e-12 Final line search alpha, max atom move = 1 6.09881e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.577 | 15.577 | 15.577 | 0.0 | 87.07 Neigh | 0.71168 | 0.71168 | 0.71168 | 0.0 | 3.98 Comm | 0.49199 | 0.49199 | 0.49199 | 0.0 | 2.75 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.12 Other | | 1.087 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1581554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581554 -485.76347 -485.76347 440.05973 -220.653 -518.71776 2059.5499 -485.76347 0 1581600 -485.77186 -485.77186 157.69489 233.66532 97.696383 141.72297 -485.77186 0 1581700 -485.77213 -485.77213 -4.5573183 -3.6020958 -0.28776545 -9.7820936 -485.77213 0 1581800 -485.77213 -485.77213 -4.2024091 -9.8687195 -3.3256676 0.58715988 -485.77213 0 1581900 -485.77213 -485.77213 -1.2487316 -3.086339 0.48353252 -1.1433884 -485.77213 0 1582000 -485.77213 -485.77213 -0.11195367 0.0027297074 -0.28327384 -0.055316874 -485.77213 0 1582100 -485.77213 -485.77213 -0.13964609 -0.015019092 -0.34087773 -0.063041446 -485.77213 0 1582200 -485.77213 -485.77213 -0.0036120125 -0.0011131021 -0.0067250423 -0.0029978929 -485.77213 0 1582300 -485.77213 -485.77213 -2.9272993e-06 -0.002259899 0.00076295846 0.0014881586 -485.77213 0 1582400 -485.77213 -485.77213 -2.3710648e-08 -1.6952164e-08 5.8655918e-09 -6.0045372e-08 -485.77213 0 1582416 -485.77213 -485.77213 -8.8982032e-09 7.4588227e-09 -1.3658777e-08 -2.0494655e-08 -485.77213 0 Loop time of 17.1563 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 = -485.763465988 -485.772132468 -485.772132468 Force two-norm initial, final = 1.78537 5.98071e-11 Force max component initial, final = 1.63715 1.62875e-11 Final line search alpha, max atom move = 1 1.62875e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.099 | 15.099 | 15.099 | 0.0 | 88.01 Neigh | 0.54016 | 0.54016 | 0.54016 | 0.0 | 3.15 Comm | 0.36945 | 0.36945 | 0.36945 | 0.0 | 2.15 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.059009 | 0.059009 | 0.059009 | 0.0 | 0.34 Other | | 1.088 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1582416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582416 -485.54504 -485.54504 480.73857 -448.34203 -412.34567 2302.9034 -485.54504 0 1582500 -485.55525 -485.55525 -31.165962 -34.575911 -52.179061 -6.7429147 -485.55525 0 1582600 -485.55539 -485.55539 -3.7809377 -2.6335409 -7.0033454 -1.7059268 -485.55539 0 1582700 -485.55539 -485.55539 -0.41416377 -1.17017 0.12239044 -0.19471172 -485.55539 0 1582800 -485.55539 -485.55539 -0.97758681 -4.5358975 0.061661287 1.5414757 -485.55539 0 1582900 -485.55539 -485.55539 -0.11646144 -0.080054872 0.014963584 -0.28429304 -485.55539 0 1583000 -485.55539 -485.55539 -0.024090657 -0.010160104 -0.014472808 -0.047639059 -485.55539 0 1583100 -485.55539 -485.55539 -0.0031910313 -0.0048948602 -0.00091304926 -0.0037651845 -485.55539 0 1583200 -485.55539 -485.55539 6.7608119e-06 1.1345769e-05 2.1864127e-06 6.750254e-06 -485.55539 0 1583271 -485.55539 -485.55539 7.1476398e-08 2.675232e-08 4.5673857e-08 1.4200302e-07 -485.55539 0 Loop time of 17.0876 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.545043722 -485.555391626 -485.555391626 Force two-norm initial, final = 1.98985 1.3921e-10 Force max component initial, final = 1.83107 1.12881e-10 Final line search alpha, max atom move = 1 1.12881e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.145 | 15.145 | 15.145 | 0.0 | 88.63 Neigh | 0.77247 | 0.77247 | 0.77247 | 0.0 | 4.52 Comm | 0.35009 | 0.35009 | 0.35009 | 0.0 | 2.05 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.01 Other | | 0.8176 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1583271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583271 -485.32144 -485.32144 516.13555 -554.36401 -312.3286 2415.0993 -485.32144 0 1583300 -485.33163 -485.33163 -117.1686 42.056394 -74.497949 -319.06426 -485.33163 0 1583400 -485.33249 -485.33249 15.044526 5.3843872 -4.7109762 44.460167 -485.33249 0 1583500 -485.33251 -485.33251 -1.4949456 -1.3469008 -0.26472471 -2.8732114 -485.33251 0 1583600 -485.33251 -485.33251 -0.032913619 0.098531566 -0.1420515 -0.055220922 -485.33251 0 1583700 -485.33251 -485.33251 5.0895264e-05 5.4996826e-06 0.00085840097 -0.00071121486 -485.33251 0 1583775 -485.33251 -485.33251 -1.3581021e-06 -2.0764467e-06 -9.5738118e-06 7.5759521e-06 -485.33251 0 Loop time of 10.5719 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.321440434 -485.332505852 -485.332505852 Force two-norm initial, final = 2.08487 3.73837e-08 Force max component initial, final = 1.92084 7.77813e-09 Final line search alpha, max atom move = 1 7.77813e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6773 | 8.6773 | 8.6773 | 0.0 | 82.08 Neigh | 0.98255 | 0.98255 | 0.98255 | 0.0 | 9.29 Comm | 0.28791 | 0.28791 | 0.28791 | 0.0 | 2.72 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.20 Other | | 0.6024 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 103 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 : 1583775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583775 -485.10359 -485.10359 497.70442 -661.79402 -243.55931 2398.4666 -485.10359 0 1583800 -485.11323 -485.11323 -39.523727 -15.80503 10.865564 -113.63172 -485.11323 0 1583900 -485.11417 -485.11417 7.0234272 -22.898884 11.7423 32.226866 -485.11417 0 1584000 -485.1142 -485.1142 0.33491611 0.13313911 1.8652969 -0.9936877 -485.1142 0 1584100 -485.1142 -485.1142 -1.9708728 -3.0461161 -2.845678 -0.020824386 -485.1142 0 1584200 -485.1142 -485.1142 -0.32290726 -0.24037165 0.065826637 -0.79417676 -485.1142 0 1584300 -485.1142 -485.1142 -0.011375739 0.016391364 -0.032556554 -0.017962027 -485.1142 0 1584400 -485.1142 -485.1142 -0.036534777 -0.024744273 -0.052975713 -0.031884346 -485.1142 0 1584500 -485.1142 -485.1142 -0.0059640551 -0.0073668547 -0.004332559 -0.0061927518 -485.1142 0 1584600 -485.1142 -485.1142 -6.034434e-06 -6.4346438e-05 1.70054e-05 2.9237736e-05 -485.1142 0 1584700 -485.1142 -485.1142 -6.5992553e-08 -3.1446523e-07 1.7116935e-07 -5.4681778e-08 -485.1142 0 1584789 -485.1142 -485.1142 -3.8234025e-09 5.6181774e-09 -3.4460152e-08 1.7371767e-08 -485.1142 0 Loop time of 20.3077 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.10358867 -485.114196112 -485.114196112 Force two-norm initial, final = 2.08452 3.17265e-11 Force max component initial, final = 1.90824 2.74247e-11 Final line search alpha, max atom move = 1 2.74247e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.828 | 17.828 | 17.828 | 0.0 | 87.79 Neigh | 0.75455 | 0.75455 | 0.75455 | 0.0 | 3.72 Comm | 0.46286 | 0.46286 | 0.46286 | 0.0 | 2.28 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.01 Other | | 1.26 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1584789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584789 -484.89942 -484.89942 455.9652 -702.24597 -205.75206 2275.8936 -484.89942 0 1584800 -484.90687 -484.90687 -136.61735 -231.02231 -59.770248 -119.0595 -484.90687 0 1584900 -484.90875 -484.90875 -42.087369 27.638697 -67.158022 -86.742781 -484.90875 0 1585000 -484.90877 -484.90877 -4.3529628 -4.0217435 -4.0684591 -4.9686859 -484.90877 0 1585100 -484.90877 -484.90877 0.053092774 0.24911403 0.0083777961 -0.098213508 -484.90877 0 1585200 -484.90877 -484.90877 -0.65999567 -0.92810012 -0.83399497 -0.21789191 -484.90877 0 1585300 -484.90877 -484.90877 0.00048380804 -0.0080109748 0.00024463226 0.0092177667 -484.90877 0 1585400 -484.90877 -484.90877 0.00011467366 4.586011e-05 -0.000122422 0.00042058286 -484.90877 0 1585500 -484.90877 -484.90877 9.7429327e-07 9.9555481e-07 1.0105953e-06 9.1672968e-07 -484.90877 0 1585600 -484.90877 -484.90877 7.0728036e-08 -1.4362097e-08 1.0846605e-07 1.1808015e-07 -484.90877 0 1585643 -484.90877 -484.90877 1.4806292e-08 1.2100583e-08 6.1386441e-09 2.6179649e-08 -484.90877 0 Loop time of 17.1481 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.899420088 -484.908766693 -484.908766693 Force two-norm initial, final = 1.99141 2.6946e-11 Force max component initial, final = 1.81132 2.0832e-11 Final line search alpha, max atom move = 1 2.0832e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 87.04 Neigh | 0.67518 | 0.67518 | 0.67518 | 0.0 | 3.94 Comm | 0.45316 | 0.45316 | 0.45316 | 0.0 | 2.64 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0018778 | 0.0018778 | 0.0018778 | 0.0 | 0.01 Other | | 1.091 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585643 -484.715 -484.715 419.20056 -679.50611 -152.21567 2089.3235 -484.715 0 1585700 -484.72257 -484.72257 45.698591 78.954118 61.18799 -3.0463345 -484.72257 0 1585800 -484.7227 -484.7227 -10.009657 -3.4905491 -16.697538 -9.8408824 -484.7227 0 1585900 -484.7227 -484.7227 1.7853298 3.6999397 0.26601992 1.3900296 -484.7227 0 1586000 -484.7227 -484.7227 0.56570961 0.79876529 -0.45090399 1.3492675 -484.7227 0 1586100 -484.7227 -484.7227 -0.043906368 0.20734689 -0.027184108 -0.31188189 -484.7227 0 1586200 -484.7227 -484.7227 -0.00029130937 -0.0015252818 1.9326622e-05 0.00063202713 -484.7227 0 1586300 -484.7227 -484.7227 -3.6071972e-06 -2.8570335e-06 -2.3685664e-05 1.5721106e-05 -484.7227 0 1586400 -484.7227 -484.7227 -1.0323438e-07 -6.4043893e-08 -7.9584811e-08 -1.6607444e-07 -484.7227 0 1586485 -484.7227 -484.7227 -1.7825994e-08 -4.0324128e-08 8.1785305e-09 -2.1332384e-08 -484.7227 0 Loop time of 16.9266 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.714997405 -484.722698228 -484.722698228 Force two-norm initial, final = 1.83256 3.73986e-11 Force max component initial, final = 1.66335 3.21189e-11 Final line search alpha, max atom move = 1 3.21189e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.853 | 14.853 | 14.853 | 0.0 | 87.75 Neigh | 0.79052 | 0.79052 | 0.79052 | 0.0 | 4.67 Comm | 0.387 | 0.387 | 0.387 | 0.0 | 2.29 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.01 Other | | 0.8937 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1586485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586485 -484.55518 -484.55518 361.31982 -631.29047 -114.95075 1830.2007 -484.55518 0 1586500 -484.56006 -484.56006 -11.148209 27.630718 43.275387 -104.35073 -484.56006 0 1586600 -484.56099 -484.56099 5.5000834 11.169217 -12.729992 18.061026 -484.56099 0 1586700 -484.561 -484.561 0.97605358 1.3859362 0.85725411 0.68497042 -484.561 0 1586800 -484.561 -484.561 1.3469578 0.86620971 1.8388755 1.3357883 -484.561 0 1586900 -484.561 -484.561 0.010328881 -0.026070552 0.0067120305 0.050345163 -484.561 0 1586908 -484.561 -484.561 -0.022836705 -0.032275588 -0.0027728256 -0.033461701 -484.561 0 Loop time of 8.82583 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.555178934 -484.560996788 -484.560996788 Force two-norm initial, final = 1.61232 5.32262e-05 Force max component initial, final = 1.45749 2.66443e-05 Final line search alpha, max atom move = 1 2.66443e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4703 | 7.4703 | 7.4703 | 0.0 | 84.64 Neigh | 0.62408 | 0.62408 | 0.62408 | 0.0 | 7.07 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 2.70 Output | 0.020527 | 0.020527 | 0.020527 | 0.0 | 0.23 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.01 Other | | 0.4716 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1586908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586908 -484.42312 -484.42312 310.76856 -530.51189 -68.559313 1531.3769 -484.42312 0 1587000 -484.42711 -484.42711 30.29178 35.175423 -11.416463 67.116381 -484.42711 0 1587100 -484.42714 -484.42714 -2.3561172 -1.718387 -3.0499461 -2.3000186 -484.42714 0 1587200 -484.42714 -484.42714 -0.042133425 0.0056345007 -0.49987119 0.36783641 -484.42714 0 1587230 -484.42714 -484.42714 0.0028502128 -0.037807104 0.0072317874 0.039125955 -484.42714 0 Loop time of 6.83752 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.423120701 -484.427136343 -484.427136343 Force two-norm initial, final = 1.3477 7.53898e-05 Force max component initial, final = 1.21984 3.11637e-05 Final line search alpha, max atom move = 1 3.11637e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6511 | 5.6511 | 5.6511 | 0.0 | 82.65 Neigh | 0.64458 | 0.64458 | 0.64458 | 0.0 | 9.43 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 1.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.01 Other | | 0.4052 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1587230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587230 -484.32115 -484.32115 253.6168 -408.54694 -43.710655 1213.108 -484.32115 0 1587300 -484.32357 -484.32357 6.7476229 13.27588 -6.7961075 13.763096 -484.32357 0 1587400 -484.3236 -484.3236 0.73364399 0.77640313 0.92127111 0.50325773 -484.3236 0 1587500 -484.3236 -484.3236 0.29294176 -0.23444937 2.0638363 -0.95056168 -484.3236 0 1587600 -484.3236 -484.3236 0.094119948 -0.12774246 0.7846996 -0.3745973 -484.3236 0 1587700 -484.3236 -484.3236 -0.0065783203 -0.0011512152 -0.0064467166 -0.012137029 -484.3236 0 1587800 -484.3236 -484.3236 -0.0097832351 -0.0049648602 -0.018203891 -0.0061809536 -484.3236 0 1587900 -484.3236 -484.3236 -5.4166919e-05 -6.0225362e-05 -3.9156446e-05 -6.3118948e-05 -484.3236 0 1588000 -484.3236 -484.3236 -1.9834172e-06 -5.2954897e-06 1.2535852e-06 -1.9083472e-06 -484.3236 0 1588089 -484.3236 -484.3236 -2.8125781e-08 -1.9403017e-08 -4.4171627e-08 -2.0802699e-08 -484.3236 0 Loop time of 16.9416 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.321154353 -484.32360368 -484.32360368 Force two-norm initial, final = 1.06269 4.33592e-11 Force max component initial, final = 0.966536 3.51983e-11 Final line search alpha, max atom move = 1 3.51983e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.002 | 15.002 | 15.002 | 0.0 | 88.55 Neigh | 0.46567 | 0.46567 | 0.46567 | 0.0 | 2.75 Comm | 0.44602 | 0.44602 | 0.44602 | 0.0 | 2.63 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.01 Other | | 1.026 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1588089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588089 -484.25077 -484.25077 176.01575 -279.76373 -35.339235 843.1502 -484.25077 0 1588100 -484.2517 -484.2517 -43.793502 -124.83069 -45.667963 39.118151 -484.2517 0 1588200 -484.25195 -484.25195 0.51284665 -0.7411022 0.75370416 1.525938 -484.25195 0 1588300 -484.25195 -484.25195 0.53288321 1.4932265 -1.2765516 1.3819748 -484.25195 0 1588400 -484.25195 -484.25195 -0.0066405972 0.019565871 -0.030953185 -0.0085344777 -484.25195 0 1588500 -484.25195 -484.25195 -3.3366928e-06 0.0001173276 -7.9329843e-05 -4.8007838e-05 -484.25195 0 1588600 -484.25195 -484.25195 1.8707807e-10 9.5861285e-09 -4.7279985e-09 -4.2968957e-09 -484.25195 0 1588654 -484.25195 -484.25195 -2.8570232e-09 -4.9409468e-09 -3.6342076e-09 4.084649e-12 -484.25195 0 Loop time of 11.2448 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.250766104 -484.251949754 -484.251949754 Force two-norm initial, final = 0.737671 6.65126e-12 Force max component initial, final = 0.6719 3.93819e-12 Final line search alpha, max atom move = 1 3.93819e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7602 | 9.7602 | 9.7602 | 0.0 | 86.80 Neigh | 0.38685 | 0.38685 | 0.38685 | 0.0 | 3.44 Comm | 0.30418 | 0.30418 | 0.30418 | 0.0 | 2.71 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.01 Other | | 0.7921 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 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 : 1588654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588654 -484.21258 -484.21258 92.905926 -147.86278 -26.69438 453.27494 -484.21258 0 1588700 -484.21294 -484.21294 -1.6619724 7.9484305 -11.220573 -1.7137749 -484.21294 0 1588800 -484.21296 -484.21296 -0.92859061 1.3036023 0.0084362984 -4.0978104 -484.21296 0 1588900 -484.21296 -484.21296 -0.080894187 -0.38720279 -0.093293965 0.23781419 -484.21296 0 1589000 -484.21296 -484.21296 0.26419197 1.0536593 -0.41924755 0.15816422 -484.21296 0 1589100 -484.21296 -484.21296 -0.021543164 0.019150561 -0.013565077 -0.070214976 -484.21296 0 1589200 -484.21296 -484.21296 -0.001635111 -0.00082432005 -0.00072336878 -0.0033576441 -484.21296 0 1589300 -484.21296 -484.21296 -0.00020375523 -0.00019308637 -0.00012908904 -0.0002890903 -484.21296 0 1589400 -484.21296 -484.21296 1.3829347e-08 6.9944648e-08 -9.107034e-08 6.2613734e-08 -484.21296 0 1589500 -484.21296 -484.21296 -3.4398498e-08 -2.9348498e-08 -1.4651727e-08 -5.919527e-08 -484.21296 0 1589528 -484.21296 -484.21296 -2.9798366e-08 -4.5218371e-08 -1.0286459e-08 -3.3890269e-08 -484.21296 0 Loop time of 17.0077 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.212583025 -484.212959284 -484.212959284 Force two-norm initial, final = 0.397156 5.10136e-11 Force max component initial, final = 0.361259 3.60429e-11 Final line search alpha, max atom move = 1 3.60429e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.379 | 15.379 | 15.379 | 0.0 | 90.42 Neigh | 0.2472 | 0.2472 | 0.2472 | 0.0 | 1.45 Comm | 0.41744 | 0.41744 | 0.41744 | 0.0 | 2.45 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.01 Other | | 0.9616 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1589528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589528 -484.20707 -484.20707 0.93472942 -21.974041 -19.628735 44.406964 -484.20707 0 1589600 -484.20711 -484.20711 2.2275371 5.8087425 -0.028366871 0.90223586 -484.20711 0 1589700 -484.20711 -484.20711 0.17837563 0.39367304 0.19821406 -0.056760227 -484.20711 0 1589800 -484.20711 -484.20711 0.19453685 0.36226514 0.543352 -0.32200658 -484.20711 0 1589900 -484.20711 -484.20711 0.027041523 0.056741628 0.013909215 0.010473727 -484.20711 0 1590000 -484.20711 -484.20711 0.000138328 0.00062346007 -2.1053774e-05 -0.00018742229 -484.20711 0 1590100 -484.20711 -484.20711 4.0367958e-07 5.6873912e-07 7.8219688e-07 -1.3989727e-07 -484.20711 0 1590200 -484.20711 -484.20711 2.1457155e-09 -7.5412634e-08 4.5742447e-08 3.6107334e-08 -484.20711 0 1590230 -484.20711 -484.20711 -2.2686178e-10 -7.2846307e-09 -1.2454889e-09 7.8495342e-09 -484.20711 0 Loop time of 13.4361 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.207072508 -484.207107416 -484.207107416 Force two-norm initial, final = 0.0534767 1.06449e-11 Force max component initial, final = 0.035395 6.2565e-12 Final line search alpha, max atom move = 1 6.2565e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.074 | 12.074 | 12.074 | 0.0 | 89.86 Neigh | 0.14228 | 0.14228 | 0.14228 | 0.0 | 1.06 Comm | 0.40878 | 0.40878 | 0.40878 | 0.0 | 3.04 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.017866 | 0.017866 | 0.017866 | 0.0 | 0.13 Other | | 0.7925 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1590230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590230 -484.23411 -484.23411 -69.276728 112.3743 1.3870198 -321.59151 -484.23411 0 1590300 -484.23429 -484.23429 -4.3601888 -3.0391087 2.0148448 -12.056302 -484.23429 0 1590400 -484.2343 -484.2343 -1.1048589 -4.2082304 -1.7397609 2.6334146 -484.2343 0 1590500 -484.2343 -484.2343 1.1876743 2.7048482 -0.32115042 1.1793251 -484.2343 0 1590600 -484.2343 -484.2343 0.0006921425 0.54038056 1.2133481 -1.7516522 -484.2343 0 1590700 -484.2343 -484.2343 0.032170293 -0.024836049 -0.020499564 0.14184649 -484.2343 0 1590800 -484.2343 -484.2343 -0.0068977602 -0.0013711769 -0.007708455 -0.011613649 -484.2343 0 1590808 -484.2343 -484.2343 -0.036429674 -0.016619567 -0.07082267 -0.021846785 -484.2343 0 Loop time of 11.3911 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.234110787 -484.234296608 -484.234296608 Force two-norm initial, final = 0.283117 6.21649e-05 Force max component initial, final = 0.256327 5.64478e-05 Final line search alpha, max atom move = 1 5.64478e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8828 | 9.8828 | 9.8828 | 0.0 | 86.76 Neigh | 0.43148 | 0.43148 | 0.43148 | 0.0 | 3.79 Comm | 0.19 | 0.19 | 0.19 | 0.0 | 1.67 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.01 Other | | 0.8853 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1590808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590808 -484.29342 -484.29342 -149.81711 236.90157 13.71445 -700.06736 -484.29342 0 1590900 -484.29423 -484.29423 -1.1417577 9.7436506 10.102552 -23.271476 -484.29423 0 1591000 -484.29424 -484.29424 -0.21307898 4.4797083 -3.572753 -1.5461923 -484.29424 0 1591100 -484.29425 -484.29425 0.30155075 2.8895809 0.36110912 -2.3460378 -484.29425 0 1591200 -484.29425 -484.29425 0.09430639 -0.24372587 0.18513945 0.34150559 -484.29425 0 1591300 -484.29425 -484.29425 0.21016934 0.18106454 0.15104102 0.29840248 -484.29425 0 1591400 -484.29425 -484.29425 0.015888861 0.063226637 -0.0059625878 -0.0095974667 -484.29425 0 1591500 -484.29425 -484.29425 0.0054682421 -0.017839541 0.026192444 0.0080518233 -484.29425 0 1591600 -484.29425 -484.29425 3.8273794e-06 -3.0895399e-05 -2.3453899e-05 6.5831436e-05 -484.29425 0 1591700 -484.29425 -484.29425 2.1726549e-08 -9.0278655e-09 -4.4420087e-08 1.186276e-07 -484.29425 0 1591800 -484.29425 -484.29425 2.6201886e-08 -2.901691e-08 5.8805352e-08 4.8817217e-08 -484.29425 0 1591900 -484.29425 -484.29425 -9.6458745e-09 -5.9356909e-09 -1.693809e-08 -6.0638423e-09 -484.29425 0 1592000 -484.29425 -484.29425 3.6767459e-09 4.4868486e-09 5.0260917e-09 1.5172974e-09 -484.29425 0 1592015 -484.29425 -484.29425 -5.8489834e-10 1.8836176e-09 -1.8919836e-09 -1.746329e-09 -484.29425 0 Loop time of 23.6635 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.293416635 -484.294245958 -484.294245958 Force two-norm initial, final = 0.612582 3.38564e-12 Force max component initial, final = 0.557966 1.50782e-12 Final line search alpha, max atom move = 1 1.50782e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.723 | 20.723 | 20.723 | 0.0 | 87.57 Neigh | 0.62166 | 0.62166 | 0.62166 | 0.0 | 2.63 Comm | 0.49711 | 0.49711 | 0.49711 | 0.0 | 2.10 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0026088 | 0.0026088 | 0.0026088 | 0.0 | 0.01 Other | | 1.819 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 78 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 : 1592015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592015 -484.38436 -484.38436 -206.98024 355.54406 45.664712 -1022.1495 -484.38436 0 1592100 -484.38621 -484.38621 -16.060778 2.329532 -18.558024 -31.953843 -484.38621 0 1592200 -484.38625 -484.38625 0.53959852 2.2355325 0.45758845 -1.0743254 -484.38625 0 1592300 -484.38625 -484.38625 -0.094730532 -1.1058801 0.80474608 0.016942457 -484.38625 0 1592400 -484.38625 -484.38625 1.0871748 3.5051086 0.24519765 -0.48878182 -484.38625 0 1592500 -484.38625 -484.38625 0.020884114 -0.064273774 0.038757078 0.088169038 -484.38625 0 1592600 -484.38625 -484.38625 0.0048828467 0.0050560001 0.0010441375 0.0085484026 -484.38625 0 1592700 -484.38625 -484.38625 3.5912497e-05 8.2689058e-06 -4.102778e-05 0.00014049637 -484.38625 0 1592800 -484.38625 -484.38625 -2.1190406e-09 6.6489272e-09 -6.3792039e-10 -1.2368129e-08 -484.38625 0 1592897 -484.38625 -484.38625 8.960393e-10 -7.4730555e-09 -1.7659453e-09 1.1927119e-08 -484.38625 0 Loop time of 17.6015 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.384363973 -484.386253672 -484.386253672 Force two-norm initial, final = 0.899563 1.45231e-11 Force max component initial, final = 0.814579 9.50553e-12 Final line search alpha, max atom move = 1 9.50553e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.184 | 15.184 | 15.184 | 0.0 | 86.26 Neigh | 0.82039 | 0.82039 | 0.82039 | 0.0 | 4.66 Comm | 0.47208 | 0.47208 | 0.47208 | 0.0 | 2.68 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.13 Other | | 1.103 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592897 -484.50604 -484.50604 -277.25533 457.48979 63.633523 -1352.8893 -484.50604 0 1592900 -484.50729 -484.50729 -195.03706 -1476.2988 817.8165 73.371101 -484.50729 0 1593000 -484.50927 -484.50927 44.464386 13.008033 17.733302 102.65182 -484.50927 0 1593100 -484.50934 -484.50934 2.5479398 1.4924299 -1.3330371 7.4844265 -484.50934 0 1593200 -484.50934 -484.50934 1.0851402 2.4232489 2.9162448 -2.084073 -484.50934 0 1593300 -484.50934 -484.50934 -0.028914768 -0.82651095 -0.076785294 0.81655194 -484.50934 0 1593400 -484.50934 -484.50934 0.00071880119 0.025001958 -0.00042346448 -0.02242209 -484.50934 0 1593500 -484.50934 -484.50934 -0.001396104 0.0021166828 0.0022007714 -0.0085057661 -484.50934 0 1593600 -484.50934 -484.50934 0.00053230112 0.0012724963 -0.00093166957 0.0012560766 -484.50934 0 1593700 -484.50934 -484.50934 -1.6850843e-08 -7.8894497e-09 5.5669378e-07 -5.9935686e-07 -484.50934 0 1593800 -484.50934 -484.50934 -1.379806e-08 3.1759067e-08 -1.8164393e-08 -5.4988854e-08 -484.50934 0 1593837 -484.50934 -484.50934 -5.3212714e-09 7.1000211e-10 -1.7341504e-09 -1.4939666e-08 -484.50934 0 Loop time of 18.6975 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.506040839 -484.509338378 -484.509338378 Force two-norm initial, final = 1.18708 1.24007e-11 Force max component initial, final = 1.07798 1.19047e-11 Final line search alpha, max atom move = 1 1.19047e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.126 | 16.126 | 16.126 | 0.0 | 86.25 Neigh | 0.72496 | 0.72496 | 0.72496 | 0.0 | 3.88 Comm | 0.48151 | 0.48151 | 0.48151 | 0.0 | 2.58 Output | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.11 Modify | 0.022828 | 0.022828 | 0.022828 | 0.0 | 0.12 Other | | 1.321 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593837 -484.65641 -484.65641 -336.82452 555.91663 84.046118 -1650.4363 -484.65641 0 1593900 -484.66114 -484.66114 -77.84239 -35.009706 -77.307842 -121.20962 -484.66114 0 1594000 -484.66137 -484.66137 -8.3826373 -32.987497 6.9506929 0.88889213 -484.66137 0 1594100 -484.66139 -484.66139 0.36074041 0.083208754 0.49993657 0.49907591 -484.66139 0 1594200 -484.66139 -484.66139 0.32410636 0.54766776 -1.4429522 1.8676035 -484.66139 0 1594300 -484.66139 -484.66139 0.13558999 0.49140268 0.14568494 -0.23031766 -484.66139 0 1594400 -484.66139 -484.66139 0.0052396531 0.010266566 -0.0013410912 0.0067934844 -484.66139 0 1594500 -484.66139 -484.66139 3.2601682e-06 1.5082912e-05 -1.4866845e-05 9.5644373e-06 -484.66139 0 1594514 -484.66139 -484.66139 3.1892463e-05 7.5588983e-05 -6.9924824e-05 9.0013228e-05 -484.66139 0 Loop time of 13.7776 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.656410741 -484.66138787 -484.66138787 Force two-norm initial, final = 1.44781 1.11849e-07 Force max component initial, final = 1.31478 7.17141e-08 Final line search alpha, max atom move = 1 7.17141e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 85.99 Neigh | 0.78038 | 0.78038 | 0.78038 | 0.0 | 5.66 Comm | 0.36337 | 0.36337 | 0.36337 | 0.0 | 2.64 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.16 Other | | 0.7638 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 106 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 : 1594514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594514 -484.83257 -484.83257 -375.74724 620.81492 125.57903 -1873.6357 -484.83257 0 1594600 -484.83916 -484.83916 -17.336138 -7.9244766 -32.364584 -11.719354 -484.83916 0 1594700 -484.83927 -484.83927 -4.1406703 -8.8349396 7.037362 -10.624433 -484.83927 0 1594800 -484.83927 -484.83927 0.10751213 -0.32685076 -0.42072137 1.0701085 -484.83927 0 1594900 -484.83927 -484.83927 0.032946628 0.052573779 0.073228367 -0.026962262 -484.83927 0 1595000 -484.83927 -484.83927 -0.0032119557 -0.0039146824 -0.0025364513 -0.0031847333 -484.83927 0 1595028 -484.83927 -484.83927 0.0094731539 0.010436121 0.0071986876 0.010784654 -484.83927 0 Loop time of 10.5329 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.832570881 -484.839272312 -484.839272312 Force two-norm initial, final = 1.64459 1.33606e-05 Force max component initial, final = 1.4922 8.59025e-06 Final line search alpha, max atom move = 1 8.59025e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9985 | 8.9985 | 8.9985 | 0.0 | 85.43 Neigh | 0.66109 | 0.66109 | 0.66109 | 0.0 | 6.28 Comm | 0.28691 | 0.28691 | 0.28691 | 0.0 | 2.72 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.01 Other | | 0.585 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1595028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595028 -485.0305 -485.0305 -425.15547 632.23491 165.91957 -2073.6209 -485.0305 0 1595100 -485.03859 -485.03859 -89.199776 -99.34895 -50.68702 -117.56336 -485.03859 0 1595200 -485.03886 -485.03886 3.7542839 7.1166824 2.5525687 1.5936006 -485.03886 0 1595300 -485.03886 -485.03886 1.3992699 -0.91406562 1.478747 3.6331283 -485.03886 0 1595400 -485.03886 -485.03886 -0.088561695 -0.13830329 -0.16666949 0.039287696 -485.03886 0 1595500 -485.03886 -485.03886 -0.022422624 -0.037828268 -0.0034123311 -0.026027273 -485.03886 0 1595600 -485.03886 -485.03886 -1.4647752e-05 -6.339234e-05 -1.6015354e-05 3.5464439e-05 -485.03886 0 1595700 -485.03886 -485.03886 -2.6794089e-07 1.7336125e-07 -1.1420181e-06 1.6483418e-07 -485.03886 0 1595800 -485.03886 -485.03886 -1.8788419e-07 -1.9249981e-07 -2.1783257e-07 -1.5332017e-07 -485.03886 0 1595900 -485.03886 -485.03886 1.5464591e-09 9.677868e-10 2.9843196e-10 3.3731584e-09 -485.03886 0 1595990 -485.03886 -485.03886 -2.2867721e-09 3.1158757e-10 -7.4073031e-09 2.3539941e-10 -485.03886 0 Loop time of 18.9883 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.030501111 -485.038863406 -485.038863406 Force two-norm initial, final = 1.80908 6.48241e-12 Force max component initial, final = 1.651 5.89616e-12 Final line search alpha, max atom move = 1 5.89616e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.329 | 16.329 | 16.329 | 0.0 | 85.99 Neigh | 0.64542 | 0.64542 | 0.64542 | 0.0 | 3.40 Comm | 0.55479 | 0.55479 | 0.55479 | 0.0 | 2.92 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.12 Other | | 1.436 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1595990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595990 -485.24458 -485.24458 -469.63257 608.23742 208.00216 -2225.1373 -485.24458 0 1596000 -485.25179 -485.25179 35.090703 601.59678 -568.15888 71.834204 -485.25179 0 1596100 -485.25432 -485.25432 17.676185 -13.492973 33.761802 32.759727 -485.25432 0 1596200 -485.25435 -485.25435 4.8284005 4.8320848 5.1965725 4.4565442 -485.25435 0 1596300 -485.25436 -485.25436 0.8108612 0.096544407 1.3689288 0.96711038 -485.25436 0 1596400 -485.25436 -485.25436 0.17225219 0.70112358 0.73048416 -0.91485117 -485.25436 0 1596500 -485.25436 -485.25436 0.011155051 0.019551219 0.021095944 -0.0071820098 -485.25436 0 1596600 -485.25436 -485.25436 0.00052016628 0.0003829692 0.0012355188 -5.7989121e-05 -485.25436 0 1596700 -485.25436 -485.25436 2.2825536e-08 -1.3563307e-06 1.7209467e-06 -2.9613943e-07 -485.25436 0 1596800 -485.25436 -485.25436 7.2450485e-08 8.4961832e-08 8.8245516e-08 4.4144108e-08 -485.25436 0 1596883 -485.25436 -485.25436 5.5729803e-09 4.9431937e-09 1.171744e-08 5.8307723e-11 -485.25436 0 Loop time of 17.9483 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.244579771 -485.25435641 -485.25435641 Force two-norm initial, final = 1.92757 1.12938e-11 Force max component initial, final = 1.77108 9.3237e-12 Final line search alpha, max atom move = 1 9.3237e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.629 | 15.629 | 15.629 | 0.0 | 87.08 Neigh | 0.85976 | 0.85976 | 0.85976 | 0.0 | 4.79 Comm | 0.39687 | 0.39687 | 0.39687 | 0.0 | 2.21 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.014222 | 0.014222 | 0.014222 | 0.0 | 0.08 Other | | 1.048 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 104 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 : 1596883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596883 -485.46774 -485.46774 -466.63955 565.15724 273.81458 -2238.8905 -485.46774 0 1596900 -485.47637 -485.47637 57.714434 9.6402272 124.64472 38.858352 -485.47637 0 1597000 -485.47809 -485.47809 10.53594 37.294916 -1.3434716 -4.3436263 -485.47809 0 1597100 -485.4781 -485.4781 -3.3964778 -3.7774055 -3.4027349 -3.0092931 -485.4781 0 1597200 -485.4781 -485.4781 -0.94985072 -0.14759742 0.35923801 -3.0611928 -485.4781 0 1597300 -485.4781 -485.4781 0.24457484 -0.71649432 -0.65357523 2.1037941 -485.4781 0 1597400 -485.4781 -485.4781 -0.0013071423 -0.035715461 0.046656471 -0.014862437 -485.4781 0 1597500 -485.4781 -485.4781 0.017486653 0.048745043 0.015647659 -0.011932742 -485.4781 0 1597600 -485.4781 -485.4781 0.003018072 0.0061981113 0.00010330273 0.002752802 -485.4781 0 1597663 -485.4781 -485.4781 5.1851144e-09 -5.6481221e-08 -7.6639614e-08 1.4867618e-07 -485.4781 0 Loop time of 15.633 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.467739326 -485.47810139 -485.47810139 Force two-norm initial, final = 1.93848 6.06109e-10 Force max component initial, final = 1.78142 1.2814e-10 Final line search alpha, max atom move = 1 1.2814e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.735 | 13.735 | 13.735 | 0.0 | 87.86 Neigh | 0.5488 | 0.5488 | 0.5488 | 0.0 | 3.51 Comm | 0.32518 | 0.32518 | 0.32518 | 0.0 | 2.08 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.01 Other | | 1.022 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 92 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 : 1597663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597663 -485.68975 -485.68975 -450.70019 453.66962 360.10428 -2165.8745 -485.68975 0 1597700 -485.69919 -485.69919 -49.331807 -90.818922 -57.519863 0.34336485 -485.69919 0 1597800 -485.69976 -485.69976 -7.7041803 -11.178375 0.82765547 -12.761821 -485.69976 0 1597900 -485.69977 -485.69977 2.3831375 2.5142758 4.8922497 -0.25711284 -485.69977 0 1598000 -485.69977 -485.69977 -0.30627771 0.53172857 -0.33155962 -1.1190021 -485.69977 0 1598100 -485.69977 -485.69977 0.030109288 0.058276937 -0.099526586 0.13157751 -485.69977 0 1598200 -485.69977 -485.69977 -0.0026271494 -0.0048679121 0.0018928552 -0.0049063914 -485.69977 0 1598300 -485.69977 -485.69977 -8.3169189e-05 -0.00013652791 -6.5027704e-06 -0.00010647689 -485.69977 0 1598400 -485.69977 -485.69977 3.6137074e-07 1.6309199e-07 3.7540092e-07 5.4561932e-07 -485.69977 0 1598500 -485.69977 -485.69977 -2.1658174e-09 -1.8628326e-09 7.6539676e-09 -1.2288587e-08 -485.69977 0 1598538 -485.69977 -485.69977 -3.3819125e-09 -1.5799289e-08 1.3607106e-08 -7.9535548e-09 -485.69977 0 Loop time of 17.4833 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.689749423 -485.699773936 -485.699773936 Force two-norm initial, final = 1.87186 1.86067e-11 Force max component initial, final = 1.72275 1.25603e-11 Final line search alpha, max atom move = 1 1.25603e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.35 | 15.35 | 15.35 | 0.0 | 87.80 Neigh | 0.75341 | 0.75341 | 0.75341 | 0.0 | 4.31 Comm | 0.39105 | 0.39105 | 0.39105 | 0.0 | 2.24 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.022331 | 0.022331 | 0.022331 | 0.0 | 0.13 Other | | 0.9656 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598538 -485.89861 -485.89861 -435.07513 277.64738 443.25013 -2026.1229 -485.89861 0 1598600 -485.90716 -485.90716 -56.154721 -11.344146 -77.057669 -80.062349 -485.90716 0 1598700 -485.90749 -485.90749 10.002038 3.5977354 22.087979 4.3203994 -485.90749 0 1598800 -485.9075 -485.9075 2.4081543 2.6832301 5.4760784 -0.9348455 -485.9075 0 1598900 -485.9075 -485.9075 -0.96924491 -0.47659182 -0.71609436 -1.7150485 -485.9075 0 1599000 -485.9075 -485.9075 -0.0053359906 0.038679153 0.032022578 -0.086709703 -485.9075 0 1599100 -485.9075 -485.9075 0.00024778796 -0.0013349257 0.0013424938 0.00073579582 -485.9075 0 1599200 -485.9075 -485.9075 1.3711177e-06 2.2251753e-05 -2.2024188e-05 3.8857881e-06 -485.9075 0 1599300 -485.9075 -485.9075 -4.8488669e-07 8.8303876e-08 6.4692261e-07 -2.1898865e-06 -485.9075 0 1599400 -485.9075 -485.9075 4.7759385e-09 1.6936121e-08 -5.3974078e-09 2.7891027e-09 -485.9075 0 1599416 -485.9075 -485.9075 1.0781171e-08 1.6985046e-08 3.8011551e-09 1.1557313e-08 -485.9075 0 Loop time of 17.6482 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.898606976 -485.907500452 -485.907500452 Force two-norm initial, final = 1.747 1.77666e-11 Force max component initial, final = 1.61111 1.34999e-11 Final line search alpha, max atom move = 1 1.34999e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.215 | 15.215 | 15.215 | 0.0 | 86.21 Neigh | 0.89796 | 0.89796 | 0.89796 | 0.0 | 5.09 Comm | 0.48177 | 0.48177 | 0.48177 | 0.0 | 2.73 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.01 Other | | 1.051 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 115 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 : 1599416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599416 -486.08223 -486.08223 -368.05882 86.269147 542.35606 -1732.8017 -486.08223 0 1599500 -486.08893 -486.08893 -16.978255 -32.932509 -65.677498 47.675242 -486.08893 0 1599600 -486.08907 -486.08907 4.9986566 8.637771 6.4977432 -0.13954434 -486.08907 0 1599700 -486.08907 -486.08907 -1.0886884 0.47410691 -0.8233568 -2.9168153 -486.08907 0 1599800 -486.08907 -486.08907 0.07782026 -0.31351952 0.67477266 -0.12779236 -486.08907 0 1599900 -486.08907 -486.08907 0.062830696 0.29960594 0.091324872 -0.20243872 -486.08907 0 1600000 -486.08907 -486.08907 0.013203383 0.045278063 -0.063269044 0.057601129 -486.08907 0 1600100 -486.08907 -486.08907 0.002900715 -0.0009951632 0.018573147 -0.0088758387 -486.08907 0 1600200 -486.08907 -486.08907 -9.4245308e-06 -4.6401623e-06 6.5562269e-07 -2.4289053e-05 -486.08907 0 1600300 -486.08907 -486.08907 -2.3526512e-09 2.7722219e-08 5.8005285e-09 -4.0580701e-08 -486.08907 0 1600400 -486.08907 -486.08907 4.3936662e-08 5.2983412e-08 1.0546442e-08 6.828013e-08 -486.08907 0 1600439 -486.08907 -486.08907 -7.8105832e-09 -5.1128927e-09 -2.8508519e-09 -1.5468005e-08 -486.08907 0 Loop time of 20.2722 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 = -486.082232698 -486.089073128 -486.089073128 Force two-norm initial, final = 1.51796 1.62847e-11 Force max component initial, final = 1.37748 1.2299e-11 Final line search alpha, max atom move = 1 1.2299e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.057 | 18.057 | 18.057 | 0.0 | 89.07 Neigh | 0.74797 | 0.74797 | 0.74797 | 0.0 | 3.69 Comm | 0.30925 | 0.30925 | 0.30925 | 0.0 | 1.53 Output | 0.020899 | 0.020899 | 0.020899 | 0.0 | 0.10 Modify | 0.022604 | 0.022604 | 0.022604 | 0.0 | 0.11 Other | | 1.115 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 107 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 : 1600439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600439 -486.22936 -486.22936 -301.83459 -170.84539 637.02992 -1371.6883 -486.22936 0 1600500 -486.23348 -486.23348 120.9209 13.250019 202.68637 146.82631 -486.23348 0 1600600 -486.23373 -486.23373 -20.308773 -17.391416 -22.12193 -21.412972 -486.23373 0 1600700 -486.23373 -486.23373 1.0536159 0.5035043 -4.478441 7.1357844 -486.23373 0 1600800 -486.23373 -486.23373 0.049726024 -0.11057232 -0.20453491 0.4642853 -486.23373 0 1600900 -486.23373 -486.23373 0.055450294 0.093608564 -0.0045848252 0.077327143 -486.23373 0 1601000 -486.23373 -486.23373 -0.070927209 -0.12019496 -0.025275384 -0.067311278 -486.23373 0 1601100 -486.23373 -486.23373 0.0010954977 0.0010709599 0.0032386852 -0.0010231521 -486.23373 0 1601200 -486.23373 -486.23373 -0.00017583917 -0.00014792527 -0.0001294158 -0.00025017645 -486.23373 0 1601220 -486.23373 -486.23373 -1.4904567e-08 -5.4018283e-07 4.0968327e-07 8.5785857e-08 -486.23373 0 Loop time of 15.7405 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.229364706 -486.233734638 -486.233734638 Force two-norm initial, final = 1.26549 5.66088e-10 Force max component initial, final = 1.09015 4.29246e-10 Final line search alpha, max atom move = 1 4.29246e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 87.38 Neigh | 0.87235 | 0.87235 | 0.87235 | 0.0 | 5.54 Comm | 0.44884 | 0.44884 | 0.44884 | 0.0 | 2.85 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0016758 | 0.0016758 | 0.0016758 | 0.0 | 0.01 Other | | 0.6624 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601220 -486.33145 -486.33145 -212.0399 -400.05134 720.49182 -956.56019 -486.33145 0 1601300 -486.33358 -486.33358 -48.585684 -27.801213 -75.087344 -42.868495 -486.33358 0 1601400 -486.33365 -486.33365 3.9118832 4.9352272 -3.0711195 9.871542 -486.33365 0 1601500 -486.33365 -486.33365 -1.4612346 -1.469337 -3.1695968 0.25522992 -486.33365 0 1601600 -486.33365 -486.33365 -0.006659275 0.038268551 0.20296318 -0.26120955 -486.33365 0 1601700 -486.33365 -486.33365 0.0010413868 0.0018153144 0.0036164879 -0.0023076421 -486.33365 0 1601800 -486.33365 -486.33365 0.00033775734 3.6548384e-05 0.00023131808 0.00074540558 -486.33365 0 1601900 -486.33365 -486.33365 2.2340524e-05 2.3719184e-05 7.6153591e-06 3.568703e-05 -486.33365 0 1601955 -486.33365 -486.33365 2.461033e-07 2.3022537e-07 2.2048511e-07 2.8759942e-07 -486.33365 0 Loop time of 14.6751 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.331449019 -486.333653623 -486.333653623 Force two-norm initial, final = 1.03614 4.6412e-10 Force max component initial, final = 0.760095 2.28562e-10 Final line search alpha, max atom move = 1 2.28562e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 86.05 Neigh | 0.63466 | 0.63466 | 0.63466 | 0.0 | 4.32 Comm | 0.44336 | 0.44336 | 0.44336 | 0.0 | 3.02 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.01 Other | | 0.9668 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1601955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601955 -486.38545 -486.38545 -88.28436 -576.53728 794.54802 -482.86382 -486.38545 0 1602000 -486.38616 -486.38616 -8.109321 -8.3810199 -8.8480898 -7.0988531 -486.38616 0 1602100 -486.38618 -486.38618 3.6892174 7.8970828 5.1906147 -2.0200452 -486.38618 0 1602200 -486.38618 -486.38618 0.2490587 -0.26735426 -0.39597928 1.4105096 -486.38618 0 1602300 -486.38618 -486.38618 0.32944665 0.10327823 0.048134972 0.83692674 -486.38618 0 1602400 -486.38618 -486.38618 0.025240292 -0.013659133 0.028063171 0.061316838 -486.38618 0 1602500 -486.38618 -486.38618 0.0057869035 0.012081339 -0.019423223 0.024702595 -486.38618 0 1602600 -486.38618 -486.38618 0.0066847971 0.0051750189 0.0058230599 0.0090563125 -486.38618 0 1602672 -486.38618 -486.38618 -0.0019358103 -0.0019766911 -0.0018942552 -0.0019364845 -486.38618 0 Loop time of 13.9999 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.385447041 -486.386178103 -486.386178103 Force two-norm initial, final = 0.88 2.7223e-06 Force max component initial, final = 0.631282 1.5708e-06 Final line search alpha, max atom move = 1 1.5708e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.832 | 12.832 | 12.832 | 0.0 | 91.66 Neigh | 0.31639 | 0.31639 | 0.31639 | 0.0 | 2.26 Comm | 0.23375 | 0.23375 | 0.23375 | 0.0 | 1.67 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 0.6159 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1602672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602672 -486.39366 -486.39366 -20.481754 -812.64838 820.3691 -69.165975 -486.39366 0 1602700 -486.39391 -486.39391 6.8010137 9.0528129 1.4659721 9.8842562 -486.39391 0 1602800 -486.39392 -486.39392 0.3650423 -0.56907354 -0.42150147 2.0857019 -486.39392 0 1602900 -486.39392 -486.39392 0.45632594 0.65621869 0.83057147 -0.11781232 -486.39392 0 1603000 -486.39392 -486.39392 0.51183624 -0.15428802 -0.75852992 2.4483267 -486.39392 0 1603100 -486.39392 -486.39392 -0.10070997 -0.25436385 0.11219773 -0.15996378 -486.39392 0 1603200 -486.39392 -486.39392 -0.02276002 -0.007846095 -0.036433253 -0.024000711 -486.39392 0 1603300 -486.39392 -486.39392 -0.00027380729 -0.00031584382 -0.00027138906 -0.000234189 -486.39392 0 1603393 -486.39392 -486.39392 -1.956969e-05 1.5321873e-05 -6.9519465e-06 -6.7078996e-05 -486.39392 0 Loop time of 13.9591 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.393662311 -486.39392029 -486.39392029 Force two-norm initial, final = 0.919754 5.71455e-08 Force max component initial, final = 0.651765 5.32931e-08 Final line search alpha, max atom move = 1 5.32931e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 91.67 Neigh | 0.21337 | 0.21337 | 0.21337 | 0.0 | 1.53 Comm | 0.31387 | 0.31387 | 0.31387 | 0.0 | 2.25 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.16 Other | | 0.6132 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1603393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603393 -486.36419 -486.36419 40.988573 -943.327 791.46513 274.8276 -486.36419 0 1603400 -486.36456 -486.36456 14.404159 -8.3887862 5.3005799 46.300682 -486.36456 0 1603500 -486.36463 -486.36463 3.7477144 5.4581462 7.4445396 -1.6595427 -486.36463 0 1603600 -486.36463 -486.36463 1.8771485 2.6853342 1.3590496 1.5870617 -486.36463 0 1603700 -486.36463 -486.36463 0.1715038 0.65592284 0.73324098 -0.87465241 -486.36463 0 1603800 -486.36463 -486.36463 -0.044904047 0.028405162 0.016672016 -0.17978932 -486.36463 0 1603877 -486.36463 -486.36463 0.028455869 0.053195049 -0.040639131 0.072811689 -486.36463 0 Loop time of 9.4768 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.364190634 -486.364627457 -486.364627457 Force two-norm initial, final = 1.00557 8.45714e-05 Force max component initial, final = 0.749444 5.78434e-05 Final line search alpha, max atom move = 1 5.78434e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3864 | 8.3864 | 8.3864 | 0.0 | 88.49 Neigh | 0.15472 | 0.15472 | 0.15472 | 0.0 | 1.63 Comm | 0.23771 | 0.23771 | 0.23771 | 0.0 | 2.51 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.6967 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603877 -486.40227 -486.40227 -58.029557 19.034528 155.78986 -348.91306 -486.40227 0 1603900 -486.40252 -486.40252 -5.0183986 14.57056 -78.516238 48.890482 -486.40252 0 1604000 -486.40256 -486.40256 5.7037724 7.4686792 5.2905026 4.3521355 -486.40256 0 1604100 -486.40256 -486.40256 -0.24107881 0.1967981 -1.6870828 0.76704823 -486.40256 0 1604200 -486.40256 -486.40256 0.0032646015 0.0014521726 0.0045054669 0.0038361649 -486.40256 0 1604300 -486.40256 -486.40256 -9.158004e-07 -9.3278612e-07 -8.9262274e-07 -9.2199233e-07 -486.40256 0 1604400 -486.40256 -486.40256 -1.8061696e-08 -8.619925e-08 1.4085553e-08 1.792861e-08 -486.40256 0 1604410 -486.40256 -486.40256 -8.743015e-08 -5.9696126e-08 -1.170818e-07 -8.5512528e-08 -486.40256 0 Loop time of 10.3957 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.402267929 -486.402560778 -486.402560778 Force two-norm initial, final = 0.319047 1.2749e-10 Force max component initial, final = 0.277207 9.30107e-11 Final line search alpha, max atom move = 1 9.30107e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.176 | 9.176 | 9.176 | 0.0 | 88.27 Neigh | 0.18784 | 0.18784 | 0.18784 | 0.0 | 1.81 Comm | 0.29901 | 0.29901 | 0.29901 | 0.0 | 2.88 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.21 Other | | 0.711 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1604410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604410 -486.35168 -486.35168 86.493248 -994.65009 783.88728 470.24255 -486.35168 0 1604500 -486.35244 -486.35244 1.8724793 -12.042106 10.322607 7.3369374 -486.35244 0 1604600 -486.35245 -486.35245 -0.078438102 -0.11776459 1.6765161 -1.7940659 -486.35245 0 1604700 -486.35245 -486.35245 0.0040210728 -0.023514816 0.019104783 0.016473251 -486.35245 0 1604800 -486.35245 -486.35245 -0.0038722889 -0.0038213016 -0.0036831114 -0.0041124539 -486.35245 0 1604900 -486.35245 -486.35245 2.223766e-06 1.9729577e-06 2.3969249e-06 2.3014154e-06 -486.35245 0 1605000 -486.35245 -486.35245 -6.6186311e-09 -2.1374757e-10 -1.0481291e-08 -9.1608547e-09 -486.35245 0 1605057 -486.35245 -486.35245 9.0141011e-09 2.5672656e-08 9.3696622e-09 -8.0000148e-09 -486.35245 0 Loop time of 12.7957 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.351683867 -486.352448608 -486.352448608 Force two-norm initial, final = 1.08122 2.3348e-11 Force max component initial, final = 0.79021 2.0405e-11 Final line search alpha, max atom move = 1 2.0405e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 89.33 Neigh | 0.41116 | 0.41116 | 0.41116 | 0.0 | 3.21 Comm | 0.2491 | 0.2491 | 0.2491 | 0.0 | 1.95 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.17 Other | | 0.6835 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1605057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605057 -486.28554 -486.28554 133.18955 -957.07642 731.74985 624.8952 -486.28554 0 1605100 -486.28657 -486.28657 32.267759 24.017891 15.450201 57.335185 -486.28657 0 1605200 -486.28663 -486.28663 -0.4899983 5.2026101 -5.7439165 -0.92868848 -486.28663 0 1605300 -486.28663 -486.28663 0.37063576 0.1928409 0.29286458 0.62620181 -486.28663 0 1605400 -486.28663 -486.28663 0.20409506 -0.12208117 0.15611839 0.57824797 -486.28663 0 1605500 -486.28663 -486.28663 0.21880378 0.34325948 0.11662422 0.19652764 -486.28663 0 1605600 -486.28663 -486.28663 0.00017054616 -0.00046415375 0.0014403778 -0.00046458557 -486.28663 0 1605700 -486.28663 -486.28663 7.4624451e-06 3.6392923e-05 7.2131312e-05 -8.61369e-05 -486.28663 0 1605796 -486.28663 -486.28663 -5.814379e-06 2.4445953e-05 2.3649945e-06 -4.4254084e-05 -486.28663 0 Loop time of 14.662 on 1 procs for 739 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 = -486.285535624 -486.286627662 -486.286627662 Force two-norm initial, final = 1.09194 4.03683e-08 Force max component initial, final = 0.760397 3.51566e-08 Final line search alpha, max atom move = 1 3.51566e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.956 | 12.956 | 12.956 | 0.0 | 88.36 Neigh | 0.61244 | 0.61244 | 0.61244 | 0.0 | 4.18 Comm | 0.32764 | 0.32764 | 0.32764 | 0.0 | 2.23 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.01 Other | | 0.7645 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1605796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605796 -486.21511 -486.21511 164.09607 -855.91175 650.58585 697.6141 -486.21511 0 1605800 -486.21587 -486.21587 59.413097 -386.8578 -38.326441 603.42353 -486.21587 0 1605900 -486.2163 -486.2163 -2.6939361 -5.8378338 2.173729 -4.4177036 -486.2163 0 1606000 -486.2163 -486.2163 -0.32251141 0.36314865 2.3170404 -3.6477233 -486.2163 0 1606100 -486.2163 -486.2163 0.7321091 0.35840578 0.19800666 1.6399149 -486.2163 0 1606200 -486.2163 -486.2163 0.004810594 0.030116255 0.0072719955 -0.022956468 -486.2163 0 1606299 -486.2163 -486.2163 0.0060061784 -0.018746167 0.023025207 0.013739495 -486.2163 0 Loop time of 10.0543 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 = -486.21511191 -486.216303186 -486.216303186 Force two-norm initial, final = 1.03496 2.66479e-05 Force max component initial, final = 0.680071 1.82922e-05 Final line search alpha, max atom move = 1 1.82922e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6876 | 8.6876 | 8.6876 | 0.0 | 86.41 Neigh | 0.36954 | 0.36954 | 0.36954 | 0.0 | 3.68 Comm | 0.31489 | 0.31489 | 0.31489 | 0.0 | 3.13 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.01 Other | | 0.6809 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1606299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606299 -486.14994 -486.14994 166.22993 -701.81681 528.15084 672.35576 -486.14994 0 1606300 -486.15012 -486.15012 -170.39745 -192.00662 -42.920783 -276.26493 -486.15012 0 1606400 -486.15095 -486.15095 -11.671521 7.8100702 -38.499937 -4.3246968 -486.15095 0 1606500 -486.15095 -486.15095 -1.1254691 -4.4087141 2.1049281 -1.0726212 -486.15095 0 1606600 -486.15095 -486.15095 0.22981838 1.0625931 -0.25469292 -0.11844499 -486.15095 0 1606700 -486.15095 -486.15095 -0.0039426103 -0.032823427 0.032093954 -0.011098358 -486.15095 0 1606800 -486.15095 -486.15095 -0.00081792269 0.005661283 0.00044735626 -0.0085624073 -486.15095 0 1606900 -486.15095 -486.15095 -0.00027903299 -0.00068883917 -6.4581869e-05 -8.3677936e-05 -486.15095 0 1607000 -486.15095 -486.15095 -1.0377843e-06 -9.4927485e-07 -1.2051281e-06 -9.5895e-07 -486.15095 0 1607100 -486.15095 -486.15095 -3.7298259e-09 -3.7553046e-09 -2.9003033e-09 -4.5338698e-09 -486.15095 0 1607188 -486.15095 -486.15095 -1.5376763e-09 7.1011577e-09 -1.2427944e-08 7.137576e-10 -486.15095 0 Loop time of 17.671 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.149942233 -486.150953641 -486.150953641 Force two-norm initial, final = 0.895743 1.17702e-11 Force max component initial, final = 0.557685 9.87478e-12 Final line search alpha, max atom move = 1 9.87478e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 87.79 Neigh | 0.64098 | 0.64098 | 0.64098 | 0.0 | 3.63 Comm | 0.33688 | 0.33688 | 0.33688 | 0.0 | 1.91 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0020351 | 0.0020351 | 0.0020351 | 0.0 | 0.01 Other | | 1.177 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607188 -486.09723 -486.09723 127.89516 -544.43148 394.84091 533.27604 -486.09723 0 1607200 -486.09776 -486.09776 -105.87315 -160.97324 -89.941193 -66.705004 -486.09776 0 1607300 -486.09787 -486.09787 -0.17956481 -0.31584526 -3.142169 2.9193198 -486.09787 0 1607400 -486.09788 -486.09788 1.2777929 1.0345006 2.5414107 0.25746751 -486.09788 0 1607500 -486.09788 -486.09788 0.36694425 0.3452735 0.41969179 0.33586747 -486.09788 0 1607600 -486.09788 -486.09788 0.14811942 0.43690332 -0.27677225 0.2842272 -486.09788 0 1607700 -486.09788 -486.09788 -0.005710039 0.00018651352 0.0096615827 -0.026978213 -486.09788 0 1607753 -486.09788 -486.09788 0.01839462 -0.0070490692 0.039961451 0.022271479 -486.09788 0 Loop time of 11.3083 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.097229394 -486.097876036 -486.097876036 Force two-norm initial, final = 0.696242 3.74628e-05 Force max component initial, final = 0.432662 3.17557e-05 Final line search alpha, max atom move = 1 3.17557e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8784 | 9.8784 | 9.8784 | 0.0 | 87.35 Neigh | 0.39758 | 0.39758 | 0.39758 | 0.0 | 3.52 Comm | 0.33243 | 0.33243 | 0.33243 | 0.0 | 2.94 Output | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.18 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.01 Other | | 0.678 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1607753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607753 -486.06184 -486.06184 74.702682 -358.64334 244.58374 338.16765 -486.06184 0 1607800 -486.06211 -486.06211 -0.70743833 -9.760979 3.5343464 4.1043177 -486.06211 0 1607900 -486.06212 -486.06212 -0.1602002 0.064325247 -0.68557295 0.1406471 -486.06212 0 1608000 -486.06212 -486.06212 0.3219 0.4479522 -0.10857231 0.6263201 -486.06212 0 1608100 -486.06212 -486.06212 -0.073578886 -0.19494609 -0.025890168 9.9595898e-05 -486.06212 0 1608200 -486.06212 -486.06212 9.8885819e-06 -0.00074506667 0.00070187455 7.2857862e-05 -486.06212 0 1608300 -486.06212 -486.06212 0.00014448351 -2.056474e-05 0.00014984552 0.00030416975 -486.06212 0 1608400 -486.06212 -486.06212 1.1092129e-08 3.9339992e-07 6.7698955e-07 -1.0371131e-06 -486.06212 0 1608473 -486.06212 -486.06212 -8.9271827e-09 -2.3907759e-07 5.7410072e-08 1.5488597e-07 -486.06212 0 Loop time of 14.0298 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.061843612 -486.062122533 -486.062122533 Force two-norm initial, final = 0.44718 2.40747e-10 Force max component initial, final = 0.285036 1.90041e-10 Final line search alpha, max atom move = 1 1.90041e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.411 | 12.411 | 12.411 | 0.0 | 88.46 Neigh | 0.25787 | 0.25787 | 0.25787 | 0.0 | 1.84 Comm | 0.43614 | 0.43614 | 0.43614 | 0.0 | 3.11 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.01 Other | | 0.9228 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1608473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608473 -486.04672 -486.04672 23.224428 -153.02905 88.721592 133.98074 -486.04672 0 1608500 -486.04677 -486.04677 2.9117372 1.3686001 3.0059505 4.3606609 -486.04677 0 1608600 -486.04677 -486.04677 0.88539257 -0.039268919 1.4927279 1.2027187 -486.04677 0 1608700 -486.04677 -486.04677 1.5206983 0.96186965 0.14904269 3.4511824 -486.04677 0 1608800 -486.04677 -486.04677 0.99429045 0.17450058 1.0825818 1.725789 -486.04677 0 1608900 -486.04677 -486.04677 0.11924079 0.40145381 0.13323641 -0.17696785 -486.04677 0 1609000 -486.04677 -486.04677 0.10421253 0.13759389 0.085016631 0.090027082 -486.04677 0 1609100 -486.04677 -486.04677 0.0072803466 -0.012806985 0.029439901 0.0052081239 -486.04677 0 1609200 -486.04677 -486.04677 0.00038908966 -4.2700882e-05 0.00091263339 0.00029733646 -486.04677 0 1609300 -486.04677 -486.04677 2.0116451e-08 -8.2496607e-08 1.114809e-07 3.1365062e-08 -486.04677 0 1609400 -486.04677 -486.04677 4.7556309e-09 1.8497577e-11 4.3450145e-09 9.9033807e-09 -486.04677 0 1609500 -486.04677 -486.04677 -6.2264892e-10 -2.0012732e-10 6.5236007e-10 -2.3201795e-09 -486.04677 0 1609529 -486.04677 -486.04677 -3.9758733e-09 3.023966e-09 -3.436284e-09 -1.1515302e-08 -486.04677 0 Loop time of 20.437 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.04672043 -486.046772601 -486.046772601 Force two-norm initial, final = 0.181074 1.00437e-11 Force max component initial, final = 0.121627 9.15212e-12 Final line search alpha, max atom move = 1 9.15212e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.34 | 18.34 | 18.34 | 0.0 | 89.74 Neigh | 0.088731 | 0.088731 | 0.088731 | 0.0 | 0.43 Comm | 0.50268 | 0.50268 | 0.50268 | 0.0 | 2.46 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.002322 | 0.002322 | 0.002322 | 0.0 | 0.01 Other | | 1.503 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609529 -486.05309 -486.05309 -10.485674 80.915007 -48.907131 -63.464899 -486.05309 0 1609600 -486.05311 -486.05311 -1.0335304 -0.35616155 -2.5284351 -0.21599466 -486.05311 0 1609700 -486.05311 -486.05311 1.0009893 -0.37829798 0.92453244 2.4567334 -486.05311 0 1609800 -486.05311 -486.05311 0.69697505 0.36962331 1.1408834 0.58041847 -486.05311 0 1609900 -486.05311 -486.05311 -0.050020036 -0.088249874 0.15323636 -0.2150466 -486.05311 0 1610000 -486.05311 -486.05311 0.014009588 0.014187312 0.020874914 0.0069665376 -486.05311 0 1610100 -486.05311 -486.05311 1.2670228e-06 -3.3062287e-05 -2.4957936e-05 6.1821292e-05 -486.05311 0 1610200 -486.05311 -486.05311 -7.3149812e-06 -7.1966659e-06 -7.3936597e-06 -7.3546182e-06 -486.05311 0 1610300 -486.05311 -486.05311 -4.4717059e-09 3.448326e-08 -3.7121656e-08 -1.0776722e-08 -486.05311 0 1610301 -486.05311 -486.05311 2.8830314e-08 2.3125187e-08 5.3035543e-09 5.8062202e-08 -486.05311 0 Loop time of 14.9789 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.053094757 -486.053111405 -486.053111405 Force two-norm initial, final = 0.0935889 5.04456e-11 Force max component initial, final = 0.0643118 4.61487e-11 Final line search alpha, max atom move = 1 4.61487e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.534 | 13.534 | 13.534 | 0.0 | 90.35 Neigh | 0.09804 | 0.09804 | 0.09804 | 0.0 | 0.65 Comm | 0.45102 | 0.45102 | 0.45102 | 0.0 | 3.01 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.01 Other | | 0.8942 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1610301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610301 -486.08044 -486.08044 -63.280056 289.47437 -212.45126 -266.86328 -486.08044 0 1610400 -486.08063 -486.08063 -0.4677525 -0.42220768 -1.2633989 0.28234912 -486.08063 0 1610500 -486.08063 -486.08063 -0.25715367 -0.4688692 -0.035643109 -0.26694868 -486.08063 0 1610600 -486.08063 -486.08063 0.07125833 0.058461454 0.081029885 0.074283649 -486.08063 0 1610700 -486.08063 -486.08063 0.0048267712 0.004627001 0.0047379014 0.0051154113 -486.08063 0 1610800 -486.08063 -486.08063 -1.4697849e-07 -8.1566677e-07 7.5160106e-08 2.9957121e-07 -486.08063 0 1610845 -486.08063 -486.08063 -3.4904059e-09 3.104081e-10 -4.6001881e-09 -6.1814377e-09 -486.08063 0 Loop time of 10.8022 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.080443096 -486.080628133 -486.080628133 Force two-norm initial, final = 0.363404 8.37982e-12 Force max component initial, final = 0.230075 4.91315e-12 Final line search alpha, max atom move = 1 4.91315e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5989 | 9.5989 | 9.5989 | 0.0 | 88.86 Neigh | 0.30529 | 0.30529 | 0.30529 | 0.0 | 2.83 Comm | 0.27231 | 0.27231 | 0.27231 | 0.0 | 2.52 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.20 Other | | 0.6039 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1610845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610845 -486.12659 -486.12659 -74.810117 513.6858 -322.80169 -415.31447 -486.12659 0 1610900 -486.12705 -486.12705 7.5370349 2.0733594 26.889479 -6.3517337 -486.12705 0 1611000 -486.12706 -486.12706 -0.6893061 -0.12481015 -1.1107736 -0.83233458 -486.12706 0 1611100 -486.12706 -486.12706 -0.058639224 -0.25721701 -0.023909956 0.10520929 -486.12706 0 1611153 -486.12706 -486.12706 0.011134658 -0.025030294 0.0076578522 0.050776417 -486.12706 0 Loop time of 6.24214 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.1265931 -486.127061126 -486.127061126 Force two-norm initial, final = 0.596651 7.57172e-05 Force max component initial, final = 0.408262 4.03581e-05 Final line search alpha, max atom move = 1 4.03581e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4477 | 5.4477 | 5.4477 | 0.0 | 87.27 Neigh | 0.25381 | 0.25381 | 0.25381 | 0.0 | 4.07 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 2.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.01 Other | | 0.4139 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1611153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611153 -486.18728 -486.18728 -142.34067 630.06735 -469.00238 -588.08697 -486.18728 0 1611200 -486.18809 -486.18809 -12.777182 -68.005006 -8.6883083 38.361768 -486.18809 0 1611300 -486.18812 -486.18812 -2.2842993 -3.8242828 -0.66608882 -2.3625264 -486.18812 0 1611400 -486.18812 -486.18812 0.037034675 -0.28698272 -0.12455237 0.52263911 -486.18812 0 1611500 -486.18812 -486.18812 0.0040644561 -0.021500222 0.0073935541 0.026300036 -486.18812 0 1611600 -486.18812 -486.18812 1.0130172e-05 1.2335172e-05 1.1292192e-05 6.7631526e-06 -486.18812 0 1611700 -486.18812 -486.18812 1.1330426e-07 1.4630911e-07 1.217986e-07 7.1805057e-08 -486.18812 0 1611800 -486.18812 -486.18812 -4.3878678e-09 -1.9809538e-08 2.1250853e-08 -1.4604919e-08 -486.18812 0 1611822 -486.18812 -486.18812 1.0453936e-09 2.6252363e-09 2.3732208e-09 -1.8622762e-09 -486.18812 0 Loop time of 13.3824 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.187275069 -486.18812452 -486.18812452 Force two-norm initial, final = 0.795691 4.01403e-12 Force max component initial, final = 0.500736 2.08571e-12 Final line search alpha, max atom move = 1 2.08571e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.717 | 11.717 | 11.717 | 0.0 | 87.55 Neigh | 0.36441 | 0.36441 | 0.36441 | 0.0 | 2.72 Comm | 0.32473 | 0.32473 | 0.32473 | 0.0 | 2.43 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.01 Other | | 0.9748 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611822 -486.25608 -486.25608 -134.6578 808.17519 -582.37287 -629.77573 -486.25608 0 1611900 -486.25714 -486.25714 0.68463102 4.6212765 -2.1137224 -0.45366104 -486.25714 0 1612000 -486.25716 -486.25716 0.19545887 0.43983421 0.16966247 -0.023120053 -486.25716 0 1612100 -486.25716 -486.25716 -0.0018017894 0.20686561 -0.088493393 -0.12377759 -486.25716 0 1612200 -486.25716 -486.25716 -0.12015333 -0.24705293 -0.24002796 0.12662092 -486.25716 0 1612274 -486.25716 -486.25716 3.8690488e-05 3.8910671e-05 2.2104973e-05 5.5055821e-05 -486.25716 0 Loop time of 9.31619 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.256083548 -486.257157988 -486.257157988 Force two-norm initial, final = 0.952919 6.40383e-08 Force max component initial, final = 0.64223 4.3755e-08 Final line search alpha, max atom move = 1 4.3755e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0001 | 8.0001 | 8.0001 | 0.0 | 85.87 Neigh | 0.46294 | 0.46294 | 0.46294 | 0.0 | 4.97 Comm | 0.26753 | 0.26753 | 0.26753 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.01 Other | | 0.5845 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1612274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612274 -486.32392 -486.32392 -172.1945 865.00645 -706.15073 -675.43922 -486.32392 0 1612300 -486.32498 -486.32498 8.3630976 20.702929 -25.484154 29.870517 -486.32498 0 1612400 -486.32508 -486.32508 -3.9103259 -5.0536668 1.4314867 -8.1087977 -486.32508 0 1612500 -486.32508 -486.32508 -0.099402514 0.010173397 -0.077786446 -0.23059449 -486.32508 0 1612600 -486.32508 -486.32508 -0.052469307 -0.041944622 -0.01637826 -0.099085039 -486.32508 0 1612700 -486.32508 -486.32508 -8.2699555e-05 7.2060726e-05 5.0578821e-05 -0.00037073821 -486.32508 0 1612800 -486.32508 -486.32508 4.8255653e-08 3.380384e-08 3.2325256e-08 7.8637863e-08 -486.32508 0 1612854 -486.32508 -486.32508 -2.594193e-08 -2.5648372e-08 -3.0617047e-08 -2.156037e-08 -486.32508 0 Loop time of 11.7133 on 1 procs for 580 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 = -486.3239198 -486.325080383 -486.325080383 Force two-norm initial, final = 1.05166 4.2607e-11 Force max component initial, final = 0.687339 2.43326e-11 Final line search alpha, max atom move = 1 2.43326e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 86.50 Neigh | 0.43699 | 0.43699 | 0.43699 | 0.0 | 3.73 Comm | 0.39959 | 0.39959 | 0.39959 | 0.0 | 3.41 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.01 Other | | 0.7427 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1612854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612854 -486.3805 -486.3805 -103.20781 964.49667 -753.34618 -520.77393 -486.3805 0 1612900 -486.38134 -486.38134 4.519626 -7.4390208 41.808978 -20.811079 -486.38134 0 1613000 -486.38137 -486.38137 0.891227 1.1879079 0.96625968 0.51951338 -486.38137 0 1613100 -486.38137 -486.38137 1.2654515 3.4516388 1.2882456 -0.94352985 -486.38137 0 1613200 -486.38137 -486.38137 0.70438508 0.63873742 0.55715537 0.91726245 -486.38137 0 1613300 -486.38137 -486.38137 -0.071542795 0.55920232 0.0065510224 -0.78038173 -486.38137 0 1613400 -486.38137 -486.38137 0.063351623 0.044708019 0.14231307 0.0030337823 -486.38137 0 1613500 -486.38137 -486.38137 0.15432699 0.12647958 0.17580755 0.16069385 -486.38137 0 1613600 -486.38137 -486.38137 0.027524377 0.10844571 0.022782285 -0.048654861 -486.38137 0 1613700 -486.38137 -486.38137 -1.7819498e-06 9.068376e-06 4.969672e-06 -1.9383897e-05 -486.38137 0 1613730 -486.38137 -486.38137 -2.382728e-08 -2.3678203e-07 -1.0365197e-07 2.6895216e-07 -486.38137 0 Loop time of 17.4715 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.380495064 -486.381373217 -486.381373217 Force two-norm initial, final = 1.06648 3.03438e-09 Force max component initial, final = 0.766321 5.60696e-10 Final line search alpha, max atom move = 1 5.60696e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 88.43 Neigh | 0.46287 | 0.46287 | 0.46287 | 0.0 | 2.65 Comm | 0.52544 | 0.52544 | 0.52544 | 0.0 | 3.01 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.01 Other | | 1.031 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1613730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613730 -486.41398 -486.41398 -75.935396 932.00017 -832.46328 -327.34309 -486.41398 0 1613800 -486.41448 -486.41448 -0.51817198 8.7085358 -16.882043 6.6189913 -486.41448 0 1613900 -486.41449 -486.41449 -2.9851063 -2.771753 -5.1641632 -1.0194028 -486.41449 0 1614000 -486.41449 -486.41449 0.94972405 0.7182026 0.89781083 1.2331587 -486.41449 0 1614100 -486.41449 -486.41449 -0.0035385847 -0.0030056934 -0.004550941 -0.0030591197 -486.41449 0 1614200 -486.41449 -486.41449 -1.7921159e-07 1.903538e-05 -1.7097709e-05 -2.4753055e-06 -486.41449 0 1614300 -486.41449 -486.41449 -5.8219401e-08 -1.1776974e-07 -7.775261e-08 2.0864148e-08 -486.41449 0 1614336 -486.41449 -486.41449 4.9328017e-08 -1.8002813e-07 7.6871558e-08 2.5114063e-07 -486.41449 0 Loop time of 12.0768 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.413983623 -486.414487486 -486.414487486 Force two-norm initial, final = 1.03005 2.55062e-10 Force max component initial, final = 0.740454 1.99536e-10 Final line search alpha, max atom move = 1 1.99536e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 86.43 Neigh | 0.36991 | 0.36991 | 0.36991 | 0.0 | 3.06 Comm | 0.40005 | 0.40005 | 0.40005 | 0.0 | 3.31 Output | 0.020726 | 0.020726 | 0.020726 | 0.0 | 0.17 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.01 Other | | 0.847 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1614336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614336 -486.41268 -486.41268 4.0734869 858.92332 -862.41371 15.710853 -486.41268 0 1614400 -486.41295 -486.41295 0.52136679 -0.36236231 -0.6512618 2.5777245 -486.41295 0 1614500 -486.41295 -486.41295 -0.23417716 1.0773054 0.34208602 -2.1219229 -486.41295 0 1614600 -486.41295 -486.41295 -0.19284099 0.14803353 -0.11533549 -0.61122099 -486.41295 0 1614700 -486.41295 -486.41295 0.012783399 0.00041733589 -0.035956622 0.073889483 -486.41295 0 1614800 -486.41295 -486.41295 0.12188947 0.1444364 0.046758601 0.17447341 -486.41295 0 1614900 -486.41295 -486.41295 0.00052268206 0.00041160593 0.00075200165 0.00040443859 -486.41295 0 1615000 -486.41295 -486.41295 6.0860839e-07 5.5506463e-07 2.2714123e-06 -1.0006518e-06 -486.41295 0 1615100 -486.41295 -486.41295 1.5039523e-08 -7.429712e-09 4.3218199e-08 9.3300828e-09 -486.41295 0 1615173 -486.41295 -486.41295 -5.8967332e-09 -6.6122296e-09 -1.1583651e-08 5.0568132e-10 -486.41295 0 Loop time of 16.2387 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.412682113 -486.412952323 -486.412952323 Force two-norm initial, final = 0.96751 1.19385e-11 Force max component initial, final = 0.685141 9.20588e-12 Final line search alpha, max atom move = 1 9.20588e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 90.91 Neigh | 0.087042 | 0.087042 | 0.087042 | 0.0 | 0.54 Comm | 0.41847 | 0.41847 | 0.41847 | 0.0 | 2.58 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.01 Other | | 0.9686 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1615173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615173 -486.36749 -486.36749 98.494613 691.96699 -842.95582 446.47267 -486.36749 0 1615200 -486.36809 -486.36809 -7.7559473 -6.4352646 -8.9338405 -7.8987368 -486.36809 0 1615300 -486.36814 -486.36814 2.4311372 2.8451927 -2.0312161 6.4794351 -486.36814 0 1615400 -486.36814 -486.36814 -0.61026128 1.1924551 -2.0969741 -0.92626484 -486.36814 0 1615500 -486.36814 -486.36814 -0.17524059 0.4427777 -0.081848769 -0.88665069 -486.36814 0 1615600 -486.36814 -486.36814 -0.049350097 -0.040433243 0.00081169639 -0.10842875 -486.36814 0 1615700 -486.36814 -486.36814 0.039721846 0.03161546 0.060447642 0.027102437 -486.36814 0 1615800 -486.36814 -486.36814 -8.8770565e-05 -0.0014854058 -0.0042691296 0.0054882237 -486.36814 0 1615900 -486.36814 -486.36814 2.0460732e-05 -0.0021526234 0.002086739 0.00012726668 -486.36814 0 1616000 -486.36814 -486.36814 1.7198719e-07 2.6189799e-08 3.1759243e-07 1.7217935e-07 -486.36814 0 1616100 -486.36814 -486.36814 8.8360257e-09 2.2372117e-09 4.1649063e-09 2.0105959e-08 -486.36814 0 1616175 -486.36814 -486.36814 -3.8151605e-09 -7.4488664e-09 2.2385117e-09 -6.2351267e-09 -486.36814 0 Loop time of 19.6344 on 1 procs for 1002 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.36748732 -486.368142463 -486.368142463 Force two-norm initial, final = 0.944262 8.62442e-12 Force max component initial, final = 0.669684 5.91642e-12 Final line search alpha, max atom move = 1 5.91642e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.567 | 17.567 | 17.567 | 0.0 | 89.47 Neigh | 0.21308 | 0.21308 | 0.21308 | 0.0 | 1.09 Comm | 0.52487 | 0.52487 | 0.52487 | 0.0 | 2.67 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.01 Other | | 1.327 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1616175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616175 -486.27413 -486.27413 214.57058 490.88358 -780.97524 933.8034 -486.27413 0 1616200 -486.27596 -486.27596 -50.92038 35.0459 -183.00909 -4.7979451 -486.27596 0 1616300 -486.27615 -486.27615 7.6850572 22.069023 6.969529 -5.98338 -486.27615 0 1616400 -486.27615 -486.27615 3.8693626 3.9926593 6.3082467 1.3071817 -486.27615 0 1616500 -486.27615 -486.27615 0.68411123 0.27857774 3.302432 -1.5286761 -486.27615 0 1616600 -486.27615 -486.27615 -0.020588815 0.32820354 -0.43491912 0.044949128 -486.27615 0 1616700 -486.27615 -486.27615 -0.016926519 -0.01197101 -0.048310349 0.0095018032 -486.27615 0 1616800 -486.27615 -486.27615 -5.940648e-06 9.3182158e-05 -9.2193139e-06 -0.00010178479 -486.27615 0 1616900 -486.27615 -486.27615 1.0129073e-07 -2.489361e-07 5.7412472e-07 -2.1316414e-08 -486.27615 0 1617000 -486.27615 -486.27615 -1.3469326e-08 -3.2552015e-08 -7.5681886e-09 -2.8777572e-10 -486.27615 0 1617100 -486.27615 -486.27615 -1.8453403e-09 -7.4398383e-10 -1.9108697e-09 -2.8811675e-09 -486.27615 0 Loop time of 18.151 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.274130299 -486.276150274 -486.276150274 Force two-norm initial, final = 1.07221 3.75902e-12 Force max component initial, final = 0.741896 2.28876e-12 Final line search alpha, max atom move = 1 2.28876e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.236 | 16.236 | 16.236 | 0.0 | 89.45 Neigh | 0.25967 | 0.25967 | 0.25967 | 0.0 | 1.43 Comm | 0.46964 | 0.46964 | 0.46964 | 0.0 | 2.59 Output | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.12 Modify | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.01 Other | | 1.163 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1617100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617100 -486.13433 -486.13433 317.22411 277.78028 -711.91775 1385.8098 -486.13433 0 1617200 -486.13851 -486.13851 -12.479502 -45.900754 -35.889746 44.351995 -486.13851 0 1617300 -486.13853 -486.13853 -4.1805671 -1.2473801 -3.492602 -7.8017192 -486.13853 0 1617400 -486.13853 -486.13853 -1.5190864 -3.8246099 -0.065990571 -0.66665874 -486.13853 0 1617500 -486.13853 -486.13853 -1.2382647 -2.6361465 -1.5064205 0.427773 -486.13853 0 1617600 -486.13853 -486.13853 -0.16276241 0.16251461 0.048300529 -0.69910237 -486.13853 0 1617700 -486.13853 -486.13853 -0.035601011 -0.070036445 -0.04909159 0.012325001 -486.13853 0 1617800 -486.13853 -486.13853 -0.01144552 -0.049607695 0.010901371 0.0043697629 -486.13853 0 1617900 -486.13853 -486.13853 -0.00019563679 -0.00011824377 -0.00027396463 -0.00019470198 -486.13853 0 1618000 -486.13853 -486.13853 -1.6050112e-06 -4.5924401e-07 -2.0343945e-06 -2.321395e-06 -486.13853 0 1618030 -486.13853 -486.13853 -8.3445816e-08 -1.5055933e-07 -3.9783078e-07 2.9805266e-07 -486.13853 0 Loop time of 18.5948 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.13433069 -486.138528962 -486.138528962 Force two-norm initial, final = 1.31236 4.15513e-10 Force max component initial, final = 1.10115 3.16242e-10 Final line search alpha, max atom move = 1 3.16242e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.531 | 16.531 | 16.531 | 0.0 | 88.90 Neigh | 0.52753 | 0.52753 | 0.52753 | 0.0 | 2.84 Comm | 0.38038 | 0.38038 | 0.38038 | 0.0 | 2.05 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.01 Other | | 1.153 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1618030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618030 -485.95498 -485.95498 408.94892 33.31175 -628.02734 1821.5623 -485.95498 0 1618100 -485.96176 -485.96176 21.532666 71.892854 -49.281018 41.986162 -485.96176 0 1618200 -485.96187 -485.96187 -0.28494137 -0.98121827 -3.4204791 3.5468733 -485.96187 0 1618300 -485.96187 -485.96187 -10.56116 -15.425586 -4.893665 -11.364228 -485.96187 0 1618400 -485.96187 -485.96187 0.081584929 0.12831254 0.11066917 0.0057730746 -485.96187 0 1618500 -485.96187 -485.96187 0.002090376 0.0032941313 0.0016269421 0.0013500546 -485.96187 0 1618600 -485.96187 -485.96187 3.6229932e-06 -1.65882e-06 -9.1207571e-06 2.1648557e-05 -485.96187 0 1618700 -485.96187 -485.96187 2.2778709e-06 4.7933242e-07 1.4034702e-06 4.95081e-06 -485.96187 0 1618797 -485.96187 -485.96187 -6.0895062e-08 2.3837183e-08 -1.2998848e-07 -7.6533887e-08 -485.96187 0 Loop time of 15.5123 on 1 procs for 767 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 = -485.954980335 -485.961872833 -485.961872833 Force two-norm initial, final = 1.60734 1.28394e-10 Force max component initial, final = 1.44764 1.03347e-10 Final line search alpha, max atom move = 1 1.03347e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 83.90 Neigh | 0.95069 | 0.95069 | 0.95069 | 0.0 | 6.13 Comm | 0.56518 | 0.56518 | 0.56518 | 0.0 | 3.64 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.9801 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1618797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618797 -485.74743 -485.74743 463.36138 -215.70344 -530.68947 2136.4771 -485.74743 0 1618800 -485.75259 -485.75259 -699.50615 -2227.0414 -952.77641 1081.2994 -485.75259 0 1618900 -485.7567 -485.7567 -8.1663084 -4.9727782 -9.434564 -10.091583 -485.7567 0 1619000 -485.75673 -485.75673 2.2246175 2.0308187 3.6837712 0.95926277 -485.75673 0 1619100 -485.75673 -485.75673 0.051766823 0.24965317 0.15328726 -0.24763997 -485.75673 0 1619200 -485.75673 -485.75673 -0.0022282233 0.03139448 -0.089583481 0.051504331 -485.75673 0 1619300 -485.75673 -485.75673 1.265439e-06 1.3540549e-05 -3.5057037e-06 -6.2385279e-06 -485.75673 0 1619400 -485.75673 -485.75673 6.8834642e-09 2.507299e-09 6.8567399e-09 1.1286354e-08 -485.75673 0 1619500 -485.75673 -485.75673 -2.0880647e-09 -8.3295332e-08 5.0984017e-08 2.6047121e-08 -485.75673 0 1619600 -485.75673 -485.75673 -6.7368938e-09 -1.1866177e-08 -2.501894e-09 -5.8426099e-09 -485.75673 0 1619612 -485.75673 -485.75673 -5.4475821e-10 -1.5971819e-09 -2.1908387e-09 2.1537459e-09 -485.75673 0 Loop time of 16.3131 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.747434201 -485.756731374 -485.756731374 Force two-norm initial, final = 1.84921 3.74015e-12 Force max component initial, final = 1.69831 1.74218e-12 Final line search alpha, max atom move = 1 1.74218e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.36 | 14.36 | 14.36 | 0.0 | 88.02 Neigh | 0.53499 | 0.53499 | 0.53499 | 0.0 | 3.28 Comm | 0.44039 | 0.44039 | 0.44039 | 0.0 | 2.70 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 0.9761 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1619612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619612 -485.52424 -485.52424 488.58746 -443.88262 -434.81301 2344.458 -485.52424 0 1619700 -485.53502 -485.53502 45.291962 74.405877 57.799043 3.6709654 -485.53502 0 1619800 -485.53505 -485.53505 1.7169325 1.4843747 1.5417229 2.1246999 -485.53505 0 1619900 -485.53505 -485.53505 1.1662021 -0.55327387 1.4741181 2.5777621 -485.53505 0 1620000 -485.53506 -485.53506 0.76374293 2.8063552 0.15361502 -0.66874147 -485.53506 0 1620100 -485.53506 -485.53506 -0.066876832 -0.087576491 -0.078448236 -0.03460577 -485.53506 0 1620200 -485.53506 -485.53506 -0.0013727406 -0.0012457416 -0.0023112198 -0.00056126039 -485.53506 0 1620300 -485.53506 -485.53506 -0.00016963582 -0.00046220239 -0.00043556874 0.00038886366 -485.53506 0 1620400 -485.53506 -485.53506 -3.4405653e-08 5.5143123e-08 -2.4649427e-08 -1.3371065e-07 -485.53506 0 1620461 -485.53506 -485.53506 -5.6510798e-09 1.3877575e-08 -9.9793544e-09 -2.085146e-08 -485.53506 0 Loop time of 16.9914 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.524241094 -485.535055439 -485.535055439 Force two-norm initial, final = 2.02705 2.19174e-11 Force max component initial, final = 1.86415 1.65756e-11 Final line search alpha, max atom move = 1 1.65756e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.027 | 15.027 | 15.027 | 0.0 | 88.44 Neigh | 0.61164 | 0.61164 | 0.61164 | 0.0 | 3.60 Comm | 0.34576 | 0.34576 | 0.34576 | 0.0 | 2.03 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.01 Other | | 1.004 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1620461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620461 -485.29738 -485.29738 512.07759 -559.12535 -348.52058 2443.8787 -485.29738 0 1620500 -485.30823 -485.30823 5.1712175 53.402648 -59.689842 21.800847 -485.30823 0 1620600 -485.30869 -485.30869 0.4446085 -2.4487307 1.4817785 2.3007777 -485.30869 0 1620700 -485.30869 -485.30869 -0.82631492 -2.1032617 2.9460094 -3.3216924 -485.30869 0 1620800 -485.30869 -485.30869 0.019442265 -0.23114659 -0.21479998 0.50427336 -485.30869 0 1620900 -485.30869 -485.30869 0.080436836 0.048069628 0.15948622 0.033754663 -485.30869 0 1621000 -485.30869 -485.30869 -0.0052155017 -0.0026638791 0.0021619899 -0.015144616 -485.30869 0 1621090 -485.30869 -485.30869 0.0031281691 0.0017156168 0.0059945824 0.0016743082 -485.30869 0 Loop time of 12.7743 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.297382642 -485.308693443 -485.308693443 Force two-norm initial, final = 2.11352 5.35879e-06 Force max component initial, final = 1.9438 4.76946e-06 Final line search alpha, max atom move = 1 4.76946e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 86.10 Neigh | 0.71353 | 0.71353 | 0.71353 | 0.0 | 5.59 Comm | 0.43365 | 0.43365 | 0.43365 | 0.0 | 3.39 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.021779 | 0.021779 | 0.021779 | 0.0 | 0.17 Other | | 0.6063 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1621090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621090 -485.07715 -485.07715 495.6861 -663.96469 -272.97744 2424.0004 -485.07715 0 1621100 -485.08569 -485.08569 95.860332 94.644322 45.86344 147.07324 -485.08569 0 1621200 -485.08791 -485.08791 1.4834485 2.5481299 3.2510022 -1.3487868 -485.08791 0 1621300 -485.08795 -485.08795 -6.622983 -4.6340434 -9.8763081 -5.3585973 -485.08795 0 1621400 -485.08795 -485.08795 0.52599061 1.1213246 0.88982337 -0.4331761 -485.08795 0 1621500 -485.08795 -485.08795 -0.014362999 0.00080049307 -0.036285644 -0.0076038454 -485.08795 0 1621600 -485.08795 -485.08795 -2.7404131e-05 -5.8364484e-05 -6.1205753e-07 -2.3235853e-05 -485.08795 0 Loop time of 10.6353 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.077145739 -485.087952224 -485.087952224 Force two-norm initial, final = 2.10807 5.0243e-08 Force max component initial, final = 1.92862 4.64635e-08 Final line search alpha, max atom move = 1 4.64635e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7825 | 8.7825 | 8.7825 | 0.0 | 82.58 Neigh | 0.87362 | 0.87362 | 0.87362 | 0.0 | 8.21 Comm | 0.34078 | 0.34078 | 0.34078 | 0.0 | 3.20 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.16 Other | | 0.6208 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 99 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 : 1621600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621600 -484.87147 -484.87147 468.39665 -686.87227 -212.98575 2305.0479 -484.87147 0 1621700 -484.88094 -484.88094 -13.751396 -33.545939 3.9933205 -11.70157 -484.88094 0 1621800 -484.88099 -484.88099 -3.3480104 -1.898754 -3.0102296 -5.1350476 -484.88099 0 1621900 -484.88099 -484.88099 -2.0149313 -2.4957955 -0.29256266 -3.2564357 -484.88099 0 1622000 -484.88099 -484.88099 -1.3995979 -7.6740786 -1.9706846 5.4459695 -484.88099 0 1622100 -484.88099 -484.88099 0.056569244 0.39739389 0.069727626 -0.29741378 -484.88099 0 1622135 -484.88099 -484.88099 -0.097963216 -0.18663354 -0.061718356 -0.045537747 -484.88099 0 Loop time of 11.0887 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.871466172 -484.880988196 -484.880988196 Force two-norm initial, final = 2.01134 0.00016083 Force max component initial, final = 1.83459 0.000148623 Final line search alpha, max atom move = 1 0.000148623 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2018 | 9.2018 | 9.2018 | 0.0 | 82.98 Neigh | 0.76508 | 0.76508 | 0.76508 | 0.0 | 6.90 Comm | 0.39608 | 0.39608 | 0.39608 | 0.0 | 3.57 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.7243 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 93 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 : 1622135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622135 -484.68629 -484.68629 425.79628 -666.29239 -160.69275 2104.374 -484.68629 0 1622200 -484.69389 -484.69389 137.21007 11.376558 264.85092 135.40274 -484.69389 0 1622300 -484.69407 -484.69407 0.56719458 0.52761038 2.8314834 -1.65751 -484.69407 0 1622400 -484.69407 -484.69407 -0.81109573 -0.24904723 -0.77778067 -1.4064593 -484.69407 0 1622500 -484.69407 -484.69407 0.36119475 1.1221401 -1.3009922 1.2624362 -484.69407 0 1622600 -484.69407 -484.69407 0.033110253 0.045989667 0.052209852 0.0011312396 -484.69407 0 1622700 -484.69407 -484.69407 7.2045756e-05 0.001153681 -0.0002459317 -0.00069161205 -484.69407 0 1622800 -484.69407 -484.69407 -2.2686975e-05 -1.0368611e-05 -2.0004765e-05 -3.7687549e-05 -484.69407 0 1622900 -484.69407 -484.69407 -8.9537862e-09 2.5836134e-07 4.0660805e-07 -6.9183075e-07 -484.69407 0 1623000 -484.69407 -484.69407 -2.8313293e-09 9.5543132e-10 -2.9111592e-08 1.9662173e-08 -484.69407 0 1623100 -484.69407 -484.69407 -4.3524636e-09 -7.2355841e-09 -3.1146156e-09 -2.707191e-09 -484.69407 0 1623129 -484.69407 -484.69407 1.4554461e-08 1.5224586e-08 6.1399011e-09 2.2298895e-08 -484.69407 0 Loop time of 19.8186 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.686290607 -484.694067636 -484.694067636 Force two-norm initial, final = 1.84183 2.22888e-11 Force max component initial, final = 1.67541 1.77509e-11 Final line search alpha, max atom move = 1 1.77509e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.484 | 17.484 | 17.484 | 0.0 | 88.22 Neigh | 0.43886 | 0.43886 | 0.43886 | 0.0 | 2.21 Comm | 0.39474 | 0.39474 | 0.39474 | 0.0 | 1.99 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.01 Other | | 1.498 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1623129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623129 -484.52617 -484.52617 370.82828 -621.78608 -110.38335 1844.6543 -484.52617 0 1623200 -484.5319 -484.5319 -81.779822 43.944341 -122.45809 -166.82572 -484.5319 0 1623300 -484.53204 -484.53204 1.59339 -1.5275319 2.7955553 3.5121464 -484.53204 0 1623400 -484.53204 -484.53204 0.35210134 -0.66487273 0.5634049 1.1577719 -484.53204 0 1623500 -484.53204 -484.53204 0.10535076 0.34680711 -0.69475698 0.66400214 -484.53204 0 1623600 -484.53204 -484.53204 0.00096477133 0.0048068996 0.0099330508 -0.011845636 -484.53204 0 1623700 -484.53204 -484.53204 0.00016359115 0.00016443617 6.9693415e-05 0.00025664387 -484.53204 0 1623800 -484.53204 -484.53204 1.9391516e-06 -9.7377763e-06 9.1639098e-06 6.3913211e-06 -484.53204 0 1623900 -484.53204 -484.53204 -4.7161177e-08 -2.4293613e-07 1.5217364e-07 -5.0721036e-08 -484.53204 0 1623918 -484.53204 -484.53204 7.0997999e-08 1.6740062e-07 9.6609608e-08 -5.1016233e-08 -484.53204 0 Loop time of 15.5421 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.526169669 -484.53203888 -484.53203888 Force two-norm initial, final = 1.62078 1.60403e-10 Force max component initial, final = 1.46907 1.33376e-10 Final line search alpha, max atom move = 1 1.33376e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.958 | 13.958 | 13.958 | 0.0 | 89.81 Neigh | 0.30077 | 0.30077 | 0.30077 | 0.0 | 1.94 Comm | 0.39139 | 0.39139 | 0.39139 | 0.0 | 2.52 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.01 Other | | 0.8901 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1623918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623918 -484.3943 -484.3943 310.70695 -525.5778 -76.031784 1533.7304 -484.3943 0 1624000 -484.39828 -484.39828 -14.099095 -69.922772 29.951116 -2.32563 -484.39828 0 1624100 -484.39832 -484.39832 0.78495472 1.6670704 0.66835689 0.019436907 -484.39832 0 1624200 -484.39832 -484.39832 -0.20667791 -1.3283719 0.87065309 -0.16231491 -484.39832 0 1624300 -484.39832 -484.39832 0.013106851 0.0044024305 0.034500556 0.00041756802 -484.39832 0 1624400 -484.39832 -484.39832 2.4855446e-06 2.493402e-05 -1.483343e-05 -2.6439558e-06 -484.39832 0 1624497 -484.39832 -484.39832 -8.4791102e-07 -8.8303585e-07 -9.1870074e-07 -7.4199646e-07 -484.39832 0 Loop time of 11.6581 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.3943024 -484.398320393 -484.398320393 Force two-norm initial, final = 1.34855 1.58577e-09 Force max component initial, final = 1.22178 7.31964e-10 Final line search alpha, max atom move = 1 7.31964e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.115 | 10.115 | 10.115 | 0.0 | 86.76 Neigh | 0.5574 | 0.5574 | 0.5574 | 0.0 | 4.78 Comm | 0.27033 | 0.27033 | 0.27033 | 0.0 | 2.32 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.7142 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1624497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624497 -484.29269 -484.29269 236.82625 -416.21526 -63.555499 1190.2495 -484.29269 0 1624500 -484.29371 -484.29371 -355.30237 259.68247 -1541.2037 215.61416 -484.29371 0 1624600 -484.2951 -484.2951 22.271398 15.911655 21.025002 29.877538 -484.2951 0 1624700 -484.29511 -484.29511 -2.1870962 -3.0698201 -0.85921078 -2.6322575 -484.29511 0 1624800 -484.29511 -484.29511 -0.13713125 -0.040866969 -0.20559463 -0.16493214 -484.29511 0 1624900 -484.29511 -484.29511 -0.0019225628 -0.0017645023 -0.0027317624 -0.0012714238 -484.29511 0 1625000 -484.29511 -484.29511 -7.5786559e-07 -1.0804925e-05 1.6843905e-05 -8.3125771e-06 -484.29511 0 1625100 -484.29511 -484.29511 -5.1276681e-09 -2.3994828e-09 -1.81895e-08 5.2059785e-09 -484.29511 0 1625149 -484.29511 -484.29511 9.6561596e-10 2.9588605e-08 -8.2949297e-09 -1.8396828e-08 -484.29511 0 Loop time of 12.9806 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.292690038 -484.295108908 -484.295108908 Force two-norm initial, final = 1.04828 2.89586e-11 Force max component initial, final = 0.948375 2.35826e-11 Final line search alpha, max atom move = 1 2.35826e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.582 | 11.582 | 11.582 | 0.0 | 89.23 Neigh | 0.49066 | 0.49066 | 0.49066 | 0.0 | 3.78 Comm | 0.2958 | 0.2958 | 0.2958 | 0.0 | 2.28 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.01 Other | | 0.6104 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1625149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625149 -484.22279 -484.22279 175.00247 -275.34616 -38.715747 839.06931 -484.22279 0 1625200 -484.22392 -484.22392 -6.5509697 2.3961737 -24.233618 2.184535 -484.22392 0 1625300 -484.22395 -484.22395 0.56337694 3.7136669 -3.7475093 1.7239732 -484.22395 0 1625400 -484.22396 -484.22396 0.087228256 0.1870265 0.10175822 -0.027099955 -484.22396 0 1625500 -484.22396 -484.22396 0.025474026 0.030078802 0.020625556 0.025717719 -484.22396 0 1625600 -484.22396 -484.22396 0.00037762692 0.00050637561 0.00034300775 0.00028349739 -484.22396 0 1625700 -484.22396 -484.22396 1.0965492e-07 2.7990852e-07 2.1529272e-07 -1.6623649e-07 -484.22396 0 1625800 -484.22396 -484.22396 2.353017e-08 1.1919906e-08 4.0831395e-08 1.7839209e-08 -484.22396 0 1625897 -484.22396 -484.22396 -2.0460066e-08 -4.7405264e-08 -1.2049599e-08 -1.9253343e-09 -484.22396 0 Loop time of 14.715 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.222785859 -484.223955339 -484.223955339 Force two-norm initial, final = 0.733461 4.10349e-11 Force max component initial, final = 0.668681 3.77863e-11 Final line search alpha, max atom move = 1 3.77863e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 88.37 Neigh | 0.4154 | 0.4154 | 0.4154 | 0.0 | 2.82 Comm | 0.29846 | 0.29846 | 0.29846 | 0.0 | 2.03 Output | 0.016682 | 0.016682 | 0.016682 | 0.0 | 0.11 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.9794 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1625897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625897 -484.18518 -484.18518 103.88078 -138.71049 -19.591005 469.94385 -484.18518 0 1625900 -484.18533 -484.18533 -87.013374 42.944821 -553.32422 249.33928 -484.18533 0 1626000 -484.18556 -484.18556 -1.1694726 1.9931335 1.1808143 -6.6823656 -484.18556 0 1626100 -484.18556 -484.18556 0.14089307 -0.16712449 0.55732661 0.03247709 -484.18556 0 1626200 -484.18556 -484.18556 0.010638689 -0.01946429 -3.3480752e-05 0.051413838 -484.18556 0 1626251 -484.18556 -484.18556 -5.5040061e-05 -2.4197274e-05 5.1069306e-06 -0.00014602984 -484.18556 0 Loop time of 6.99445 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.185184121 -484.185558662 -484.185558662 Force two-norm initial, final = 0.406706 3.5819e-06 Force max component initial, final = 0.374562 9.37259e-07 Final line search alpha, max atom move = 1 9.37259e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1469 | 6.1469 | 6.1469 | 0.0 | 87.88 Neigh | 0.13386 | 0.13386 | 0.13386 | 0.0 | 1.91 Comm | 0.17018 | 0.17018 | 0.17018 | 0.0 | 2.43 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.5425 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1626251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626251 -484.18031 -484.18031 11.80922 -20.280537 -4.0000613 59.708259 -484.18031 0 1626300 -484.18034 -484.18034 0.054095407 0.27765142 -0.35382581 0.23846062 -484.18034 0 1626400 -484.18034 -484.18034 2.4072662 4.1024709 1.7948163 1.3245115 -484.18034 0 1626500 -484.18034 -484.18034 0.14117433 -0.053210174 -0.47428585 0.95101901 -484.18034 0 1626600 -484.18034 -484.18034 0.3739964 -0.90035477 1.56721 0.45513393 -484.18034 0 1626700 -484.18034 -484.18034 0.068863723 0.048618432 0.14296085 0.015011892 -484.18034 0 1626800 -484.18034 -484.18034 0.063374857 0.097224348 0.056139512 0.036760711 -484.18034 0 1626900 -484.18034 -484.18034 0.0024103761 0.0041172312 0.014423264 -0.011309367 -484.18034 0 1627000 -484.18034 -484.18034 0.0030172095 0.0030000106 0.0029492836 0.0031023342 -484.18034 0 1627100 -484.18034 -484.18034 4.1812532e-07 -3.0001729e-07 1.1562096e-06 3.9818368e-07 -484.18034 0 1627200 -484.18034 -484.18034 5.5228914e-09 3.0889927e-08 -2.1624117e-08 7.3028641e-09 -484.18034 0 1627219 -484.18034 -484.18034 4.2097192e-10 5.2455892e-09 1.3463394e-08 -1.7446068e-08 -484.18034 0 Loop time of 18.5174 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.180313254 -484.180338438 -484.180338438 Force two-norm initial, final = 0.0586618 2.3743e-11 Force max component initial, final = 0.0475935 1.39062e-11 Final line search alpha, max atom move = 1 1.39062e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.744 | 16.744 | 16.744 | 0.0 | 90.42 Neigh | 0.057205 | 0.057205 | 0.057205 | 0.0 | 0.31 Comm | 0.5408 | 0.5408 | 0.5408 | 0.0 | 2.92 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.01 Other | | 1.173 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1627219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627219 -484.20799 -484.20799 -74.677011 108.43389 4.8963782 -337.3613 -484.20799 0 1627300 -484.20819 -484.20819 -1.7004778 -18.740438 13.324303 0.31470188 -484.20819 0 1627400 -484.20819 -484.20819 0.67508656 5.0642772 -0.90804141 -2.1309761 -484.20819 0 1627500 -484.20819 -484.20819 -0.12227805 0.4341338 -1.4548787 0.65391074 -484.20819 0 1627600 -484.20819 -484.20819 -0.14050097 -0.22529603 -0.0075712007 -0.18863566 -484.20819 0 1627700 -484.20819 -484.20819 -0.0014131504 -0.00010468637 -0.0034675378 -0.00066722719 -484.20819 0 1627800 -484.20819 -484.20819 -0.0019503323 0.0016993556 -0.0038932285 -0.0036571239 -484.20819 0 1627900 -484.20819 -484.20819 -1.7417381e-05 -3.0495335e-05 -1.5262371e-05 -6.4944383e-06 -484.20819 0 1628000 -484.20819 -484.20819 6.0239177e-08 5.5522469e-08 5.9504786e-08 6.5690276e-08 -484.20819 0 1628034 -484.20819 -484.20819 -4.3938092e-08 3.4023638e-08 1.9678569e-09 -1.6780577e-07 -484.20819 0 Loop time of 15.961 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.207990763 -484.208194635 -484.208194635 Force two-norm initial, final = 0.294325 1.47352e-10 Force max component initial, final = 0.268913 1.33761e-10 Final line search alpha, max atom move = 1 1.33761e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 88.69 Neigh | 0.49557 | 0.49557 | 0.49557 | 0.0 | 3.10 Comm | 0.44636 | 0.44636 | 0.44636 | 0.0 | 2.80 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.01 Other | | 0.8618 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1628034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628034 -484.26799 -484.26799 -151.17727 240.02517 15.644505 -709.20147 -484.26799 0 1628100 -484.26881 -484.26881 3.7862409 -23.182004 20.001079 14.539648 -484.26881 0 1628200 -484.26885 -484.26885 0.89715464 0.73690329 0.40288501 1.5516756 -484.26885 0 1628300 -484.26885 -484.26885 -0.72654807 -0.55729478 -1.2254261 -0.39692328 -484.26885 0 1628400 -484.26885 -484.26885 4.3686744e-06 -0.00013027276 -0.00029590046 0.00043927924 -484.26885 0 1628500 -484.26885 -484.26885 2.698817e-05 2.8167619e-05 2.3725347e-05 2.9071545e-05 -484.26885 0 1628596 -484.26885 -484.26885 6.4923852e-09 -7.4649727e-09 1.0410957e-08 1.6531172e-08 -484.26885 0 Loop time of 11.2958 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.267990537 -484.268852684 -484.268852684 Force two-norm initial, final = 0.620897 1.81152e-11 Force max component initial, final = 0.565279 1.31768e-11 Final line search alpha, max atom move = 1 1.31768e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7533 | 9.7533 | 9.7533 | 0.0 | 86.34 Neigh | 0.58712 | 0.58712 | 0.58712 | 0.0 | 5.20 Comm | 0.2398 | 0.2398 | 0.2398 | 0.0 | 2.12 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.01 Other | | 0.7141 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1628596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628596 -484.35989 -484.35989 -237.74804 338.44278 28.896256 -1080.5831 -484.35989 0 1628600 -484.36111 -484.36111 435.9671 502.531 640.96966 164.40064 -484.36111 0 1628700 -484.36185 -484.36185 35.90807 52.4634 -7.1045611 62.365371 -484.36185 0 1628800 -484.36187 -484.36187 -0.31962776 -0.28302783 -0.0037303275 -0.67212513 -484.36187 0 1628900 -484.36187 -484.36187 0.06677865 0.49421768 0.21271718 -0.50659891 -484.36187 0 1629000 -484.36187 -484.36187 0.0051951236 0.011901236 -0.00030813509 0.0039922693 -484.36187 0 1629100 -484.36187 -484.36187 2.1492695e-06 3.9001272e-06 3.0856125e-06 -5.3793132e-07 -484.36187 0 1629107 -484.36187 -484.36187 -9.8178806e-06 5.9154176e-05 -7.7197023e-05 -1.1410795e-05 -484.36187 0 Loop time of 10.4464 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.359890273 -484.361869779 -484.361869779 Force two-norm initial, final = 0.938733 8.02164e-08 Force max component initial, final = 0.861192 6.15155e-08 Final line search alpha, max atom move = 1 6.15155e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8267 | 8.8267 | 8.8267 | 0.0 | 84.50 Neigh | 0.72843 | 0.72843 | 0.72843 | 0.0 | 6.97 Comm | 0.22892 | 0.22892 | 0.22892 | 0.0 | 2.19 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.661 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 88 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 : 1629107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629107 -484.48275 -484.48275 -279.96233 463.43368 70.89915 -1374.2198 -484.48275 0 1629200 -484.48607 -484.48607 10.440465 -7.3399489 3.562288 35.099056 -484.48607 0 1629300 -484.48612 -484.48612 -0.015662168 5.4877808 -1.8787783 -3.6559891 -484.48612 0 1629400 -484.48612 -484.48612 0.94810381 1.4110092 0.87953162 0.55377058 -484.48612 0 1629500 -484.48612 -484.48612 0.0011429953 0.015743537 -0.0037492143 -0.0085653368 -484.48612 0 1629600 -484.48612 -484.48612 0.0016927013 0.0022899412 0.0017261036 0.001062059 -484.48612 0 1629671 -484.48612 -484.48612 -2.1952947e-06 4.9580938e-07 -3.1372183e-06 -3.9444751e-06 -484.48612 0 Loop time of 11.5563 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 = -484.48274667 -484.486116253 -484.486116253 Force two-norm initial, final = 1.2053 1.89405e-08 Force max component initial, final = 1.09501 4.37839e-09 Final line search alpha, max atom move = 1 4.37839e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4943 | 9.4943 | 9.4943 | 0.0 | 82.16 Neigh | 0.70418 | 0.70418 | 0.70418 | 0.0 | 6.09 Comm | 0.36901 | 0.36901 | 0.36901 | 0.0 | 3.19 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.19 Other | | 0.9669 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629671 -484.63462 -484.63462 -324.33944 568.45038 103.6689 -1645.1376 -484.63462 0 1629700 -484.639 -484.639 -177.41595 -142.10834 -76.675896 -313.46362 -484.639 0 1629800 -484.6396 -484.6396 8.9077584 50.883386 -31.028271 6.8681602 -484.6396 0 1629900 -484.63964 -484.63964 0.38962151 0.46191443 -1.4212848 2.1282349 -484.63964 0 1630000 -484.63964 -484.63964 -0.3949475 0.12530038 -1.8084059 0.49826302 -484.63964 0 1630100 -484.63964 -484.63964 -0.00046262046 0.00029314374 -0.0087765991 0.007095594 -484.63964 0 1630200 -484.63964 -484.63964 0.0046073463 0.0028690475 0.006918046 0.0040349454 -484.63964 0 1630271 -484.63964 -484.63964 5.1202977e-06 1.5059087e-05 7.9621752e-06 -7.6603688e-06 -484.63964 0 Loop time of 12.4043 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.634619673 -484.639637395 -484.639637395 Force two-norm initial, final = 1.4488 2.16188e-08 Force max component initial, final = 1.3106 1.19918e-08 Final line search alpha, max atom move = 1 1.19918e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 84.15 Neigh | 0.93584 | 0.93584 | 0.93584 | 0.0 | 7.54 Comm | 0.34568 | 0.34568 | 0.34568 | 0.0 | 2.79 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.17 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.01 Other | | 0.6626 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 111 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 : 1630271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630271 -484.8124 -484.8124 -383.82052 608.92402 134.13055 -1894.5161 -484.8124 0 1630300 -484.81835 -484.81835 -211.77353 -246.37031 -71.994638 -316.95565 -484.81835 0 1630400 -484.81921 -484.81921 4.8690095 30.185782 -4.5406184 -11.038135 -484.81921 0 1630500 -484.81924 -484.81924 1.3044529 1.146965 0.91900635 1.8473874 -484.81924 0 1630600 -484.81924 -484.81924 0.11677762 0.6958613 0.74946419 -1.0949926 -484.81924 0 1630700 -484.81924 -484.81924 0.042924614 0.22957735 0.18165003 -0.28245354 -484.81924 0 1630800 -484.81924 -484.81924 0.012293155 -0.0082311626 -0.0064977439 0.051608372 -484.81924 0 1630900 -484.81924 -484.81924 0.022794447 -0.0074163715 -0.014451244 0.090250956 -484.81924 0 1631000 -484.81924 -484.81924 -0.00659679 -0.0046087761 -0.0052190151 -0.0099625788 -484.81924 0 1631100 -484.81924 -484.81924 -8.7634629e-07 -4.1948355e-07 -2.1853914e-06 -2.4163871e-08 -484.81924 0 1631200 -484.81924 -484.81924 -3.2621317e-08 -9.4166713e-08 6.5558452e-09 -1.0253084e-08 -484.81924 0 1631231 -484.81924 -484.81924 5.1194392e-08 -7.6098756e-09 2.3039219e-07 -6.919914e-08 -484.81924 0 Loop time of 19.2951 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.812404548 -484.819239504 -484.819239504 Force two-norm initial, final = 1.65875 1.9454e-10 Force max component initial, final = 1.50889 1.83454e-10 Final line search alpha, max atom move = 1 1.83454e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 85.80 Neigh | 0.94033 | 0.94033 | 0.94033 | 0.0 | 4.87 Comm | 0.59128 | 0.59128 | 0.59128 | 0.0 | 3.06 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.01 Other | | 1.205 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631231 -485.01234 -485.01234 -429.63279 644.78381 171.42232 -2105.1045 -485.01234 0 1631300 -485.02079 -485.02079 -80.440238 -200.76606 -157.48112 116.92647 -485.02079 0 1631400 -485.02094 -485.02094 3.5272596 5.1991871 8.6931432 -3.3105516 -485.02094 0 1631500 -485.02094 -485.02094 3.8863968 0.9811991 6.1803152 4.4976763 -485.02094 0 1631600 -485.02094 -485.02094 -0.65801534 0.099503084 -1.1540795 -0.91946965 -485.02094 0 1631700 -485.02094 -485.02094 -0.050791782 -0.092813496 0.029008517 -0.088570368 -485.02094 0 1631800 -485.02094 -485.02094 -0.0013079128 -0.011631344 0.0019799882 0.0057276177 -485.02094 0 1631900 -485.02094 -485.02094 0.0010009475 0.0020306507 0.00095132139 2.0870458e-05 -485.02094 0 1632000 -485.02094 -485.02094 -4.7207993e-06 -5.0244614e-06 -4.8490779e-06 -4.2888587e-06 -485.02094 0 1632100 -485.02094 -485.02094 5.9068469e-09 1.0196116e-08 1.1034105e-08 -3.5096808e-09 -485.02094 0 1632107 -485.02094 -485.02094 -1.7925265e-09 1.0477302e-09 -2.0670168e-09 -4.3582927e-09 -485.02094 0 Loop time of 17.8941 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.01234286 -485.020944075 -485.020944075 Force two-norm initial, final = 1.83678 6.33328e-12 Force max component initial, final = 1.67612 3.47069e-12 Final line search alpha, max atom move = 1 3.47069e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.501 | 15.501 | 15.501 | 0.0 | 86.62 Neigh | 1.074 | 1.074 | 1.074 | 0.0 | 6.00 Comm | 0.33402 | 0.33402 | 0.33402 | 0.0 | 1.87 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 0.983 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632107 -485.22922 -485.22922 -467.67452 619.7448 225.29441 -2248.0628 -485.22922 0 1632200 -485.23906 -485.23906 -14.513337 -64.342769 45.880639 -25.077881 -485.23906 0 1632300 -485.23921 -485.23921 -2.7474455 -3.2941712 -0.75553902 -4.1926264 -485.23921 0 1632400 -485.23921 -485.23921 -1.304644 -0.1099673 -4.4645734 0.6606087 -485.23921 0 1632500 -485.23921 -485.23921 0.64656158 0.72392541 0.0063316869 1.2094277 -485.23921 0 1632600 -485.23921 -485.23921 -0.0013011186 0.12319344 0.060582139 -0.18767893 -485.23921 0 1632700 -485.23921 -485.23921 0.02355163 0.017909557 0.022484662 0.03026067 -485.23921 0 1632800 -485.23921 -485.23921 -0.0046240094 -0.018604181 -0.019353661 0.024085814 -485.23921 0 1632900 -485.23921 -485.23921 -1.6514317e-05 -1.7230662e-05 -1.6287563e-05 -1.6024727e-05 -485.23921 0 1632932 -485.23921 -485.23921 -4.0088711e-08 -5.2671968e-06 5.2800338e-06 -1.331032e-07 -485.23921 0 Loop time of 16.4716 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.229215536 -485.239211886 -485.239211886 Force two-norm initial, final = 1.94981 6.02456e-09 Force max component initial, final = 1.78937 4.20146e-09 Final line search alpha, max atom move = 1 4.20146e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 87.32 Neigh | 0.58695 | 0.58695 | 0.58695 | 0.0 | 3.56 Comm | 0.3123 | 0.3123 | 0.3123 | 0.0 | 1.90 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.13 Other | | 1.167 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1632932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632932 -485.45577 -485.45577 -474.14162 544.95144 298.42656 -2265.8028 -485.45577 0 1633000 -485.4661 -485.4661 -16.705736 -30.080918 -24.908463 4.8721728 -485.4661 0 1633100 -485.46636 -485.46636 -9.2179413 -10.26084 2.1266707 -19.519655 -485.46636 0 1633200 -485.46637 -485.46637 -1.6097087 -1.1696071 -3.5478386 -0.11168025 -485.46637 0 1633300 -485.46637 -485.46637 -0.33966637 2.8934055 -1.1909535 -2.7214512 -485.46637 0 1633400 -485.46637 -485.46637 0.34715918 -0.0084653419 0.10263049 0.9473124 -485.46637 0 1633500 -485.46637 -485.46637 -0.052609861 -0.057905713 -0.094707201 -0.0052166698 -485.46637 0 1633600 -485.46637 -485.46637 -0.00070323639 -0.0041450984 0.0066058256 -0.0045704364 -485.46637 0 1633700 -485.46637 -485.46637 -7.8358326e-06 -7.6888884e-06 -7.7644265e-06 -8.0541831e-06 -485.46637 0 1633759 -485.46637 -485.46637 -6.6021525e-08 1.6303446e-07 6.3368746e-08 -4.2446778e-07 -485.46637 0 Loop time of 16.5219 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.455768649 -485.466369881 -485.466369881 Force two-norm initial, final = 1.95934 4.64897e-10 Force max component initial, final = 1.80287 3.37815e-10 Final line search alpha, max atom move = 1 3.37815e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.316 | 14.316 | 14.316 | 0.0 | 86.65 Neigh | 0.65641 | 0.65641 | 0.65641 | 0.0 | 3.97 Comm | 0.23919 | 0.23919 | 0.23919 | 0.0 | 1.45 Output | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.13 Modify | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 0.01 Other | | 1.288 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633759 -485.68185 -485.68185 -459.36116 448.47758 379.97092 -2206.532 -485.68185 0 1633800 -485.6917 -485.6917 31.120339 33.695659 52.196552 7.4688073 -485.6917 0 1633900 -485.69223 -485.69223 -0.7866872 0.1087768 -0.12865211 -2.3401863 -485.69223 0 1634000 -485.69224 -485.69224 -0.13405072 -0.38632277 -0.2845232 0.26869381 -485.69224 0 1634100 -485.69224 -485.69224 -0.24911858 -0.17391726 -0.27946467 -0.29397382 -485.69224 0 1634190 -485.69224 -485.69224 0.00027651944 -0.0010298378 0.00087465709 0.000984739 -485.69224 0 Loop time of 8.7432 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.681845506 -485.692239052 -485.692239052 Force two-norm initial, final = 1.90646 2.71488e-06 Force max component initial, final = 1.75512 8.18723e-07 Final line search alpha, max atom move = 1 8.18723e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8202 | 7.8202 | 7.8202 | 0.0 | 89.44 Neigh | 0.35503 | 0.35503 | 0.35503 | 0.0 | 4.06 Comm | 0.26958 | 0.26958 | 0.26958 | 0.0 | 3.08 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.01 Other | | 0.2973 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1634190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634190 -485.89565 -485.89565 -440.86456 277.03537 466.52162 -2066.1507 -485.89565 0 1634200 -485.90253 -485.90253 -276.89478 -480.87433 -409.67458 59.864568 -485.90253 0 1634300 -485.90483 -485.90483 -35.449205 -42.346964 -103.19817 39.197522 -485.90483 0 1634400 -485.90496 -485.90496 -2.0531416 -6.89694 -2.5409421 3.2784572 -485.90496 0 1634500 -485.90497 -485.90497 -3.7632977 -4.12029 -0.60988767 -6.5597156 -485.90497 0 1634600 -485.90497 -485.90497 0.072972856 1.3524124 -0.55135775 -0.58213612 -485.90497 0 1634700 -485.90497 -485.90497 -0.0040277083 -0.047294316 0.017401694 0.017809498 -485.90497 0 1634800 -485.90497 -485.90497 -8.3531147e-05 -0.00022896234 2.8252109e-05 -4.9883212e-05 -485.90497 0 1634900 -485.90497 -485.90497 3.525439e-06 -0.00030371182 0.00015854412 0.00015574402 -485.90497 0 1634990 -485.90497 -485.90497 8.3362596e-10 -4.9686384e-09 -4.4621377e-11 7.5141377e-09 -485.90497 0 Loop time of 16.5506 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.895653046 -485.904967658 -485.904967658 Force two-norm initial, final = 1.78385 1.31081e-11 Force max component initial, final = 1.64295 5.97652e-12 Final line search alpha, max atom move = 1 5.97652e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.865 | 13.865 | 13.865 | 0.0 | 83.77 Neigh | 1.2049 | 1.2049 | 1.2049 | 0.0 | 7.28 Comm | 0.44375 | 0.44375 | 0.44375 | 0.0 | 2.68 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.01 Other | | 1.035 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634990 -486.08524 -486.08524 -392.12792 69.150769 563.39442 -1808.9289 -486.08524 0 1635000 -486.09062 -486.09062 45.987647 -270.64285 376.81823 31.787553 -486.09062 0 1635100 -486.0925 -486.0925 8.7416914 1.558892 16.293831 8.3723509 -486.0925 0 1635200 -486.09252 -486.09252 -2.2568402 -2.9722344 -0.81772532 -2.9805609 -486.09252 0 1635300 -486.09252 -486.09252 0.42574755 -0.58379048 3.6855021 -1.824469 -486.09252 0 1635400 -486.09252 -486.09252 -1.0926455 -0.27145963 -0.60161512 -2.4048619 -486.09252 0 1635500 -486.09252 -486.09252 -0.0065993905 -0.014453913 -0.018524863 0.013180604 -486.09252 0 1635600 -486.09252 -486.09252 0.0053746472 0.0085502534 0.0053712991 0.0022023892 -486.09252 0 1635700 -486.09252 -486.09252 3.7279366e-06 -0.00013189543 -0.00080450217 0.00094758141 -486.09252 0 1635800 -486.09252 -486.09252 -5.86431e-08 -1.4364913e-07 1.298814e-08 -4.5268307e-08 -486.09252 0 1635893 -486.09252 -486.09252 5.890313e-09 6.9459702e-09 1.3248212e-09 9.4001476e-09 -486.09252 0 Loop time of 17.8682 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.085240875 -486.092522823 -486.092522823 Force two-norm initial, final = 1.58176 9.8135e-12 Force max component initial, final = 1.438 7.47438e-12 Final line search alpha, max atom move = 1 7.47438e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.852 | 14.852 | 14.852 | 0.0 | 83.12 Neigh | 0.61062 | 0.61062 | 0.61062 | 0.0 | 3.42 Comm | 0.68509 | 0.68509 | 0.68509 | 0.0 | 3.83 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.042839 | 0.042839 | 0.042839 | 0.0 | 0.24 Other | | 1.677 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1635893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635893 -486.239 -486.239 -322.74577 -178.17539 662.07815 -1452.1401 -486.239 0 1635900 -486.24212 -486.24212 195.36806 283.03665 11.91991 291.14762 -486.24212 0 1636000 -486.24379 -486.24379 6.3541949 6.3822348 -46.797845 59.478195 -486.24379 0 1636100 -486.24382 -486.24382 3.7176873 5.2287301 -2.7300828 8.6544147 -486.24382 0 1636200 -486.24382 -486.24382 1.2615562 -0.74891174 2.0951521 2.4384282 -486.24382 0 1636300 -486.24382 -486.24382 0.75637575 0.78007515 0.88801956 0.60103252 -486.24382 0 1636400 -486.24382 -486.24382 0.02685103 -0.069886199 0.079517559 0.070921731 -486.24382 0 1636500 -486.24382 -486.24382 -0.084133806 -0.015832517 -0.038837515 -0.19773138 -486.24382 0 1636600 -486.24382 -486.24382 0.0029855024 0.0031457113 0.0033054884 0.0025053074 -486.24382 0 1636700 -486.24382 -486.24382 -0.00013864261 -0.00044909891 0.00011296153 -7.979045e-05 -486.24382 0 1636800 -486.24382 -486.24382 2.6677344e-06 4.6917336e-05 -1.7504663e-06 -3.7163667e-05 -486.24382 0 1636900 -486.24382 -486.24382 3.7872524e-07 1.6452081e-07 3.1119479e-07 6.6046013e-07 -486.24382 0 1636976 -486.24382 -486.24382 -1.6621611e-08 -1.4515022e-07 3.5075044e-07 -2.5546505e-07 -486.24382 0 Loop time of 21.3235 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.238996672 -486.243818769 -486.243818769 Force two-norm initial, final = 1.33412 3.6511e-10 Force max component initial, final = 1.1541 2.78645e-10 Final line search alpha, max atom move = 1 2.78645e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.665 | 18.665 | 18.665 | 0.0 | 87.53 Neigh | 0.63648 | 0.63648 | 0.63648 | 0.0 | 2.98 Comm | 0.55703 | 0.55703 | 0.55703 | 0.0 | 2.61 Output | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.10 Modify | 0.043216 | 0.043216 | 0.043216 | 0.0 | 0.20 Other | | 1.401 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1636976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636976 -486.34846 -486.34846 -226.49097 -413.8535 750.56285 -1016.1823 -486.34846 0 1637000 -486.35062 -486.35062 -2.5852184 62.286999 74.7589 -144.80155 -486.35062 0 1637100 -486.35096 -486.35096 -5.9117213 16.011297 -5.4730875 -28.273373 -486.35096 0 1637200 -486.35097 -486.35097 0.51838006 0.42282573 -2.6330742 3.7653887 -486.35097 0 1637300 -486.35097 -486.35097 -1.0453254 -0.3786266 -1.7152916 -1.042058 -486.35097 0 1637400 -486.35097 -486.35097 0.40188872 0.52605734 0.47143131 0.2081775 -486.35097 0 1637500 -486.35097 -486.35097 -0.09923284 0.16651213 0.34587979 -0.81009044 -486.35097 0 1637600 -486.35097 -486.35097 -0.034845137 -0.11359037 -0.028227237 0.037282193 -486.35097 0 1637700 -486.35097 -486.35097 0.017891515 0.030772538 0.017760358 0.0051416479 -486.35097 0 1637800 -486.35097 -486.35097 -0.0076719628 0.0012733606 -0.013850465 -0.010438784 -486.35097 0 1637900 -486.35097 -486.35097 -4.0098171e-06 2.1826089e-06 1.388985e-05 -2.810191e-05 -486.35097 0 1637930 -486.35097 -486.35097 -8.7220877e-06 -1.0873975e-05 -6.9132403e-06 -8.3790483e-06 -486.35097 0 Loop time of 18.8646 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.348462508 -486.350969475 -486.350969475 Force two-norm initial, final = 1.09193 1.2812e-08 Force max component initial, final = 0.807461 8.64057e-09 Final line search alpha, max atom move = 1 8.64057e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.498 | 16.498 | 16.498 | 0.0 | 87.45 Neigh | 0.62177 | 0.62177 | 0.62177 | 0.0 | 3.30 Comm | 0.60424 | 0.60424 | 0.60424 | 0.0 | 3.20 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 1.138 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1637930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637930 -486.40976 -486.40976 -102.53359 -584.67009 826.36367 -549.29434 -486.40976 0 1638000 -486.41065 -486.41065 -11.411087 -30.475193 18.202589 -21.960658 -486.41065 0 1638100 -486.41066 -486.41066 -1.4109039 -0.25465103 -1.4757753 -2.5022854 -486.41066 0 1638200 -486.41066 -486.41066 0.52303255 1.1486171 0.7979146 -0.37743409 -486.41066 0 1638300 -486.41066 -486.41066 -1.0650986 -2.1953474 -0.36735561 -0.63259292 -486.41066 0 1638400 -486.41066 -486.41066 0.0091467808 0.020391411 0.041694123 -0.034645192 -486.41066 0 1638490 -486.41066 -486.41066 -5.2981013e-06 0.00054999864 -0.00019856058 -0.00036733236 -486.41066 0 Loop time of 10.9269 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 = -486.409758908 -486.410663131 -486.410663131 Force two-norm initial, final = 0.928112 5.51813e-07 Force max component initial, final = 0.656546 4.37052e-07 Final line search alpha, max atom move = 1 4.37052e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4837 | 9.4837 | 9.4837 | 0.0 | 86.79 Neigh | 0.30431 | 0.30431 | 0.30431 | 0.0 | 2.78 Comm | 0.17926 | 0.17926 | 0.17926 | 0.0 | 1.64 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.9581 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1638490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638490 -486.42486 -486.42486 -29.967288 -820.51129 863.38988 -132.78045 -486.42486 0 1638500 -486.42514 -486.42514 -72.879157 1.4885772 -88.443748 -131.6823 -486.42514 0 1638600 -486.42516 -486.42516 0.66914624 0.90663308 0.17153382 0.92927181 -486.42516 0 1638700 -486.42516 -486.42516 0.1283435 0.33031197 0.43654002 -0.3818215 -486.42516 0 1638800 -486.42516 -486.42516 0.0022806023 0.0044406187 -0.0023111212 0.0047123093 -486.42516 0 1638866 -486.42516 -486.42516 -7.7196925e-05 -0.0057728591 0.0060396193 -0.00049835093 -486.42516 0 Loop time of 7.35348 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 = -486.42485724 -486.425160419 -486.425160419 Force two-norm initial, final = 0.953327 6.80209e-06 Force max component initial, final = 0.685925 4.79641e-06 Final line search alpha, max atom move = 1 4.79641e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3566 | 6.3566 | 6.3566 | 0.0 | 86.44 Neigh | 0.17112 | 0.17112 | 0.17112 | 0.0 | 2.33 Comm | 0.22458 | 0.22458 | 0.22458 | 0.0 | 3.05 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.01 Other | | 0.6002 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1638866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638866 -486.40134 -486.40134 45.784538 -942.74383 856.71594 223.38151 -486.40134 0 1638900 -486.40172 -486.40172 17.520859 34.173245 1.720496 16.668838 -486.40172 0 1639000 -486.40173 -486.40173 1.0193408 2.8160587 -0.8160792 1.058043 -486.40173 0 1639100 -486.40173 -486.40173 -0.31241694 -0.79790137 0.8501617 -0.98951116 -486.40173 0 1639200 -486.40173 -486.40173 -0.0067833278 -0.1929496 -0.010433013 0.18303263 -486.40173 0 1639300 -486.40173 -486.40173 -0.010412023 -0.018505484 -0.0044874376 -0.0082431461 -486.40173 0 1639400 -486.40173 -486.40173 -1.3416694e-05 -1.5521133e-06 -2.6061585e-05 -1.2636385e-05 -486.40173 0 1639500 -486.40173 -486.40173 -2.1570687e-08 -2.4210813e-08 -2.1508007e-08 -1.8993242e-08 -486.40173 0 1639600 -486.40173 -486.40173 2.5809507e-09 -5.5637595e-09 9.6941723e-09 3.6124393e-09 -486.40173 0 1639676 -486.40173 -486.40173 1.8074762e-09 4.6700985e-09 -1.2085136e-10 8.7318142e-10 -486.40173 0 Loop time of 15.6253 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.40133584 -486.401730641 -486.401730641 Force two-norm initial, final = 1.02957 4.84062e-12 Force max component initial, final = 0.748955 3.71165e-12 Final line search alpha, max atom move = 1 3.71165e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.76 | 13.76 | 13.76 | 0.0 | 88.06 Neigh | 0.15917 | 0.15917 | 0.15917 | 0.0 | 1.02 Comm | 0.52077 | 0.52077 | 0.52077 | 0.0 | 3.33 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.042505 | 0.042505 | 0.042505 | 0.0 | 0.27 Other | | 1.142 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1639676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639676 -486.42479 -486.42479 -44.146725 8.4894041 75.867381 -216.79696 -486.42479 0 1639700 -486.42489 -486.42489 -12.407976 12.030957 -20.0062 -29.248684 -486.42489 0 1639800 -486.4249 -486.4249 -1.8940053 2.0730748 -5.7334407 -2.0216499 -486.4249 0 1639900 -486.42491 -486.42491 -0.76569437 -1.2642622 0.58765276 -1.6204737 -486.42491 0 1640000 -486.42491 -486.42491 -0.26053288 -0.46897577 -0.37218923 0.059566345 -486.42491 0 1640100 -486.42491 -486.42491 -0.018836947 -0.022602545 -0.01874601 -0.015162286 -486.42491 0 1640200 -486.42491 -486.42491 -0.00016696996 0.0019144329 -0.0017767758 -0.00063856689 -486.42491 0 1640300 -486.42491 -486.42491 -0.00016708089 -0.00027160906 -6.0184106e-05 -0.00016944949 -486.42491 0 1640400 -486.42491 -486.42491 -2.8325922e-07 1.6402476e-06 -1.2326041e-06 -1.2574212e-06 -486.42491 0 1640444 -486.42491 -486.42491 -4.1958388e-08 -4.0487266e-08 -4.6189562e-08 -3.9198337e-08 -486.42491 0 Loop time of 14.825 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.424794465 -486.424905355 -486.424905355 Force two-norm initial, final = 0.19206 1.01415e-10 Force max component initial, final = 0.172237 3.66936e-11 Final line search alpha, max atom move = 1 3.66936e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.405 | 13.405 | 13.405 | 0.0 | 90.42 Neigh | 0.20543 | 0.20543 | 0.20543 | 0.0 | 1.39 Comm | 0.3333 | 0.3333 | 0.3333 | 0.0 | 2.25 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.01 Other | | 0.8789 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1640444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640444 -486.37689 -486.37689 97.402494 -993.93014 838.22501 447.91261 -486.37689 0 1640500 -486.37761 -486.37761 -9.0925266 -23.779193 1.4664953 -4.9648818 -486.37761 0 1640600 -486.37762 -486.37762 -0.11341008 -1.3130927 0.71990902 0.25295342 -486.37762 0 1640700 -486.37762 -486.37762 -0.47212239 0.16947449 -1.2762627 -0.30957893 -486.37762 0 1640800 -486.37762 -486.37762 -0.0028705067 -0.038375877 -0.025955767 0.055720124 -486.37762 0 1640900 -486.37762 -486.37762 -8.3051861e-05 -0.00099702577 0.00033573521 0.00041213497 -486.37762 0 1640987 -486.37762 -486.37762 5.2722598e-05 3.326931e-05 4.7173399e-05 7.7725084e-05 -486.37762 0 Loop time of 10.8459 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.376892015 -486.377618019 -486.377618019 Force two-norm initial, final = 1.09951 1.3049e-07 Force max component initial, final = 0.78962 6.17439e-08 Final line search alpha, max atom move = 1 6.17439e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0842 | 9.0842 | 9.0842 | 0.0 | 83.76 Neigh | 0.40884 | 0.40884 | 0.40884 | 0.0 | 3.77 Comm | 0.40881 | 0.40881 | 0.40881 | 0.0 | 3.77 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.01 Other | | 0.9426 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 1640987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640987 -486.31308 -486.31308 124.80335 -971.98241 748.55487 597.8376 -486.31308 0 1641000 -486.31397 -486.31397 -44.212551 -9.3247906 7.834019 -131.14688 -486.31397 0 1641100 -486.31411 -486.31411 1.6608694 5.9669882 -0.30285494 -0.68152511 -486.31411 0 1641200 -486.31411 -486.31411 -1.0404089 -0.48197755 0.97962355 -3.6188727 -486.31411 0 1641300 -486.31411 -486.31411 0.18348892 -0.51234667 -0.028763996 1.0915774 -486.31411 0 1641400 -486.31411 -486.31411 -0.089290139 -0.067286911 -0.29856072 0.097977218 -486.31411 0 1641500 -486.31411 -486.31411 0.00013326295 0.0037247306 -0.0079566428 0.004631701 -486.31411 0 1641525 -486.31411 -486.31411 -6.8860247e-05 -0.00011761916 7.8735291e-05 -0.00016769688 -486.31411 0 Loop time of 10.6159 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.313076812 -486.314107122 -486.314107122 Force two-norm initial, final = 1.09671 3.81748e-07 Force max component initial, final = 0.772224 1.33221e-07 Final line search alpha, max atom move = 1 1.33221e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3778 | 9.3778 | 9.3778 | 0.0 | 88.34 Neigh | 0.29652 | 0.29652 | 0.29652 | 0.0 | 2.79 Comm | 0.24359 | 0.24359 | 0.24359 | 0.0 | 2.29 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.01 Other | | 0.6965 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1641525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641525 -486.24461 -486.24461 143.95953 -863.79634 627.81024 667.86469 -486.24461 0 1641600 -486.24571 -486.24571 -3.5314556 5.3588744 0.55269945 -16.505941 -486.24571 0 1641700 -486.24572 -486.24572 -1.3010606 -1.9928012 -1.2834083 -0.62697228 -486.24572 0 1641800 -486.24572 -486.24572 0.18703033 0.63710473 1.2619257 -1.3379395 -486.24572 0 1641900 -486.24572 -486.24572 0.078590772 0.21836135 0.42390155 -0.40649058 -486.24572 0 1642000 -486.24572 -486.24572 0.060414511 -0.027600844 0.12486898 0.083975401 -486.24572 0 1642100 -486.24572 -486.24572 -0.0019199081 -0.006740028 -0.0012031119 0.0021834157 -486.24572 0 1642200 -486.24572 -486.24572 -0.0017282074 -0.0047134733 0.003634085 -0.004105234 -486.24572 0 1642221 -486.24572 -486.24572 0.00068052064 0.00075114808 0.0032755498 -0.0019851359 -486.24572 0 Loop time of 14.0283 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.244606096 -486.245723174 -486.245723174 Force two-norm initial, final = 1.01645 3.52007e-06 Force max component initial, final = 0.68632 2.60219e-06 Final line search alpha, max atom move = 1 2.60219e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.212 | 12.212 | 12.212 | 0.0 | 87.05 Neigh | 0.6154 | 0.6154 | 0.6154 | 0.0 | 4.39 Comm | 0.30131 | 0.30131 | 0.30131 | 0.0 | 2.15 Output | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.12 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.16 Other | | 0.8613 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1642221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642221 -486.18119 -486.18119 133.67116 -732.30685 527.14749 606.17284 -486.18119 0 1642300 -486.18211 -486.18211 -22.353444 -75.86382 9.1969049 -0.39341767 -486.18211 0 1642400 -486.18211 -486.18211 -0.1599432 0.50918345 -0.39499317 -0.59401987 -486.18211 0 1642500 -486.18211 -486.18211 0.24260732 0.47088124 0.033634926 0.22330579 -486.18211 0 1642600 -486.18211 -486.18211 0.0092924013 -0.015477034 0.021461757 0.021892481 -486.18211 0 1642700 -486.18211 -486.18211 -2.6886963e-06 0.00031553983 0.0022341152 -0.0025577211 -486.18211 0 1642800 -486.18211 -486.18211 6.0769192e-06 -4.0856625e-07 1.4078253e-06 1.7231499e-05 -486.18211 0 1642900 -486.18211 -486.18211 -7.8657289e-09 5.6049592e-08 6.3142829e-09 -8.5961061e-08 -486.18211 0 1643000 -486.18211 -486.18211 -4.1971229e-09 -1.2382085e-08 -1.0128777e-08 9.9194932e-09 -486.18211 0 1643097 -486.18211 -486.18211 2.4071785e-09 3.859544e-09 3.6369253e-09 -2.7493366e-10 -486.18211 0 Loop time of 17.1194 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.181192398 -486.182112343 -486.182112343 Force two-norm initial, final = 0.879582 4.8735e-12 Force max component initial, final = 0.581896 3.06786e-12 Final line search alpha, max atom move = 1 3.06786e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 87.34 Neigh | 0.34366 | 0.34366 | 0.34366 | 0.0 | 2.01 Comm | 0.48709 | 0.48709 | 0.48709 | 0.0 | 2.85 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.13 Other | | 1.314 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1643097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643097 -486.12981 -486.12981 128.75741 -537.16507 390.71496 532.72234 -486.12981 0 1643100 -486.12995 -486.12995 -66.502815 -107.70648 -319.79081 227.98884 -486.12995 0 1643200 -486.13044 -486.13044 -1.721143 -4.4546926 -0.096669813 -0.61206656 -486.13044 0 1643300 -486.13044 -486.13044 -0.010823093 0.21556433 -0.35960589 0.11157228 -486.13044 0 1643400 -486.13044 -486.13044 0.027258786 0.016295479 0.10238591 -0.036905034 -486.13044 0 1643500 -486.13044 -486.13044 -0.0055290685 -0.005523853 -0.0050066191 -0.0060567334 -486.13044 0 1643600 -486.13044 -486.13044 -6.6217382e-08 1.7314875e-08 -2.9107433e-08 -1.8685959e-07 -486.13044 0 1643700 -486.13044 -486.13044 -1.2493696e-07 -1.3444583e-07 -2.4124613e-08 -2.1624043e-07 -486.13044 0 1643729 -486.13044 -486.13044 8.7319286e-08 8.4917433e-08 -5.1092625e-08 2.2813305e-07 -486.13044 0 Loop time of 12.4085 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.129805233 -486.13043817 -486.13043817 Force two-norm initial, final = 0.690183 1.98501e-10 Force max component initial, final = 0.426867 1.81279e-10 Final line search alpha, max atom move = 1 1.81279e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.986 | 10.986 | 10.986 | 0.0 | 88.54 Neigh | 0.36031 | 0.36031 | 0.36031 | 0.0 | 2.90 Comm | 0.3277 | 0.3277 | 0.3277 | 0.0 | 2.64 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.042145 | 0.042145 | 0.042145 | 0.0 | 0.34 Other | | 0.6919 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1643729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643729 -486.09547 -486.09547 68.205276 -358.4191 236.89457 326.14035 -486.09547 0 1643800 -486.09573 -486.09573 -17.458319 -8.6021243 -15.973653 -27.799181 -486.09573 0 1643900 -486.09574 -486.09574 -0.20770469 0.20474818 -0.55866387 -0.26919837 -486.09574 0 1644000 -486.09574 -486.09574 -0.31174677 -0.15688573 -0.1618839 -0.61647067 -486.09574 0 1644100 -486.09574 -486.09574 0.0011332772 -0.0086474616 0.014684509 -0.0026372155 -486.09574 0 1644200 -486.09574 -486.09574 -4.3341063e-08 -1.2229062e-07 -2.8416939e-07 2.7643682e-07 -486.09574 0 1644300 -486.09574 -486.09574 4.2962031e-08 1.7475564e-08 3.9292212e-08 7.2118318e-08 -486.09574 0 1644320 -486.09574 -486.09574 -8.2062383e-09 2.1338677e-09 -3.443697e-09 -2.3308886e-08 -486.09574 0 Loop time of 11.6084 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 = -486.095474562 -486.095735601 -486.095735601 Force two-norm initial, final = 0.438051 2.02543e-11 Force max component initial, final = 0.284845 1.85234e-11 Final line search alpha, max atom move = 1 1.85234e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 89.84 Neigh | 0.17492 | 0.17492 | 0.17492 | 0.0 | 1.51 Comm | 0.28703 | 0.28703 | 0.28703 | 0.0 | 2.47 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.01 Other | | 0.7164 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644320 -486.08099 -486.08099 25.984718 -139.52992 80.343745 137.14033 -486.08099 0 1644400 -486.08104 -486.08104 -0.050585048 1.6380945 1.2498753 -3.039725 -486.08104 0 1644500 -486.08104 -486.08104 0.038160223 0.0050937068 0.26837138 -0.15898442 -486.08104 0 1644600 -486.08104 -486.08104 -0.024940973 -0.23307276 -0.362415 0.52066483 -486.08104 0 1644700 -486.08104 -486.08104 -0.019100571 -0.23406862 0.088463972 0.08830293 -486.08104 0 1644756 -486.08104 -486.08104 -0.00015541313 -0.00013719843 -0.0001644813 -0.00016455964 -486.08104 0 Loop time of 8.52055 on 1 procs for 436 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.08098793 -486.081037659 -486.081037659 Force two-norm initial, final = 0.172625 5.5234e-07 Force max component initial, final = 0.110893 1.30782e-07 Final line search alpha, max atom move = 1 1.30782e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6643 | 7.6643 | 7.6643 | 0.0 | 89.95 Neigh | 0.075019 | 0.075019 | 0.075019 | 0.0 | 0.88 Comm | 0.29371 | 0.29371 | 0.29371 | 0.0 | 3.45 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.01 Other | | 0.4863 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1644756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644756 -486.08764 -486.08764 -14.963708 75.055735 -48.339029 -71.60783 -486.08764 0 1644800 -486.08766 -486.08766 7.2552698 9.031749 6.5969822 6.1370781 -486.08766 0 1644900 -486.08766 -486.08766 1.8523368 4.2160982 -2.8712045 4.2121167 -486.08766 0 1645000 -486.08766 -486.08766 -0.074411741 -0.23675519 -0.015879501 0.029399464 -486.08766 0 1645100 -486.08766 -486.08766 0.0027250467 -0.0090319531 0.0047567153 0.012450378 -486.08766 0 1645200 -486.08766 -486.08766 0.0003054306 0.00048969254 0.00011760555 0.0003089937 -486.08766 0 1645300 -486.08766 -486.08766 5.5385148e-08 4.1092233e-08 4.9995563e-08 7.5067648e-08 -486.08766 0 1645378 -486.08766 -486.08766 -1.6119161e-09 2.6787294e-10 -7.7757829e-09 2.6721617e-09 -486.08766 0 Loop time of 12.0491 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.087638008 -486.08765825 -486.08765825 Force two-norm initial, final = 0.0943585 1.12752e-11 Force max component initial, final = 0.0596521 6.18e-12 Final line search alpha, max atom move = 1 6.18e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 90.70 Neigh | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.97 Comm | 0.3045 | 0.3045 | 0.3045 | 0.0 | 2.53 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.17 Modify | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.18 Other | | 0.6568 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1645378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645378 -486.11497 -486.11497 -50.990291 307.48351 -197.50353 -262.95085 -486.11497 0 1645400 -486.11513 -486.11513 -9.9134569 -34.066265 9.4547167 -5.1288223 -486.11513 0 1645500 -486.11515 -486.11515 -1.314567 -2.1467624 -0.25045212 -1.5464866 -486.11515 0 1645600 -486.11515 -486.11515 0.26971672 0.44921752 0.095241968 0.26469068 -486.11515 0 1645700 -486.11515 -486.11515 -0.075684659 -0.086318734 -0.095333488 -0.045401755 -486.11515 0 1645800 -486.11515 -486.11515 -0.0013747487 -0.0014763997 -0.0012855362 -0.0013623101 -486.11515 0 1645868 -486.11515 -486.11515 9.446757e-08 1.0035885e-06 -3.3482182e-07 -3.8536396e-07 -486.11515 0 Loop time of 9.6911 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.114967478 -486.115146678 -486.115146678 Force two-norm initial, final = 0.365384 4.22635e-09 Force max component initial, final = 0.244377 9.74648e-10 Final line search alpha, max atom move = 1 9.74648e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.477 | 8.477 | 8.477 | 0.0 | 87.47 Neigh | 0.333 | 0.333 | 0.333 | 0.0 | 3.44 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 1.24 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.037926 | 0.037926 | 0.037926 | 0.0 | 0.39 Other | | 0.7229 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1645868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645868 -486.16068 -486.16068 -90.296082 495.90121 -345.37806 -421.41139 -486.16068 0 1645900 -486.16112 -486.16112 -6.9248123 -12.638735 -12.170483 4.0347813 -486.16112 0 1646000 -486.16115 -486.16115 -3.1667019 0.93529967 -5.8031056 -4.6322998 -486.16115 0 1646100 -486.16116 -486.16116 -0.61531063 -1.7729626 -1.0410828 0.96811349 -486.16116 0 1646200 -486.16116 -486.16116 -0.038818639 0.24079619 0.037745981 -0.39499809 -486.16116 0 1646300 -486.16116 -486.16116 0.00050169545 0.0031936227 0.003214236 -0.0049027723 -486.16116 0 1646400 -486.16116 -486.16116 1.0314529e-06 -8.3712869e-06 -1.0209232e-05 2.1674878e-05 -486.16116 0 1646500 -486.16116 -486.16116 -5.3112986e-10 1.1526195e-08 -2.0517118e-08 7.3975329e-09 -486.16116 0 1646518 -486.16116 -486.16116 -1.4574411e-08 2.9501865e-09 -2.8044958e-08 -1.8628462e-08 -486.16116 0 Loop time of 12.9861 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.160684831 -486.161155103 -486.161155103 Force two-norm initial, final = 0.597661 3.55375e-11 Force max component initial, final = 0.394111 2.22898e-11 Final line search alpha, max atom move = 1 2.22898e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.472 | 11.472 | 11.472 | 0.0 | 88.34 Neigh | 0.40366 | 0.40366 | 0.40366 | 0.0 | 3.11 Comm | 0.46509 | 0.46509 | 0.46509 | 0.0 | 3.58 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.17 Other | | 0.6229 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 1646518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646518 -486.22034 -486.22034 -127.92127 662.06118 -481.67184 -564.15314 -486.22034 0 1646600 -486.22114 -486.22114 -1.1966485 11.358144 11.075115 -26.023205 -486.22114 0 1646700 -486.22115 -486.22115 -0.70134794 -1.1875666 -1.3736529 0.45717565 -486.22115 0 1646800 -486.22115 -486.22115 -0.44854922 0.25654731 -1.4034636 -0.19873139 -486.22115 0 1646900 -486.22115 -486.22115 -0.02243771 -0.0080239616 -0.081202841 0.021913672 -486.22115 0 1647000 -486.22115 -486.22115 -0.003317614 -0.004202204 -0.0030575783 -0.0026930597 -486.22115 0 1647100 -486.22115 -486.22115 -0.00044562864 -0.00055533861 0.00014107454 -0.00092262185 -486.22115 0 1647200 -486.22115 -486.22115 -2.3862185e-05 -2.8498763e-05 -1.4636716e-05 -2.8451076e-05 -486.22115 0 1647300 -486.22115 -486.22115 -6.9022273e-08 -7.6727276e-08 -8.7526057e-08 -4.2813486e-08 -486.22115 0 1647400 -486.22115 -486.22115 2.7375758e-09 5.814116e-09 -3.7077259e-09 6.1063373e-09 -486.22115 0 1647430 -486.22115 -486.22115 7.9850648e-10 5.2044595e-10 -3.6573848e-10 2.240812e-09 -486.22115 0 Loop time of 18.1584 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.220335927 -486.221153784 -486.221153784 Force two-norm initial, final = 0.805109 3.39511e-12 Force max component initial, final = 0.526136 1.78089e-12 Final line search alpha, max atom move = 1 1.78089e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 88.21 Neigh | 0.53652 | 0.53652 | 0.53652 | 0.0 | 2.95 Comm | 0.50045 | 0.50045 | 0.50045 | 0.0 | 2.76 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.01 Other | | 1.102 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1647430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647430 -486.28732 -486.28732 -122.58651 824.96716 -588.57021 -604.15648 -486.28732 0 1647500 -486.28833 -486.28833 -95.294003 -135.15289 -61.355764 -89.373357 -486.28833 0 1647600 -486.28834 -486.28834 -0.14696021 -0.13691783 0.16780689 -0.4717697 -486.28834 0 1647700 -486.28834 -486.28834 0.0037718454 0.23086587 0.048845718 -0.26839605 -486.28834 0 1647800 -486.28834 -486.28834 -0.11157749 0.16068053 -0.41987575 -0.075537253 -486.28834 0 1647900 -486.28834 -486.28834 0.00069827813 -0.011775209 -0.011280562 0.025150605 -486.28834 0 1648000 -486.28834 -486.28834 -0.0032134735 -0.0062645447 -0.00177564 -0.0016002359 -486.28834 0 1648100 -486.28834 -486.28834 -0.00055565551 -9.5044718e-05 0.00026506081 -0.0018369826 -486.28834 0 1648200 -486.28834 -486.28834 -6.233861e-07 7.9140548e-06 -9.676633e-06 -1.0758006e-07 -486.28834 0 1648242 -486.28834 -486.28834 3.2607837e-08 -1.8592901e-09 5.0185082e-08 4.9497718e-08 -486.28834 0 Loop time of 16.1139 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.287317671 -486.288337248 -486.288337248 Force two-norm initial, final = 0.952917 5.62996e-11 Force max component initial, final = 0.655546 3.98847e-11 Final line search alpha, max atom move = 1 3.98847e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.348 | 14.348 | 14.348 | 0.0 | 89.04 Neigh | 0.43948 | 0.43948 | 0.43948 | 0.0 | 2.73 Comm | 0.49945 | 0.49945 | 0.49945 | 0.0 | 3.10 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.042643 | 0.042643 | 0.042643 | 0.0 | 0.26 Other | | 0.7841 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1648242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648242 -486.35267 -486.35267 -155.26116 886.04976 -705.54187 -646.29137 -486.35267 0 1648300 -486.35373 -486.35373 -1.6187496 -1.2742421 -12.418322 8.8363155 -486.35373 0 1648400 -486.35376 -486.35376 2.4704168 4.0311806 1.4145885 1.9654813 -486.35376 0 1648500 -486.35376 -486.35376 -0.74870779 -0.043969654 0.28892026 -2.491074 -486.35376 0 1648600 -486.35376 -486.35376 0.08273874 0.17092616 0.030181374 0.047108684 -486.35376 0 1648700 -486.35376 -486.35376 0.0043041242 0.0039715524 0.0050644678 0.0038763524 -486.35376 0 1648800 -486.35376 -486.35376 0.00016399818 0.00021689522 -3.4733555e-05 0.00030983286 -486.35376 0 1648900 -486.35376 -486.35376 4.4554668e-07 5.0297317e-07 3.4475288e-07 4.8891397e-07 -486.35376 0 1648957 -486.35376 -486.35376 -2.7408055e-09 -4.2361555e-09 -7.0460593e-10 -3.2816552e-09 -486.35376 0 Loop time of 14.2656 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.352671684 -486.353757222 -486.353757222 Force two-norm initial, final = 1.0496 2.16728e-11 Force max component initial, final = 0.704033 5.78781e-12 Final line search alpha, max atom move = 1 5.78781e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.581 | 12.581 | 12.581 | 0.0 | 88.19 Neigh | 0.42879 | 0.42879 | 0.42879 | 0.0 | 3.01 Comm | 0.38926 | 0.38926 | 0.38926 | 0.0 | 2.73 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 0.8642 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1648957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648957 -486.40574 -486.40574 -100.43022 974.02296 -789.30269 -486.01094 -486.40574 0 1649000 -486.40652 -486.40652 -25.285355 -27.630991 -24.712582 -23.512494 -486.40652 0 1649100 -486.40655 -486.40655 1.3221152 2.4154963 1.5404183 0.010430873 -486.40655 0 1649200 -486.40655 -486.40655 0.1778403 0.64862718 0.43749309 -0.55259936 -486.40655 0 1649300 -486.40655 -486.40655 0.065936873 0.15155947 0.1550537 -0.10880255 -486.40655 0 1649400 -486.40655 -486.40655 -0.0049696167 -0.00061473317 -0.0033440618 -0.010950055 -486.40655 0 1649500 -486.40655 -486.40655 -2.0124668e-07 -6.8839271e-07 1.0155041e-06 -9.3085139e-07 -486.40655 0 1649600 -486.40655 -486.40655 -7.1829507e-08 -9.499373e-08 -8.9335182e-08 -3.1159608e-08 -486.40655 0 1649666 -486.40655 -486.40655 -4.4702156e-09 6.8468793e-09 -9.5871528e-09 -1.0670373e-08 -486.40655 0 Loop time of 14.0406 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.405739406 -486.406546194 -486.406546194 Force two-norm initial, final = 1.07672 1.37239e-11 Force max component initial, final = 0.773868 8.47835e-12 Final line search alpha, max atom move = 1 8.47835e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 89.94 Neigh | 0.27174 | 0.27174 | 0.27174 | 0.0 | 1.94 Comm | 0.24077 | 0.24077 | 0.24077 | 0.0 | 1.71 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.8983 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1649666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649666 -486.43468 -486.43468 -83.196678 917.82167 -862.37502 -305.03669 -486.43468 0 1649700 -486.43513 -486.43513 20.74095 34.62635 -6.43553 34.032031 -486.43513 0 1649800 -486.43515 -486.43515 -4.7001128 -5.892388 -10.37345 2.1654998 -486.43515 0 1649900 -486.43515 -486.43515 0.35404479 0.5495805 0.60076131 -0.088207423 -486.43515 0 1650000 -486.43515 -486.43515 0.43972051 0.6420037 0.34643291 0.33072492 -486.43515 0 1650100 -486.43515 -486.43515 -0.011645876 -0.0017286543 -0.016459728 -0.016749247 -486.43515 0 1650164 -486.43515 -486.43515 -0.00016324993 -0.00073162237 8.2933616e-05 0.00015893896 -486.43515 0 Loop time of 9.96065 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 = -486.434684964 -486.435150086 -486.435150086 Force two-norm initial, final = 1.03238 6.34861e-07 Force max component initial, final = 0.729175 5.80996e-07 Final line search alpha, max atom move = 1 5.80996e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7793 | 8.7793 | 8.7793 | 0.0 | 88.14 Neigh | 0.2603 | 0.2603 | 0.2603 | 0.0 | 2.61 Comm | 0.28058 | 0.28058 | 0.28058 | 0.0 | 2.82 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.6391 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1650164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650164 -486.42794 -486.42794 15.093369 862.09134 -884.11279 67.301564 -486.42794 0 1650200 -486.42822 -486.42822 0.044657398 0.25423504 0.67453825 -0.79480109 -486.42822 0 1650300 -486.42822 -486.42822 -1.2146914 -1.2347468 -0.92533454 -1.4839929 -486.42822 0 1650400 -486.42823 -486.42823 -0.16427672 -0.2124305 -0.047693085 -0.23270658 -486.42823 0 1650500 -486.42823 -486.42823 -0.00080456433 -0.00049393353 -0.0051033325 0.003183573 -486.42823 0 1650600 -486.42823 -486.42823 -5.4492746e-06 4.7413296e-06 -1.2217534e-05 -8.8716197e-06 -486.42823 0 1650700 -486.42823 -486.42823 8.8987031e-09 1.2168139e-08 5.8440149e-09 8.6839556e-09 -486.42823 0 1650754 -486.42823 -486.42823 6.3463441e-10 1.142843e-09 2.7496948e-09 -1.9886346e-09 -486.42823 0 Loop time of 11.5733 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 = -486.427937518 -486.428225025 -486.428225025 Force two-norm initial, final = 0.983083 8.13386e-12 Force max component initial, final = 0.702363 2.54113e-12 Final line search alpha, max atom move = 1 2.54113e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 91.11 Neigh | 0.1036 | 0.1036 | 0.1036 | 0.0 | 0.90 Comm | 0.31026 | 0.31026 | 0.31026 | 0.0 | 2.68 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.6139 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1650754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650754 -486.37665 -486.37665 111.10399 692.23984 -863.09159 504.16372 -486.37665 0 1650800 -486.3774 -486.3774 -61.008959 -4.6775703 -26.263777 -152.08553 -486.3774 0 1650900 -486.37743 -486.37743 -1.8460478 2.9608997 -3.447712 -5.0513311 -486.37743 0 1651000 -486.37743 -486.37743 2.6818437 1.577319 4.3522691 2.115943 -486.37743 0 1651100 -486.37743 -486.37743 -0.11263379 -0.50542404 -0.76173681 0.92925949 -486.37743 0 1651195 -486.37743 -486.37743 -0.011052654 0.082471759 -0.066689399 -0.048940322 -486.37743 0 Loop time of 8.89468 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.376649504 -486.377431334 -486.377431334 Force two-norm initial, final = 0.975775 0.000121291 Force max component initial, final = 0.685669 6.55044e-05 Final line search alpha, max atom move = 1 6.55044e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7834 | 7.7834 | 7.7834 | 0.0 | 87.51 Neigh | 0.2928 | 0.2928 | 0.2928 | 0.0 | 3.29 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 1.96 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.6429 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1651195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651195 -486.27714 -486.27714 215.24606 487.31544 -813.87663 972.29938 -486.27714 0 1651200 -486.27859 -486.27859 -142.78185 -271.75412 -53.227384 -103.36403 -486.27859 0 1651300 -486.27935 -486.27935 11.259251 5.3389747 -10.78738 39.226159 -486.27935 0 1651400 -486.27936 -486.27936 0.16131068 0.42325154 0.23676242 -0.17608192 -486.27936 0 1651500 -486.27936 -486.27936 0.1850471 1.8100839 -1.1962505 -0.058692064 -486.27936 0 1651600 -486.27936 -486.27936 -0.012578424 -0.011090636 0.0023379578 -0.028982595 -486.27936 0 1651700 -486.27936 -486.27936 0.00027735378 -0.0018240309 -0.00091159861 0.0035676909 -486.27936 0 1651800 -486.27936 -486.27936 -8.7557472e-06 -7.271529e-06 -7.3703428e-06 -1.162537e-05 -486.27936 0 1651900 -486.27936 -486.27936 1.1001102e-08 -2.6481637e-08 3.0389123e-08 2.9095821e-08 -486.27936 0 1651987 -486.27936 -486.27936 1.4933366e-09 2.7093951e-09 1.6998083e-09 7.0806525e-11 -486.27936 0 Loop time of 15.93 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 = -486.277136096 -486.279363409 -486.279363409 Force two-norm initial, final = 1.11124 5.53181e-12 Force max component initial, final = 0.772473 2.15245e-12 Final line search alpha, max atom move = 1 2.15245e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 87.30 Neigh | 0.54418 | 0.54418 | 0.54418 | 0.0 | 3.42 Comm | 0.46354 | 0.46354 | 0.46354 | 0.0 | 2.91 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.01 Other | | 1.013 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 1651987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651987 -486.13145 -486.13145 342.00884 281.28307 -720.32976 1465.0732 -486.13145 0 1652000 -486.13525 -486.13525 283.15374 300.14976 144.96761 404.34387 -486.13525 0 1652100 -486.13606 -486.13606 1.0558661 1.8632734 -0.8391464 2.1434713 -486.13606 0 1652200 -486.13607 -486.13607 -1.1975969 5.1491755 -3.4710483 -5.2709178 -486.13607 0 1652300 -486.13607 -486.13607 -0.17781663 -0.77921522 0.21288052 0.032884811 -486.13607 0 1652400 -486.13607 -486.13607 5.0572286e-05 5.7537669e-05 2.0004858e-05 7.4174332e-05 -486.13607 0 1652500 -486.13607 -486.13607 2.4996736e-08 2.5057438e-08 -5.7119072e-08 1.0705184e-07 -486.13607 0 1652600 -486.13607 -486.13607 8.8701676e-10 1.5904612e-08 -1.5343472e-08 2.0999103e-09 -486.13607 0 1652700 -486.13607 -486.13607 -5.3760132e-09 -5.0657205e-09 -1.0653444e-08 -4.0887507e-10 -486.13607 0 1652747 -486.13607 -486.13607 4.3077301e-09 1.1552545e-10 3.5771505e-09 9.2305143e-09 -486.13607 0 Loop time of 15.4209 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 = -486.131451202 -486.136067298 -486.136067298 Force two-norm initial, final = 1.37348 9.36853e-12 Force max component initial, final = 1.16411 7.33296e-12 Final line search alpha, max atom move = 1 7.33296e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 86.77 Neigh | 0.74569 | 0.74569 | 0.74569 | 0.0 | 4.84 Comm | 0.40061 | 0.40061 | 0.40061 | 0.0 | 2.60 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.8917 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1652747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652747 -485.94728 -485.94728 419.80817 21.455286 -635.1086 1873.0778 -485.94728 0 1652800 -485.95433 -485.95433 -6.513198 -5.7806502 -1.3633001 -12.395644 -485.95433 0 1652900 -485.95457 -485.95457 -1.6909588 -0.84034658 -1.1142682 -3.1182618 -485.95457 0 1653000 -485.95458 -485.95458 -0.77842734 -0.63503401 -0.27528559 -1.4249624 -485.95458 0 1653100 -485.95458 -485.95458 0.038879403 -0.26102857 0.14734577 0.230321 -485.95458 0 1653200 -485.95458 -485.95458 -0.00019786874 -0.00022798636 -0.00017620139 -0.00018941845 -485.95458 0 1653209 -485.95458 -485.95458 0.00057283021 0.00052941285 0.00073222066 0.00045685712 -485.95458 0 Loop time of 9.76304 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.947278578 -485.954580943 -485.954580943 Force two-norm initial, final = 1.65009 8.517e-07 Force max component initial, final = 1.48859 5.82157e-07 Final line search alpha, max atom move = 1 5.82157e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0074 | 8.0074 | 8.0074 | 0.0 | 82.02 Neigh | 0.83903 | 0.83903 | 0.83903 | 0.0 | 8.59 Comm | 0.33337 | 0.33337 | 0.33337 | 0.0 | 3.41 Output | 0.041091 | 0.041091 | 0.041091 | 0.0 | 0.42 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01 Other | | 0.5412 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 99 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 : 1653209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653209 -485.73586 -485.73586 472.61797 -218.99894 -542.72392 2179.5768 -485.73586 0 1653300 -485.74539 -485.74539 -7.6887722 -42.928801 44.757582 -24.895098 -485.74539 0 1653400 -485.74546 -485.74546 -1.5726678 -7.2678008 5.4440635 -2.8942662 -485.74546 0 1653500 -485.74546 -485.74546 -1.3833049 -2.1721548 -0.82707991 -1.1506798 -485.74546 0 1653600 -485.74546 -485.74546 0.046014102 0.30270908 0.2377844 -0.40245117 -485.74546 0 1653683 -485.74546 -485.74546 0.15075429 0.1802999 0.16489804 0.10706492 -485.74546 0 Loop time of 9.94736 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.735859484 -485.745458782 -485.745458782 Force two-norm initial, final = 1.88665 0.000229477 Force max component initial, final = 1.73259 0.000143386 Final line search alpha, max atom move = 1 0.000143386 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1566 | 8.1566 | 8.1566 | 0.0 | 82.00 Neigh | 0.73317 | 0.73317 | 0.73317 | 0.0 | 7.37 Comm | 0.26834 | 0.26834 | 0.26834 | 0.0 | 2.70 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.01 Other | | 0.788 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 98 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 : 1653683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653683 -485.50982 -485.50982 495.65926 -449.41432 -441.73191 2378.124 -485.50982 0 1653700 -485.51925 -485.51925 24.509913 49.200054 -73.687164 98.01685 -485.51925 0 1653800 -485.52087 -485.52087 -11.131205 2.570641 -37.598219 1.6339619 -485.52087 0 1653900 -485.52088 -485.52088 -1.7803844 -4.1185273 -2.8236794 1.6010533 -485.52088 0 1654000 -485.52088 -485.52088 -0.69205386 -1.0011739 -1.921162 0.8461743 -485.52088 0 1654100 -485.52088 -485.52088 0.013894316 -0.0014373575 0.083262792 -0.040142487 -485.52088 0 1654200 -485.52088 -485.52088 7.828238e-06 -3.1322379e-05 2.9739005e-05 2.5068088e-05 -485.52088 0 1654258 -485.52088 -485.52088 1.0431446e-05 4.2740104e-05 -1.127013e-05 -1.7563413e-07 -485.52088 0 Loop time of 11.787 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.509822484 -485.52088148 -485.52088148 Force two-norm initial, final = 2.05608 3.62032e-08 Force max component initial, final = 1.89097 3.40024e-08 Final line search alpha, max atom move = 1 3.40024e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9697 | 9.9697 | 9.9697 | 0.0 | 84.58 Neigh | 0.5903 | 0.5903 | 0.5903 | 0.0 | 5.01 Comm | 0.35327 | 0.35327 | 0.35327 | 0.0 | 3.00 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.038027 | 0.038027 | 0.038027 | 0.0 | 0.32 Other | | 0.8355 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1654258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654258 -485.281 -485.281 508.88392 -573.77711 -362.6961 2463.125 -485.281 0 1654300 -485.29207 -485.29207 -7.2391998 -23.722513 54.454093 -52.44918 -485.29207 0 1654400 -485.2925 -485.2925 -6.4118074 -23.695431 1.7803504 2.6796588 -485.2925 0 1654500 -485.2925 -485.2925 -2.229558 -3.0627652 -6.4429251 2.8170163 -485.2925 0 1654600 -485.29251 -485.29251 -1.8728747 -2.2635059 -0.67052205 -2.6845963 -485.29251 0 1654700 -485.29251 -485.29251 0.054999394 0.21961467 0.03599418 -0.090610673 -485.29251 0 1654800 -485.29251 -485.29251 0.018808561 -0.0067534767 0.039469638 0.023709521 -485.29251 0 1654900 -485.29251 -485.29251 2.075216e-05 8.4207598e-05 3.3081954e-06 -2.5259312e-05 -485.29251 0 1655000 -485.29251 -485.29251 4.658496e-07 2.3145028e-07 6.3134924e-07 5.3474927e-07 -485.29251 0 1655100 -485.29251 -485.29251 3.4559099e-09 6.7596501e-09 9.1368076e-09 -5.5287279e-09 -485.29251 0 1655130 -485.29251 -485.29251 3.2776509e-08 2.8153072e-08 4.70372e-08 2.3139256e-08 -485.29251 0 Loop time of 17.5931 on 1 procs for 872 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 = -485.281000943 -485.292505832 -485.292505832 Force two-norm initial, final = 2.13341 4.79652e-11 Force max component initial, final = 1.95916 3.74252e-11 Final line search alpha, max atom move = 1 3.74252e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 87.42 Neigh | 0.46154 | 0.46154 | 0.46154 | 0.0 | 2.62 Comm | 0.49842 | 0.49842 | 0.49842 | 0.0 | 2.83 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.01 Other | | 1.251 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1655130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655130 -485.05948 -485.05948 491.15226 -673.06683 -289.26398 2435.7876 -485.05948 0 1655200 -485.07011 -485.07011 -15.120259 -40.752675 -7.2324442 2.6243417 -485.07011 0 1655300 -485.0704 -485.0704 1.2151479 0.33107815 1.6231737 1.691192 -485.0704 0 1655400 -485.0704 -485.0704 0.38123308 0.71969241 0.64115364 -0.2171468 -485.0704 0 1655500 -485.0704 -485.0704 0.14768457 0.14520237 0.18564558 0.11220577 -485.0704 0 1655600 -485.0704 -485.0704 0.0012999322 0.0044500048 -0.0013351301 0.00078492175 -485.0704 0 1655684 -485.0704 -485.0704 6.0551621e-07 -4.4461941e-05 2.6730559e-06 4.3605434e-05 -485.0704 0 Loop time of 11.3249 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.059480802 -485.0704026 -485.0704026 Force two-norm initial, final = 2.12102 6.13033e-08 Force max component initial, final = 1.93805 3.53966e-08 Final line search alpha, max atom move = 1 3.53966e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7283 | 9.7283 | 9.7283 | 0.0 | 85.90 Neigh | 0.6423 | 0.6423 | 0.6423 | 0.0 | 5.67 Comm | 0.20788 | 0.20788 | 0.20788 | 0.0 | 1.84 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.01 Other | | 0.745 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1655684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655684 -484.853 -484.853 470.97775 -685.03144 -219.28212 2317.2468 -484.853 0 1655700 -484.86107 -484.86107 170.3357 68.553796 210.44531 232.00801 -484.86107 0 1655800 -484.86259 -484.86259 16.190811 18.423697 2.6335905 27.515145 -484.86259 0 1655900 -484.86262 -484.86262 4.4910243 2.8354167 10.44135 0.19630665 -484.86262 0 1656000 -484.86262 -484.86262 0.018738657 0.12511537 -0.12947828 0.060578881 -484.86262 0 1656100 -484.86262 -484.86262 0.0024002419 0.0029634085 0.0046860027 -0.00044868532 -484.86262 0 1656200 -484.86262 -484.86262 3.0973015e-07 -2.8141905e-06 -1.9614694e-06 5.7048503e-06 -484.86262 0 1656232 -484.86262 -484.86262 7.2006942e-07 -5.8967297e-06 4.7284257e-06 3.3285123e-06 -484.86262 0 Loop time of 11.2661 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.85299671 -484.862615967 -484.862615967 Force two-norm initial, final = 2.02103 7.34531e-09 Force max component initial, final = 1.84434 4.6959e-09 Final line search alpha, max atom move = 1 4.6959e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6973 | 9.6973 | 9.6973 | 0.0 | 86.08 Neigh | 0.60226 | 0.60226 | 0.60226 | 0.0 | 5.35 Comm | 0.28947 | 0.28947 | 0.28947 | 0.0 | 2.57 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.01 Other | | 0.6755 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1656232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656232 -484.66764 -484.66764 434.9513 -659.4898 -152.78522 2117.1289 -484.66764 0 1656300 -484.67532 -484.67532 41.897745 -12.02249 45.62113 92.094594 -484.67532 0 1656400 -484.67546 -484.67546 -22.607225 -6.0156242 -46.610996 -15.195055 -484.67546 0 1656500 -484.67547 -484.67547 2.0154546 10.069667 -4.7777557 0.75445307 -484.67547 0 1656600 -484.67547 -484.67547 -0.6219777 -0.062443227 -1.1567797 -0.64671014 -484.67547 0 1656660 -484.67547 -484.67547 0.0015097181 0.035584749 -0.041091721 0.010036126 -484.67547 0 Loop time of 9.11367 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.667641938 -484.675471727 -484.675471727 Force two-norm initial, final = 1.84959 4.97431e-05 Force max component initial, final = 1.68561 3.27241e-05 Final line search alpha, max atom move = 1 3.27241e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3343 | 7.3343 | 7.3343 | 0.0 | 80.48 Neigh | 0.80981 | 0.80981 | 0.80981 | 0.0 | 8.89 Comm | 0.36332 | 0.36332 | 0.36332 | 0.0 | 3.99 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.6051 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1656660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656660 -484.50768 -484.50768 374.95211 -608.89399 -113.2042 1846.9545 -484.50768 0 1656700 -484.51329 -484.51329 -5.5815585 17.361776 -15.882541 -18.223911 -484.51329 0 1656800 -484.51355 -484.51355 4.4884426 3.7676052 7.518003 2.1797195 -484.51355 0 1656900 -484.51355 -484.51355 -0.20286076 -0.69839743 -1.4430631 1.5328782 -484.51355 0 1657000 -484.51355 -484.51355 0.10855393 -0.30048242 0.53692147 0.08922275 -484.51355 0 1657100 -484.51355 -484.51355 0.0056915675 0.0051633802 0.00057390838 0.011337414 -484.51355 0 1657200 -484.51355 -484.51355 9.6221262e-05 8.2596062e-05 0.00010465409 0.00010141363 -484.51355 0 1657300 -484.51355 -484.51355 1.4161305e-06 1.2826306e-06 1.3050864e-06 1.6606745e-06 -484.51355 0 1657400 -484.51355 -484.51355 -1.3332039e-08 5.8825703e-09 -8.2643987e-11 -4.5796043e-08 -484.51355 0 1657500 -484.51355 -484.51355 -7.3089366e-08 -3.7766515e-08 -1.3393145e-07 -4.7570135e-08 -484.51355 0 1657533 -484.51355 -484.51355 2.5733334e-08 -1.7340086e-08 1.4758226e-08 7.9781863e-08 -484.51355 0 Loop time of 17.3207 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.507676241 -484.513550302 -484.513550302 Force two-norm initial, final = 1.61959 6.969e-11 Force max component initial, final = 1.47095 6.35331e-11 Final line search alpha, max atom move = 1 6.35331e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 87.59 Neigh | 0.57438 | 0.57438 | 0.57438 | 0.0 | 3.32 Comm | 0.32997 | 0.32997 | 0.32997 | 0.0 | 1.91 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 1.242 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1657533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657533 -484.3762 -484.3762 293.75908 -542.82761 -99.185833 1523.2907 -484.3762 0 1657600 -484.38004 -484.38004 54.162241 75.896758 109.08448 -22.494517 -484.38004 0 1657700 -484.38017 -484.38017 7.3228594 3.1209219 6.5621686 12.285488 -484.38017 0 1657800 -484.38017 -484.38017 -0.15810442 -2.2632832 -1.3100345 3.0990045 -484.38017 0 1657900 -484.38017 -484.38017 -1.0753184 0.85459839 -1.9171721 -2.1633816 -484.38017 0 1657974 -484.38017 -484.38017 0.021682962 0.013417282 0.031599223 0.020032381 -484.38017 0 Loop time of 9.42041 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 = -484.376198334 -484.380169658 -484.380169658 Force two-norm initial, final = 1.34588 3.34314e-05 Force max component initial, final = 1.21351 2.51772e-05 Final line search alpha, max atom move = 1 2.51772e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6322 | 7.6322 | 7.6322 | 0.0 | 81.02 Neigh | 1.0185 | 1.0185 | 1.0185 | 0.0 | 10.81 Comm | 0.21872 | 0.21872 | 0.21872 | 0.0 | 2.32 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.01 Other | | 0.5498 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 110 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 : 1657974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657974 -484.27501 -484.27501 240.04439 -403.73585 -63.705564 1187.5746 -484.27501 0 1658000 -484.27722 -484.27722 64.454987 86.302995 0.22777415 106.83419 -484.27722 0 1658100 -484.2774 -484.2774 -0.044777978 4.8484189 -11.073817 6.0910641 -484.2774 0 1658200 -484.2774 -484.2774 1.9190033 2.6251261 -0.26532108 3.3972048 -484.2774 0 1658300 -484.2774 -484.2774 1.1460509 1.5685871 1.7922681 0.077297537 -484.2774 0 1658400 -484.2774 -484.2774 -0.09168235 -0.028785661 -0.051112879 -0.19514851 -484.2774 0 1658500 -484.2774 -484.2774 -0.00070519626 -0.00043897044 -2.7028899e-05 -0.0016495895 -484.2774 0 1658600 -484.2774 -484.2774 -5.1818378e-05 3.5518446e-05 -3.7182713e-05 -0.00015379087 -484.2774 0 1658700 -484.2774 -484.2774 5.6862369e-07 4.0568789e-06 -2.2952819e-06 -5.5725877e-08 -484.2774 0 1658800 -484.2774 -484.2774 -3.8861211e-08 -7.5260486e-08 -2.1813818e-08 -1.9509329e-08 -484.2774 0 1658900 -484.2774 -484.2774 -1.6953563e-08 -9.646831e-09 -2.6846771e-08 -1.4367088e-08 -484.2774 0 1658939 -484.2774 -484.2774 3.0932852e-09 4.8983044e-09 9.3350612e-09 -4.9535101e-09 -484.2774 0 Loop time of 19.216 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.27501185 -484.277403825 -484.277403825 Force two-norm initial, final = 1.04302 1.67357e-11 Force max component initial, final = 0.94627 7.43933e-12 Final line search alpha, max atom move = 1 7.43933e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.939 | 16.939 | 16.939 | 0.0 | 88.15 Neigh | 0.59308 | 0.59308 | 0.59308 | 0.0 | 3.09 Comm | 0.38167 | 0.38167 | 0.38167 | 0.0 | 1.99 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 0.01 Other | | 1.3 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7321 ave 7321 max 7321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1658939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658939 -484.2057 -484.2057 169.6132 -276.02487 -40.721866 825.58634 -484.2057 0 1659000 -484.20682 -484.20682 -2.9068005 -3.5605088 -6.3616115 1.2017188 -484.20682 0 1659100 -484.20685 -484.20685 -0.92068953 -2.1958575 -1.3334535 0.76724233 -484.20685 0 1659200 -484.20685 -484.20685 -0.27555599 0.068269213 -0.94867391 0.05373673 -484.20685 0 1659300 -484.20685 -484.20685 -0.037505266 -0.39797974 0.20529464 0.0801693 -484.20685 0 1659400 -484.20685 -484.20685 0.0058919942 0.0030678901 0.0092060546 0.0054020378 -484.20685 0 1659500 -484.20685 -484.20685 7.8416293e-05 0.00015235809 -8.6829095e-06 9.1573697e-05 -484.20685 0 1659600 -484.20685 -484.20685 8.1665739e-08 1.5214766e-06 -1.477629e-06 2.0114961e-07 -484.20685 0 1659666 -484.20685 -484.20685 5.1916588e-08 9.4714193e-07 -6.4552411e-07 -1.4586806e-07 -484.20685 0 Loop time of 14.249 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 = -484.205702823 -484.206847047 -484.206847047 Force two-norm initial, final = 0.723499 9.35245e-10 Force max component initial, final = 0.657957 7.5498e-10 Final line search alpha, max atom move = 1 7.5498e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.5 | 12.5 | 12.5 | 0.0 | 87.72 Neigh | 0.34144 | 0.34144 | 0.34144 | 0.0 | 2.40 Comm | 0.36163 | 0.36163 | 0.36163 | 0.0 | 2.54 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 1.044 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1659666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659666 -484.16874 -484.16874 110.55642 -126.38117 -19.910272 477.9607 -484.16874 0 1659700 -484.16909 -484.16909 -5.5749885 11.070215 -30.131425 2.3362445 -484.16909 0 1659800 -484.16911 -484.16911 -1.2325163 0.18289342 -8.510107 4.6296648 -484.16911 0 1659900 -484.16911 -484.16911 -0.26669445 -0.97333057 -0.21666445 0.38991168 -484.16911 0 1660000 -484.16911 -484.16911 -0.43279587 -1.8923566 1.1028496 -0.50888063 -484.16911 0 1660100 -484.16911 -484.16911 -0.014761414 -0.029093332 -0.016057214 0.00086630305 -484.16911 0 1660200 -484.16911 -484.16911 -0.0034748291 -0.0027405203 -0.0041936048 -0.0034903623 -484.16911 0 1660272 -484.16911 -484.16911 -9.7651334e-05 0.00063694276 3.4822351e-05 -0.00096471911 -484.16911 0 Loop time of 11.8642 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.168740167 -484.169111189 -484.169111189 Force two-norm initial, final = 0.409846 1.14861e-06 Force max component initial, final = 0.380963 7.68927e-07 Final line search alpha, max atom move = 1 7.68927e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 89.73 Neigh | 0.1627 | 0.1627 | 0.1627 | 0.0 | 1.37 Comm | 0.38315 | 0.38315 | 0.38315 | 0.0 | 3.23 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.6706 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1660272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660272 -484.16457 -484.16457 10.224608 -17.258626 -3.7843627 51.716811 -484.16457 0 1660300 -484.16459 -484.16459 -2.008364 0.13716109 0.75757588 -6.919829 -484.16459 0 1660400 -484.16459 -484.16459 -1.4631345 -4.7585242 0.45507674 -0.085956011 -484.16459 0 1660500 -484.1646 -484.1646 0.40012839 -1.1394039 0.010453741 2.3293354 -484.1646 0 1660600 -484.1646 -484.1646 0.1047173 0.058774855 -0.43900096 0.69437801 -484.1646 0 1660700 -484.1646 -484.1646 0.0047751977 0.0068369027 0.002927487 0.0045612033 -484.1646 0 1660800 -484.1646 -484.1646 8.0745073e-06 -1.3428631e-05 3.4528272e-06 3.4199325e-05 -484.1646 0 1660900 -484.1646 -484.1646 4.731126e-07 2.2061478e-06 1.8035415e-06 -2.5903514e-06 -484.1646 0 1660999 -484.1646 -484.1646 4.6883518e-09 1.2080967e-09 2.9674059e-10 1.2560218e-08 -484.1646 0 Loop time of 13.9117 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.16457157 -484.164595291 -484.164595291 Force two-norm initial, final = 0.0524417 1.13037e-11 Force max component initial, final = 0.0412247 1.0012e-11 Final line search alpha, max atom move = 1 1.0012e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 91.48 Neigh | 0.031655 | 0.031655 | 0.031655 | 0.0 | 0.23 Comm | 0.3901 | 0.3901 | 0.3901 | 0.0 | 2.80 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.01 Other | | 0.7617 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1660999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660999 -484.19292 -484.19292 -72.010941 113.22313 8.6806474 -337.93661 -484.19292 0 1661000 -484.19293 -484.19293 45.439906 60.04062 29.615162 46.663935 -484.19293 0 1661100 -484.19312 -484.19312 -6.0580217 5.3072423 -4.9546435 -18.526664 -484.19312 0 1661200 -484.19313 -484.19313 0.16668205 -0.46654343 0.11805082 0.84853875 -484.19313 0 1661300 -484.19313 -484.19313 0.35627384 -0.70224434 1.2477302 0.52333564 -484.19313 0 1661400 -484.19313 -484.19313 -0.52290104 -0.5321993 -0.2093892 -0.82711461 -484.19313 0 1661500 -484.19313 -484.19313 0.041409798 0.099405948 0.023013613 0.0018098322 -484.19313 0 1661600 -484.19313 -484.19313 0.041561659 0.047805026 0.0091882172 0.067691735 -484.19313 0 1661700 -484.19313 -484.19313 0.0087766715 -0.00094981939 0.0074775855 0.019802248 -484.19313 0 1661800 -484.19313 -484.19313 2.2681592e-05 8.1987842e-05 -1.454877e-05 6.0570376e-07 -484.19313 0 1661875 -484.19313 -484.19313 -1.6268187e-07 -3.4481865e-07 -2.3476042e-08 -1.1975091e-07 -484.19313 0 Loop time of 16.9709 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.192916856 -484.193125299 -484.193125299 Force two-norm initial, final = 0.296515 2.9706e-10 Force max component initial, final = 0.269379 2.74842e-10 Final line search alpha, max atom move = 1 2.74842e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.101 | 15.101 | 15.101 | 0.0 | 88.98 Neigh | 0.25655 | 0.25655 | 0.25655 | 0.0 | 1.51 Comm | 0.54339 | 0.54339 | 0.54339 | 0.0 | 3.20 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 0.01 Other | | 1.068 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1661875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661875 -484.25366 -484.25366 -148.7864 240.55097 24.001265 -710.91143 -484.25366 0 1661900 -484.25441 -484.25441 -4.8545311 17.50465 70.018647 -102.08689 -484.25441 0 1662000 -484.25453 -484.25453 -0.20693574 -1.7838018 -5.3789787 6.5419732 -484.25453 0 1662100 -484.25453 -484.25453 0.90286411 1.212419 1.9941362 -0.49796283 -484.25453 0 1662200 -484.25453 -484.25453 -1.4982165 -0.77620847 -2.2886221 -1.429819 -484.25453 0 1662300 -484.25453 -484.25453 0.0061402057 -0.021647629 0.024932698 0.015135549 -484.25453 0 1662400 -484.25453 -484.25453 -3.020819e-05 0.00020074084 -0.00036394565 7.2580235e-05 -484.25453 0 1662500 -484.25453 -484.25453 -8.891841e-06 6.1681303e-06 -3.8595947e-05 5.7522938e-06 -484.25453 0 1662600 -484.25453 -484.25453 7.5478563e-07 1.0523998e-07 -4.122597e-07 2.5713766e-06 -484.25453 0 1662674 -484.25453 -484.25453 3.6042539e-08 -1.7931408e-08 7.9425985e-08 4.663304e-08 -484.25453 0 Loop time of 15.6674 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.253656173 -484.254529627 -484.254529627 Force two-norm initial, final = 0.62291 1.16512e-10 Force max component initial, final = 0.566658 6.33041e-11 Final line search alpha, max atom move = 1 6.33041e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 86.19 Neigh | 0.45948 | 0.45948 | 0.45948 | 0.0 | 2.93 Comm | 0.51049 | 0.51049 | 0.51049 | 0.0 | 3.26 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.01 Other | | 1.191 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 1662674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662674 -484.34632 -484.34632 -231.34439 339.46448 41.757276 -1075.2549 -484.34632 0 1662700 -484.34808 -484.34808 -41.358209 -6.0918715 -74.997256 -42.9855 -484.34808 0 1662800 -484.34833 -484.34833 -1.0197636 -0.11848248 -0.70393449 -2.2368738 -484.34833 0 1662900 -484.34833 -484.34833 -0.18942682 2.2131092 -1.6234624 -1.1579273 -484.34833 0 1663000 -484.34833 -484.34833 0.041505893 0.30841749 -0.090292095 -0.093607716 -484.34833 0 1663100 -484.34833 -484.34833 -0.0021663195 -0.047869402 -0.038156812 0.079527255 -484.34833 0 1663200 -484.34833 -484.34833 -0.00036174501 -0.00051687677 -0.00026591085 -0.00030244739 -484.34833 0 1663300 -484.34833 -484.34833 2.252373e-05 9.262025e-05 9.3409755e-05 -0.00011845882 -484.34833 0 1663400 -484.34833 -484.34833 1.5509859e-06 3.9503575e-06 8.569195e-08 6.1690828e-07 -484.34833 0 1663500 -484.34833 -484.34833 -3.7566428e-09 -1.2763778e-08 1.2706913e-09 2.2315805e-10 -484.34833 0 1663549 -484.34833 -484.34833 1.1010165e-08 2.0887688e-08 2.0972311e-09 1.0045576e-08 -484.34833 0 Loop time of 17.0884 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.34631505 -484.348326881 -484.348326881 Force two-norm initial, final = 0.935855 1.88058e-11 Force max component initial, final = 0.856973 1.66429e-11 Final line search alpha, max atom move = 1 1.66429e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.001 | 15.001 | 15.001 | 0.0 | 87.78 Neigh | 0.46055 | 0.46055 | 0.46055 | 0.0 | 2.70 Comm | 0.43036 | 0.43036 | 0.43036 | 0.0 | 2.52 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.01 Other | | 1.194 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1663549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663549 -484.47002 -484.47002 -290.04897 461.5931 68.47376 -1400.2138 -484.47002 0 1663600 -484.47327 -484.47327 113.3419 187.06349 24.005878 128.95633 -484.47327 0 1663700 -484.47348 -484.47348 3.8761846 4.8597377 2.0087717 4.7600444 -484.47348 0 1663800 -484.47348 -484.47348 0.27964379 1.5507189 -0.72385885 0.012071324 -484.47348 0 1663900 -484.47349 -484.47349 0.4404268 0.45580913 0.19851845 0.66695284 -484.47349 0 1664000 -484.47349 -484.47349 0.44557999 0.54953601 0.4061724 0.38103155 -484.47349 0 1664100 -484.47349 -484.47349 0.036056367 0.046246492 0.027544195 0.034378413 -484.47349 0 1664200 -484.47349 -484.47349 0.064413268 0.041936234 0.10695463 0.044348939 -484.47349 0 1664300 -484.47349 -484.47349 1.9188186e-05 -5.0230502e-06 2.5080307e-05 3.75073e-05 -484.47349 0 1664400 -484.47349 -484.47349 -7.0228938e-08 -7.682482e-08 -9.8083427e-08 -3.5778567e-08 -484.47349 0 1664500 -484.47349 -484.47349 -1.9347411e-08 -1.2866957e-08 -2.5733749e-08 -1.9441527e-08 -484.47349 0 1664599 -484.47349 -484.47349 9.5692111e-10 5.529476e-09 -3.7240403e-09 1.0653276e-09 -484.47349 0 Loop time of 20.5416 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.470019153 -484.473485185 -484.473485185 Force two-norm initial, final = 1.22434 6.60548e-12 Force max component initial, final = 1.11576 4.4046e-12 Final line search alpha, max atom move = 1 4.4046e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 88.54 Neigh | 0.44405 | 0.44405 | 0.44405 | 0.0 | 2.16 Comm | 0.46647 | 0.46647 | 0.46647 | 0.0 | 2.27 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.01 Other | | 1.441 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1664599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664599 -484.62302 -484.62302 -331.04134 566.98799 104.83397 -1664.946 -484.62302 0 1664600 -484.62343 -484.62343 218.17996 278.35906 141.438 234.74281 -484.62343 0 1664700 -484.62804 -484.62804 -11.830757 24.103397 -40.469381 -19.126286 -484.62804 0 1664800 -484.62812 -484.62812 0.85398575 1.9482724 0.8180437 -0.20435881 -484.62812 0 1664900 -484.62813 -484.62813 0.24076117 -0.070149212 0.68154831 0.11088443 -484.62813 0 1664987 -484.62813 -484.62813 0.020798128 -0.008819303 0.00020601553 0.07100767 -484.62813 0 Loop time of 8.35473 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 = -484.623020085 -484.628125817 -484.628125817 Force two-norm initial, final = 1.46363 9.18069e-05 Force max component initial, final = 1.32641 5.65756e-05 Final line search alpha, max atom move = 1 5.65756e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5139 | 6.5139 | 6.5139 | 0.0 | 77.97 Neigh | 0.87929 | 0.87929 | 0.87929 | 0.0 | 10.52 Comm | 0.33251 | 0.33251 | 0.33251 | 0.0 | 3.98 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.037671 | 0.037671 | 0.037671 | 0.0 | 0.45 Other | | 0.5912 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 112 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 : 1664987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664987 -484.80204 -484.80204 -394.73816 607.42404 131.58932 -1923.2278 -484.80204 0 1665000 -484.80742 -484.80742 -188.36485 127.57068 -336.5616 -356.10361 -484.80742 0 1665100 -484.80901 -484.80901 -23.823494 -9.487686 -31.282287 -30.700508 -484.80901 0 1665200 -484.80903 -484.80903 -4.7880093 -8.4579642 0.52565777 -6.4317215 -484.80903 0 1665300 -484.80903 -484.80903 0.75104696 0.32346777 0.45060665 1.4790665 -484.80903 0 1665400 -484.80903 -484.80903 -0.091979164 -0.16589207 -0.089375836 -0.020669582 -484.80903 0 1665500 -484.80903 -484.80903 -0.11640488 -0.16555824 -0.21211569 0.028459303 -484.80903 0 1665600 -484.80903 -484.80903 -0.016231723 -0.063784605 -0.031253473 0.04634291 -484.80903 0 1665700 -484.80903 -484.80903 0.090977269 0.044057105 0.14896565 0.079909055 -484.80903 0 1665800 -484.80903 -484.80903 0.0072362061 0.00016295647 0.002543797 0.019001865 -484.80903 0 1665900 -484.80903 -484.80903 -0.0047884615 -0.011491462 -0.0050897855 0.0022158632 -484.80903 0 1666000 -484.80903 -484.80903 -0.00014292643 -3.6440125e-05 -3.2459128e-05 -0.00035988005 -484.80903 0 1666100 -484.80903 -484.80903 -2.6585452e-07 1.7067863e-05 7.836494e-06 -2.570192e-05 -484.80903 0 1666200 -484.80903 -484.80903 7.6046322e-10 -2.4862247e-09 1.5825398e-09 3.1850745e-09 -484.80903 0 1666244 -484.80903 -484.80903 -2.1349931e-09 -1.0768701e-09 -1.7848066e-09 -3.5433027e-09 -484.80903 0 Loop time of 24.7374 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.802035257 -484.809031899 -484.809031899 Force two-norm initial, final = 1.68026 4.45656e-12 Force max component initial, final = 1.53179 2.82247e-12 Final line search alpha, max atom move = 1 2.82247e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 87.77 Neigh | 0.69048 | 0.69048 | 0.69048 | 0.0 | 2.79 Comm | 0.76437 | 0.76437 | 0.76437 | 0.0 | 3.09 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.019075 | 0.019075 | 0.019075 | 0.0 | 0.08 Other | | 1.552 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666244 -485.00356 -485.00356 -428.94369 643.62519 184.27224 -2114.7285 -485.00356 0 1666300 -485.0117 -485.0117 16.763042 23.558929 -150.87307 177.60326 -485.0117 0 1666400 -485.01222 -485.01222 0.15174444 -1.1894988 -3.9820447 5.6267769 -485.01222 0 1666500 -485.01222 -485.01222 1.4196541 4.0292851 -1.3926702 1.6223474 -485.01222 0 1666600 -485.01222 -485.01222 0.13692008 1.18056 -0.62078921 -0.14901057 -485.01222 0 1666700 -485.01222 -485.01222 -0.01696419 -0.019705934 -0.019319347 -0.011867288 -485.01222 0 1666800 -485.01222 -485.01222 -1.8745675e-05 -2.6609485e-05 -1.085593e-05 -1.8771609e-05 -485.01222 0 1666900 -485.01222 -485.01222 -1.8650013e-08 -1.5030067e-08 -1.3527356e-08 -2.7392615e-08 -485.01222 0 1666992 -485.01222 -485.01222 -5.6521524e-10 -3.1855885e-09 2.6874313e-09 -1.1974886e-09 -485.01222 0 Loop time of 15.0185 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.003561485 -485.01222025 -485.01222025 Force two-norm initial, final = 1.84528 5.46647e-12 Force max component initial, final = 1.68379 2.53506e-12 Final line search alpha, max atom move = 1 2.53506e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 87.31 Neigh | 0.68309 | 0.68309 | 0.68309 | 0.0 | 4.55 Comm | 0.38794 | 0.38794 | 0.38794 | 0.0 | 2.58 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0016556 | 0.0016556 | 0.0016556 | 0.0 | 0.01 Other | | 0.8332 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 88 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 : 1666992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666992 -485.22214 -485.22214 -479.75995 586.12384 239.7969 -2265.2006 -485.22214 0 1667000 -485.22893 -485.22893 -62.183283 -250.31706 463.86003 -400.09281 -485.22893 0 1667100 -485.23221 -485.23221 8.6990315 4.4732852 7.850985 13.772824 -485.23221 0 1667200 -485.23225 -485.23225 1.2579463 0.63959669 5.1123308 -1.9780885 -485.23225 0 1667300 -485.23226 -485.23226 -0.66321309 0.15128755 -2.4097956 0.26886874 -485.23226 0 1667400 -485.23226 -485.23226 -0.011244689 0.026993841 -0.026382323 -0.034345585 -485.23226 0 1667500 -485.23226 -485.23226 -0.0073118723 0.040822167 -0.060026094 -0.0027316896 -485.23226 0 1667600 -485.23226 -485.23226 -0.0043324682 0.0015999489 0.0011087509 -0.015706104 -485.23226 0 1667700 -485.23226 -485.23226 0.00014233954 0.0028156696 -0.002902564 0.00051391301 -485.23226 0 1667800 -485.23226 -485.23226 -5.3071837e-08 -3.8207559e-07 3.3939173e-08 1.8892091e-07 -485.23226 0 1667900 -485.23226 -485.23226 -1.0259925e-08 -1.0600314e-08 -1.337598e-08 -6.8034819e-09 -485.23226 0 1667931 -485.23226 -485.23226 -4.1586163e-09 -5.5595303e-09 -2.6018693e-09 -4.3144491e-09 -485.23226 0 Loop time of 18.5458 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.222135243 -485.23225684 -485.23225684 Force two-norm initial, final = 1.95825 9.78775e-12 Force max component initial, final = 1.80303 4.42268e-12 Final line search alpha, max atom move = 1 4.42268e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.209 | 16.209 | 16.209 | 0.0 | 87.40 Neigh | 0.70625 | 0.70625 | 0.70625 | 0.0 | 3.81 Comm | 0.38548 | 0.38548 | 0.38548 | 0.0 | 2.08 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.12 Other | | 1.223 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1667931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667931 -485.45069 -485.45069 -478.49611 540.93672 309.80305 -2286.2281 -485.45069 0 1668000 -485.46117 -485.46117 -89.789623 -221.52515 -26.454531 -21.389184 -485.46117 0 1668100 -485.46147 -485.46147 -0.94168583 -0.94775138 -0.87615438 -1.0011517 -485.46147 0 1668200 -485.46147 -485.46147 0.45769137 -0.018697207 0.60115743 0.7906139 -485.46147 0 1668300 -485.46147 -485.46147 0.05694947 0.20775251 -0.041034173 0.0041300684 -485.46147 0 1668400 -485.46147 -485.46147 0.030373568 0.029447822 0.05724708 0.004425802 -485.46147 0 1668500 -485.46147 -485.46147 0.00047342953 -0.0046573655 0.001361735 0.004715919 -485.46147 0 1668600 -485.46147 -485.46147 -0.0016394846 -0.0012036965 -0.0022513524 -0.001463405 -485.46147 0 1668700 -485.46147 -485.46147 -3.3349293e-08 6.9602234e-05 -6.7455256e-05 -2.2470262e-06 -485.46147 0 1668800 -485.46147 -485.46147 2.9026946e-09 -2.2526308e-08 1.1711728e-08 1.9522663e-08 -485.46147 0 1668809 -485.46147 -485.46147 -6.8073301e-09 -5.6624627e-09 -1.0807138e-08 -3.9523892e-09 -485.46147 0 Loop time of 17.5827 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.450690968 -485.461471332 -485.461471332 Force two-norm initial, final = 1.97624 1.56595e-11 Force max component initial, final = 1.81914 8.59642e-12 Final line search alpha, max atom move = 1 8.59642e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.503 | 15.503 | 15.503 | 0.0 | 88.17 Neigh | 0.80118 | 0.80118 | 0.80118 | 0.0 | 4.56 Comm | 0.38672 | 0.38672 | 0.38672 | 0.0 | 2.20 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.24 Other | | 0.8484 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 100 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 : 1668809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668809 -485.67914 -485.67914 -468.32227 439.93609 390.40248 -2235.3054 -485.67914 0 1668900 -485.68966 -485.68966 -44.019953 -49.069741 -77.530448 -5.4596689 -485.68966 0 1669000 -485.68977 -485.68977 1.1139338 5.2472481 -9.449575 7.5441282 -485.68977 0 1669100 -485.68977 -485.68977 3.9871668 3.4875229 4.6020781 3.8718994 -485.68977 0 1669200 -485.68977 -485.68977 -0.40137579 -0.24757355 -1.0277751 0.071221342 -485.68977 0 1669300 -485.68977 -485.68977 0.10126529 0.10481665 0.16837176 0.030607469 -485.68977 0 1669400 -485.68977 -485.68977 0.00023170239 0.0033164733 0.0011702416 -0.0037916077 -485.68977 0 1669438 -485.68977 -485.68977 0.00011985103 9.0275375e-05 4.4118597e-05 0.00022515912 -485.68977 0 Loop time of 12.8302 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.679137669 -485.689773007 -485.689773007 Force two-norm initial, final = 1.92948 2.93531e-07 Force max component initial, final = 1.77802 1.79141e-07 Final line search alpha, max atom move = 1 1.79141e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.72 | 10.72 | 10.72 | 0.0 | 83.55 Neigh | 0.82491 | 0.82491 | 0.82491 | 0.0 | 6.43 Comm | 0.41233 | 0.41233 | 0.41233 | 0.0 | 3.21 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.01 Other | | 0.8713 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 106 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 : 1669438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669438 -485.8958 -485.8958 -438.36531 280.65716 482.80071 -2078.5538 -485.8958 0 1669500 -485.90508 -485.90508 1.0491802 -53.752153 17.76333 39.136363 -485.90508 0 1669600 -485.90531 -485.90531 -3.2917402 -2.8070717 -4.3506403 -2.7175085 -485.90531 0 1669700 -485.90531 -485.90531 1.2649879 -1.6281553 -1.8286728 7.2517918 -485.90531 0 1669800 -485.90532 -485.90532 -0.47539573 -0.27156946 -0.26543597 -0.88918175 -485.90532 0 1669885 -485.90532 -485.90532 0.078336529 0.18071936 0.11375352 -0.05946329 -485.90532 0 Loop time of 9.11904 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.895800635 -485.905315193 -485.905315193 Force two-norm initial, final = 1.79796 0.000178388 Force max component initial, final = 1.65282 0.000143639 Final line search alpha, max atom move = 1 0.000143639 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0029 | 8.0029 | 8.0029 | 0.0 | 87.76 Neigh | 0.53001 | 0.53001 | 0.53001 | 0.0 | 5.81 Comm | 0.20665 | 0.20665 | 0.20665 | 0.0 | 2.27 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.01 Other | | 0.3783 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1669885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669885 -486.0887 -486.0887 -398.76785 63.987049 579.30386 -1839.5945 -486.0887 0 1669900 -486.09483 -486.09483 -214.38164 -372.83932 -340.15273 69.84713 -486.09483 0 1670000 -486.09623 -486.09623 -3.4575751 -3.3390385 -5.3327685 -1.7009183 -486.09623 0 1670100 -486.09623 -486.09623 4.3739531 3.4136752 5.6571644 4.0510196 -486.09623 0 1670200 -486.09624 -486.09624 1.2590191 1.1216656 0.29032807 2.3650636 -486.09624 0 1670300 -486.09624 -486.09624 0.19585073 0.087926325 0.50193749 -0.0023116256 -486.09624 0 1670400 -486.09624 -486.09624 -3.3560894e-05 -0.0030179045 0.0083195296 -0.0054023078 -486.09624 0 1670500 -486.09624 -486.09624 -8.5675498e-06 6.8067147e-05 -4.9842665e-05 -4.3927132e-05 -486.09624 0 1670600 -486.09624 -486.09624 1.8970061e-06 1.7538333e-06 2.0035755e-06 1.9336094e-06 -486.09624 0 1670664 -486.09624 -486.09624 1.0895337e-08 1.0830083e-08 1.0307639e-08 1.154829e-08 -486.09624 0 Loop time of 15.4351 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088700163 -486.096235657 -486.096235657 Force two-norm initial, final = 1.60982 2.03862e-11 Force max component initial, final = 1.46238 9.18248e-12 Final line search alpha, max atom move = 1 9.18248e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.648 | 13.648 | 13.648 | 0.0 | 88.42 Neigh | 0.65266 | 0.65266 | 0.65266 | 0.0 | 4.23 Comm | 0.27868 | 0.27868 | 0.27868 | 0.0 | 1.81 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.01 Other | | 0.854 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1670664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670664 -486.24609 -486.24609 -341.8284 -201.51891 675.70323 -1499.6695 -486.24609 0 1670700 -486.25065 -486.25065 -13.472617 42.877334 -4.3290784 -78.966107 -486.25065 0 1670800 -486.25119 -486.25119 33.717988 28.797962 69.2135 3.1425032 -486.25119 0 1670900 -486.25121 -486.25121 0.11460435 -1.4616896 3.1465114 -1.3410087 -486.25121 0 1671000 -486.25121 -486.25121 0.43704565 0.44015783 -1.0023907 1.8733698 -486.25121 0 1671100 -486.25121 -486.25121 0.0041032835 0.029376057 -0.012368916 -0.0046972901 -486.25121 0 1671200 -486.25121 -486.25121 1.0817152e-05 1.5054426e-05 2.1093242e-05 -3.6962125e-06 -486.25121 0 1671300 -486.25121 -486.25121 3.416507e-06 -5.4911036e-08 2.7364284e-06 7.5680036e-06 -486.25121 0 1671393 -486.25121 -486.25121 1.3031282e-08 -3.7685449e-09 2.702442e-08 1.583797e-08 -486.25121 0 Loop time of 14.462 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.246092466 -486.251207703 -486.251207703 Force two-norm initial, final = 1.37599 2.60013e-11 Force max component initial, final = 1.19186 2.14684e-11 Final line search alpha, max atom move = 1 2.14684e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 85.25 Neigh | 0.68862 | 0.68862 | 0.68862 | 0.0 | 4.76 Comm | 0.51068 | 0.51068 | 0.51068 | 0.0 | 3.53 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.9313 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1671393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671393 -486.35963 -486.35963 -217.94654 -390.79299 773.34944 -1036.3961 -486.35963 0 1671400 -486.36137 -486.36137 71.777197 189.77981 18.351347 7.2004337 -486.36137 0 1671500 -486.36225 -486.36225 9.8292988 -8.1194992 -5.6730135 43.280409 -486.36225 0 1671600 -486.36228 -486.36228 -1.365198 0.094814768 0.58402024 -4.7744291 -486.36228 0 1671700 -486.36228 -486.36228 1.0558162 -0.35140165 1.5099443 2.008906 -486.36228 0 1671800 -486.36228 -486.36228 -0.24114843 -1.1237995 -0.60763787 1.0079921 -486.36228 0 1671900 -486.36228 -486.36228 0.0053201141 0.0046287152 0.0078361042 0.0034955227 -486.36228 0 1672000 -486.36228 -486.36228 1.8011866e-05 0.00023628486 -5.9924045e-05 -0.00012232522 -486.36228 0 1672100 -486.36228 -486.36228 -2.3893166e-05 -4.3716203e-05 -5.084699e-06 -2.2878595e-05 -486.36228 0 1672146 -486.36228 -486.36228 -9.4992421e-08 1.5260192e-06 -1.6586006e-06 -1.523958e-07 -486.36228 0 Loop time of 15.0078 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.359628219 -486.36228168 -486.36228168 Force two-norm initial, final = 1.11074 1.90538e-09 Force max component initial, final = 0.82351 1.31735e-09 Final line search alpha, max atom move = 1 1.31735e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.988 | 12.988 | 12.988 | 0.0 | 86.54 Neigh | 0.70788 | 0.70788 | 0.70788 | 0.0 | 4.72 Comm | 0.36676 | 0.36676 | 0.36676 | 0.0 | 2.44 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.01 Other | | 0.943 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1672146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672146 -486.42491 -486.42491 -110.33688 -591.51811 846.10186 -585.59437 -486.42491 0 1672200 -486.4259 -486.4259 6.4146062 0.42317369 12.828424 5.9922207 -486.4259 0 1672300 -486.42592 -486.42592 -0.77256317 -0.3167303 -1.2920915 -0.70886769 -486.42592 0 1672400 -486.42592 -486.42592 -3.8438425 -5.4815531 -5.1726738 -0.8773004 -486.42592 0 1672500 -486.42592 -486.42592 -1.0606633 -0.90721473 -1.1359232 -1.1388519 -486.42592 0 1672600 -486.42592 -486.42592 -0.15611753 -0.22067997 -0.10280679 -0.14486583 -486.42592 0 1672700 -486.42592 -486.42592 -0.0033428818 -0.016512069 0.0091757839 -0.0026923603 -486.42592 0 1672800 -486.42592 -486.42592 -0.00015326252 -0.00084116054 0.00092610438 -0.00054473139 -486.42592 0 1672900 -486.42592 -486.42592 -9.8039477e-08 2.4802424e-06 2.4025316e-06 -5.1768925e-06 -486.42592 0 1673000 -486.42592 -486.42592 1.1528697e-08 1.5829926e-08 8.1365414e-10 1.7942512e-08 -486.42592 0 1673044 -486.42592 -486.42592 1.2720181e-08 5.8602841e-08 2.7575548e-08 -4.8017847e-08 -486.42592 0 Loop time of 17.4241 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.424912837 -486.425922774 -486.425922774 Force two-norm initial, final = 0.957311 6.46929e-11 Force max component initial, final = 0.672219 4.65675e-11 Final line search alpha, max atom move = 1 4.65675e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.258 | 15.258 | 15.258 | 0.0 | 87.57 Neigh | 0.3821 | 0.3821 | 0.3821 | 0.0 | 2.19 Comm | 0.48111 | 0.48111 | 0.48111 | 0.0 | 2.76 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0019605 | 0.0019605 | 0.0019605 | 0.0 | 0.01 Other | | 1.3 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1673044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673044 -486.44383 -486.44383 -37.446341 -827.57134 883.59613 -168.36382 -486.44383 0 1673100 -486.44417 -486.44417 -3.7934019 -0.0007257418 -5.2514225 -6.1280574 -486.44417 0 1673200 -486.44417 -486.44417 -1.2511076 -3.9274423 -3.1649089 3.3390284 -486.44417 0 1673300 -486.44417 -486.44417 0.063364993 0.18631548 -0.34419401 0.3479735 -486.44417 0 1673400 -486.44417 -486.44417 -0.0093347137 0.029952838 0.057896079 -0.11585306 -486.44417 0 1673500 -486.44417 -486.44417 0.00024208562 0.00054309693 -0.00014188872 0.00032504865 -486.44417 0 1673573 -486.44417 -486.44417 8.2212896e-07 3.2138837e-07 9.7809787e-07 1.1669006e-06 -486.44417 0 Loop time of 10.221 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.443834409 -486.444171059 -486.444171059 Force two-norm initial, final = 0.972629 3.80956e-09 Force max component initial, final = 0.701965 9.27058e-10 Final line search alpha, max atom move = 1 9.27058e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0322 | 9.0322 | 9.0322 | 0.0 | 88.37 Neigh | 0.10595 | 0.10595 | 0.10595 | 0.0 | 1.04 Comm | 0.1624 | 0.1624 | 0.1624 | 0.0 | 1.59 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.01 Other | | 0.9191 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1673573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673573 -486.42377 -486.42377 42.993416 -945.36998 883.65707 190.69316 -486.42377 0 1673600 -486.42413 -486.42413 -20.789046 10.486439 -33.528723 -39.324855 -486.42413 0 1673700 -486.42414 -486.42414 -2.8106672 -2.8404579 -0.40896439 -5.1825791 -486.42414 0 1673800 -486.42414 -486.42414 -0.027478734 0.99871647 -0.021818655 -1.059334 -486.42414 0 1673900 -486.42414 -486.42414 -0.037659623 -0.43084538 -0.20919041 0.52705692 -486.42414 0 1674000 -486.42414 -486.42414 -0.00078035233 0.0093355903 -0.0062293356 -0.0054473117 -486.42414 0 1674100 -486.42414 -486.42414 -0.00019033398 0.00031988228 -0.00091113699 2.0252756e-05 -486.42414 0 1674200 -486.42414 -486.42414 2.6270303e-07 6.9273896e-07 1.575827e-07 -6.2212571e-08 -486.42414 0 1674300 -486.42414 -486.42414 5.4744904e-08 4.8721124e-09 1.0281548e-07 5.6547114e-08 -486.42414 0 1674309 -486.42414 -486.42414 -7.5559707e-08 -9.1901742e-08 3.4717549e-09 -1.3824913e-07 -486.42414 0 Loop time of 14.0404 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.423766952 -486.424140475 -486.424140475 Force two-norm initial, final = 1.04074 1.38671e-10 Force max component initial, final = 0.751026 1.09825e-10 Final line search alpha, max atom move = 1 1.09825e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.757 | 12.757 | 12.757 | 0.0 | 90.86 Neigh | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.74 Comm | 0.2839 | 0.2839 | 0.2839 | 0.0 | 2.02 Output | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.12 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.01 Other | | 0.8767 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1674309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674309 -486.4315 -486.4315 -15.368631 1.2805406 21.892451 -69.278886 -486.4315 0 1674400 -486.43151 -486.43151 0.81098325 6.138101 -3.2347256 -0.47042562 -486.43151 0 1674500 -486.43151 -486.43151 -0.15170669 -0.30965894 -0.05731686 -0.088144261 -486.43151 0 1674600 -486.43151 -486.43151 -0.008191612 0.00031763194 -0.010876241 -0.014016227 -486.43151 0 1674700 -486.43151 -486.43151 5.0650257e-05 -0.00012855087 -0.00012803578 0.00040853743 -486.43151 0 1674800 -486.43151 -486.43151 -1.2285152e-08 -1.8945795e-08 -2.1634182e-08 3.7245203e-09 -486.43151 0 1674816 -486.43151 -486.43151 1.1949141e-08 5.1883003e-09 3.1351937e-08 -6.9281538e-10 -486.43151 0 Loop time of 9.72356 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.431498736 -486.43151004 -486.43151004 Force two-norm initial, final = 0.0607911 2.68779e-11 Force max component initial, final = 0.0550381 2.49069e-11 Final line search alpha, max atom move = 1 2.49069e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7795 | 8.7795 | 8.7795 | 0.0 | 90.29 Neigh | 0.090949 | 0.090949 | 0.090949 | 0.0 | 0.94 Comm | 0.15932 | 0.15932 | 0.15932 | 0.0 | 1.64 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.6924 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1674816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674816 -486.3841 -486.3841 100.35175 -991.77414 850.6408 442.18858 -486.3841 0 1674900 -486.38481 -486.38481 -12.451271 -14.636546 -6.0401721 -16.677095 -486.38481 0 1675000 -486.38482 -486.38482 0.50592236 0.55456604 0.58755003 0.375651 -486.38482 0 1675100 -486.38482 -486.38482 0.048696772 0.23976998 -0.093341075 -0.00033859356 -486.38482 0 1675200 -486.38482 -486.38482 0.0004437849 0.00083530731 7.9355425e-05 0.00041669195 -486.38482 0 1675300 -486.38482 -486.38482 0.00016126885 0.00024863107 8.5879859e-05 0.00014929562 -486.38482 0 1675385 -486.38482 -486.38482 -2.2774868e-08 1.9637822e-07 2.2031033e-08 -2.8673386e-07 -486.38482 0 Loop time of 11.2144 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.384102172 -486.384819809 -486.384819809 Force two-norm initial, final = 1.10266 3.36077e-10 Force max component initial, final = 0.787902 2.27777e-10 Final line search alpha, max atom move = 1 2.27777e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6871 | 9.6871 | 9.6871 | 0.0 | 86.38 Neigh | 0.26672 | 0.26672 | 0.26672 | 0.0 | 2.38 Comm | 0.39263 | 0.39263 | 0.39263 | 0.0 | 3.50 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.01 Other | | 0.8665 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1675385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675385 -486.32085 -486.32085 119.79265 -981.39971 745.79048 594.98718 -486.32085 0 1675400 -486.32175 -486.32175 -15.746472 -27.846983 -7.4332274 -11.959204 -486.32175 0 1675500 -486.32187 -486.32187 3.3906968 12.096879 -7.2628304 5.3380414 -486.32187 0 1675600 -486.32187 -486.32187 0.69128593 -0.0064654219 -0.18836801 2.2686912 -486.32187 0 1675700 -486.32187 -486.32187 0.14982653 0.24506673 0.39934146 -0.19492859 -486.32187 0 1675749 -486.32187 -486.32187 0.0040021145 0.056969681 0.020319558 -0.065282896 -486.32187 0 Loop time of 7.47242 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 = -486.320853867 -486.321871177 -486.321871177 Force two-norm initial, final = 1.09953 7.33599e-05 Force max component initial, final = 0.779701 5.1861e-05 Final line search alpha, max atom move = 1 5.1861e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4551 | 6.4551 | 6.4551 | 0.0 | 86.39 Neigh | 0.40435 | 0.40435 | 0.40435 | 0.0 | 5.41 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 1.95 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.4663 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1675749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675749 -486.25298 -486.25298 167.33513 -836.9538 659.50844 679.45076 -486.25298 0 1675800 -486.25406 -486.25406 -11.003797 -2.8193159 -6.5463447 -23.645731 -486.25406 0 1675900 -486.2541 -486.2541 1.4654534 1.6739975 3.6332138 -0.91085113 -486.2541 0 1676000 -486.2541 -486.2541 -0.76351171 -2.3566935 1.0852624 -1.0191041 -486.2541 0 1676100 -486.2541 -486.2541 -0.28638826 -0.35289152 -0.30952913 -0.19674413 -486.2541 0 1676200 -486.2541 -486.2541 -0.43444048 -0.30321136 -0.42253224 -0.57757785 -486.2541 0 1676255 -486.2541 -486.2541 0.0085584925 0.0032806803 0.021005041 0.0013897565 -486.2541 0 Loop time of 10.2145 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.252979786 -486.254096695 -486.254096695 Force two-norm initial, final = 1.01967 1.71092e-05 Force max component initial, final = 0.664985 1.66868e-05 Final line search alpha, max atom move = 1 1.66868e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7891 | 8.7891 | 8.7891 | 0.0 | 86.05 Neigh | 0.40215 | 0.40215 | 0.40215 | 0.0 | 3.94 Comm | 0.42257 | 0.42257 | 0.42257 | 0.0 | 4.14 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.5993 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 1676255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676255 -486.19023 -486.19023 120.1099 -736.28826 504.59871 592.01925 -486.19023 0 1676300 -486.1911 -486.1911 18.277214 21.629525 23.799 9.4031149 -486.1911 0 1676400 -486.19112 -486.19112 -1.2134335 -1.8176039 1.3924367 -3.2151331 -486.19112 0 1676500 -486.19112 -486.19112 0.62116589 1.2883335 -2.4881883 3.0633525 -486.19112 0 1676600 -486.19112 -486.19112 -0.051186569 0.047670503 -0.096155044 -0.10507516 -486.19112 0 1676700 -486.19112 -486.19112 -8.588125e-05 0.00027931517 -0.00044734399 -8.961493e-05 -486.19112 0 1676797 -486.19112 -486.19112 -2.3025944e-07 -2.9345654e-07 -2.264241e-07 -1.7089769e-07 -486.19112 0 Loop time of 10.9001 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 = -486.190233254 -486.191122429 -486.191122429 Force two-norm initial, final = 0.866665 3.58627e-10 Force max component initial, final = 0.585057 2.33259e-10 Final line search alpha, max atom move = 1 2.33259e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4874 | 9.4874 | 9.4874 | 0.0 | 87.04 Neigh | 0.53334 | 0.53334 | 0.53334 | 0.0 | 4.89 Comm | 0.1972 | 0.1972 | 0.1972 | 0.0 | 1.81 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.01 Other | | 0.6807 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1676797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676797 -486.13954 -486.13954 118.90928 -535.24383 363.23119 528.74047 -486.13954 0 1676800 -486.13968 -486.13968 -76.852919 -100.4429 -334.74488 204.62902 -486.13968 0 1676900 -486.14015 -486.14015 -5.8501175 -8.1109107 2.4825813 -11.922023 -486.14015 0 1677000 -486.14015 -486.14015 0.15462745 0.38078776 0.016357075 0.066737533 -486.14015 0 1677100 -486.14015 -486.14015 -0.075079971 -0.071816692 -0.096781309 -0.056641913 -486.14015 0 1677200 -486.14015 -486.14015 1.4768894e-06 1.5940004e-06 -1.6461759e-06 4.4828439e-06 -486.14015 0 1677288 -486.14015 -486.14015 5.6310309e-08 2.9817299e-08 1.0379664e-07 3.5316985e-08 -486.14015 0 Loop time of 9.69313 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 = -486.139540299 -486.140151308 -486.140151308 Force two-norm initial, final = 0.677275 1.29913e-10 Force max component initial, final = 0.425336 8.24786e-11 Final line search alpha, max atom move = 1 8.24786e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5965 | 8.5965 | 8.5965 | 0.0 | 88.69 Neigh | 0.29735 | 0.29735 | 0.29735 | 0.0 | 3.07 Comm | 0.14486 | 0.14486 | 0.14486 | 0.0 | 1.49 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.01 Other | | 0.6531 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1677288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677288 -486.10584 -486.10584 74.854393 -351.31282 249.60301 326.27298 -486.10584 0 1677300 -486.10605 -486.10605 -15.290675 10.831542 -38.229089 -18.474477 -486.10605 0 1677400 -486.10609 -486.10609 -0.51177975 6.6507985 -5.6615916 -2.5245462 -486.10609 0 1677500 -486.10609 -486.10609 -0.27596464 2.9888336 -3.8523074 0.03557997 -486.10609 0 1677600 -486.10609 -486.10609 0.22542367 1.4463475 -0.67953351 -0.09054299 -486.10609 0 1677700 -486.10609 -486.10609 -0.020667447 -0.10028493 0.032415882 0.005866705 -486.10609 0 1677800 -486.10609 -486.10609 -0.00052559842 -0.00052397715 -0.00036278244 -0.00069003568 -486.10609 0 1677900 -486.10609 -486.10609 -8.5748809e-06 -8.2614042e-06 -1.30105e-05 -4.4527383e-06 -486.10609 0 1678000 -486.10609 -486.10609 3.6463297e-08 5.0837882e-07 3.4950499e-07 -7.4849392e-07 -486.10609 0 1678100 -486.10609 -486.10609 2.5378298e-09 -1.5080571e-11 2.5671655e-09 5.0614045e-09 -486.10609 0 1678125 -486.10609 -486.10609 3.4908849e-09 5.1916128e-09 -3.6029359e-09 8.8839779e-09 -486.10609 0 Loop time of 16.3101 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.105835948 -486.106094385 -486.106094385 Force two-norm initial, final = 0.438697 1.28959e-11 Force max component initial, final = 0.279192 7.05991e-12 Final line search alpha, max atom move = 1 7.05991e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 90.21 Neigh | 0.25218 | 0.25218 | 0.25218 | 0.0 | 1.55 Comm | 0.39289 | 0.39289 | 0.39289 | 0.0 | 2.41 Output | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.13 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.01 Other | | 0.9283 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1678125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678125 -486.09189 -486.09189 32.960906 -133.32403 98.652237 133.55451 -486.09189 0 1678200 -486.09193 -486.09193 -0.65627113 -2.6232683 -5.069196 5.7236509 -486.09193 0 1678300 -486.09193 -486.09193 -0.34083848 -0.62589154 0.83656657 -1.2331905 -486.09193 0 1678400 -486.09193 -486.09193 1.8082849 1.4636502 0.88162171 3.0795829 -486.09193 0 1678500 -486.09193 -486.09193 0.21187814 0.29760536 0.15811259 0.17991647 -486.09193 0 1678600 -486.09193 -486.09193 -0.00018021046 -0.00040077281 5.178672e-05 -0.00019164528 -486.09193 0 1678691 -486.09193 -486.09193 6.7372624e-07 -1.9801188e-07 4.5218142e-07 1.7670092e-06 -486.09193 0 Loop time of 10.9001 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091885975 -486.091933815 -486.091933815 Force two-norm initial, final = 0.173536 1.61644e-09 Force max component initial, final = 0.106142 1.4043e-09 Final line search alpha, max atom move = 1 1.4043e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5863 | 9.5863 | 9.5863 | 0.0 | 87.95 Neigh | 0.099604 | 0.099604 | 0.099604 | 0.0 | 0.91 Comm | 0.24594 | 0.24594 | 0.24594 | 0.0 | 2.26 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.20 Other | | 0.9465 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 1678691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678691 -486.0989 -486.0989 -27.816715 70.485261 -71.573465 -82.361942 -486.0989 0 1678700 -486.09891 -486.09891 5.4579699 37.447083 -10.636183 -10.43699 -486.09891 0 1678800 -486.09892 -486.09892 1.2543488 0.87572582 3.2835602 -0.39623947 -486.09892 0 1678900 -486.09892 -486.09892 -0.28489562 -1.0969226 -0.90467681 1.1469125 -486.09892 0 1679000 -486.09892 -486.09892 0.31022573 0.14405843 -0.27364746 1.0602662 -486.09892 0 1679100 -486.09892 -486.09892 -0.00056426108 -3.7935769e-05 -0.00029718575 -0.0013576617 -486.09892 0 1679200 -486.09892 -486.09892 -3.066805e-06 -4.0584206e-06 -3.1511725e-06 -1.990822e-06 -486.09892 0 1679300 -486.09892 -486.09892 -5.7403682e-09 -1.1925128e-08 -7.878706e-10 -4.508106e-09 -486.09892 0 1679376 -486.09892 -486.09892 -1.2373833e-09 7.8630101e-09 -2.4405827e-10 -1.1331102e-08 -486.09892 0 Loop time of 13.2637 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 = -486.098897826 -486.098922059 -486.098922059 Force two-norm initial, final = 0.106657 1.43884e-11 Force max component initial, final = 0.065458 9.00554e-12 Final line search alpha, max atom move = 1 9.00554e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 90.55 Neigh | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.88 Comm | 0.35823 | 0.35823 | 0.35823 | 0.0 | 2.70 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.16 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.17 Other | | 0.736 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1679376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679376 -486.12644 -486.12644 -55.350991 312.02916 -212.19285 -265.88928 -486.12644 0 1679400 -486.12661 -486.12661 26.461658 26.974368 37.009428 15.401177 -486.12661 0 1679500 -486.12662 -486.12662 -0.36538751 0.48087641 2.5688118 -4.1458507 -486.12662 0 1679600 -486.12662 -486.12662 -0.25106332 -0.082952812 -0.3495061 -0.32073105 -486.12662 0 1679700 -486.12662 -486.12662 -0.022133887 -0.055880313 0.018441153 -0.028962501 -486.12662 0 1679800 -486.12662 -486.12662 0.00082965596 -0.0026672065 0.0063790621 -0.0012228877 -486.12662 0 1679900 -486.12662 -486.12662 -8.3984768e-08 -9.0198287e-07 -1.3435327e-06 1.9935612e-06 -486.12662 0 1680000 -486.12662 -486.12662 -3.0255015e-08 -2.7279634e-08 -2.6840956e-08 -3.6644456e-08 -486.12662 0 1680031 -486.12662 -486.12662 -3.642533e-09 1.7759667e-10 -1.1354424e-09 -9.9697533e-09 -486.12662 0 Loop time of 12.882 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.126443194 -486.126624667 -486.126624667 Force two-norm initial, final = 0.374378 1.56418e-11 Force max component initial, final = 0.247984 7.92372e-12 Final line search alpha, max atom move = 1 7.92372e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 89.91 Neigh | 0.2182 | 0.2182 | 0.2182 | 0.0 | 1.69 Comm | 0.31701 | 0.31701 | 0.31701 | 0.0 | 2.46 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.7623 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1680031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680031 -486.17226 -486.17226 -70.184267 513.25634 -310.79666 -413.01248 -486.17226 0 1680100 -486.17271 -486.17271 -10.801489 4.2181551 -12.714596 -23.908025 -486.17271 0 1680200 -486.17272 -486.17272 -1.179301 0.10008941 -3.8504966 0.21250411 -486.17272 0 1680300 -486.17272 -486.17272 -0.018312296 -0.18320106 -0.10357129 0.23183546 -486.17272 0 1680400 -486.17272 -486.17272 -0.00058147524 -0.0093452233 0.0081659556 -0.00056515799 -486.17272 0 1680500 -486.17272 -486.17272 -2.8051899e-05 -2.4447698e-05 -2.7379974e-05 -3.2328025e-05 -486.17272 0 1680600 -486.17272 -486.17272 1.7015715e-06 2.9399094e-06 8.2742071e-07 1.3373845e-06 -486.17272 0 1680665 -486.17272 -486.17272 -6.8779349e-09 -9.480781e-09 -5.4079015e-09 -5.7451223e-09 -486.17272 0 Loop time of 12.6644 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.172260487 -486.17272286 -486.17272286 Force two-norm initial, final = 0.591001 1.52487e-11 Force max component initial, final = 0.407896 7.5329e-12 Final line search alpha, max atom move = 1 7.5329e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 88.20 Neigh | 0.40142 | 0.40142 | 0.40142 | 0.0 | 3.17 Comm | 0.23562 | 0.23562 | 0.23562 | 0.0 | 1.86 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.01 Other | | 0.8561 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1680665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680665 -486.23178 -486.23178 -131.88227 645.72504 -469.7101 -571.66175 -486.23178 0 1680700 -486.23255 -486.23255 15.145437 88.361094 -53.982438 11.057656 -486.23255 0 1680800 -486.23259 -486.23259 2.1946742 3.7687633 0.035536255 2.7797231 -486.23259 0 1680900 -486.23259 -486.23259 0.4170381 0.038745981 0.86523252 0.34713581 -486.23259 0 1681000 -486.23259 -486.23259 0.065278065 0.13015647 0.019141143 0.046536582 -486.23259 0 1681100 -486.23259 -486.23259 0.00063608652 0.006665076 -0.0047268847 -2.9931698e-05 -486.23259 0 1681200 -486.23259 -486.23259 6.9752421e-05 6.2354566e-05 8.3318199e-05 6.3584497e-05 -486.23259 0 1681300 -486.23259 -486.23259 2.0583325e-07 3.0901821e-07 2.6455945e-07 4.3922091e-08 -486.23259 0 1681320 -486.23259 -486.23259 5.7815e-09 2.5154577e-08 2.3715968e-08 -3.1526045e-08 -486.23259 0 Loop time of 13.0283 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.231775098 -486.232589304 -486.232589304 Force two-norm initial, final = 0.79546 7.18825e-11 Force max component initial, final = 0.513149 2.50552e-11 Final line search alpha, max atom move = 1 2.50552e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.535 | 11.535 | 11.535 | 0.0 | 88.54 Neigh | 0.28001 | 0.28001 | 0.28001 | 0.0 | 2.15 Comm | 0.41215 | 0.41215 | 0.41215 | 0.0 | 3.16 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.01 Other | | 0.7996 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681320 -486.29821 -486.29821 -141.79559 809.97472 -633.34553 -602.01594 -486.29821 0 1681400 -486.29922 -486.29922 -10.521585 -32.373537 -11.33641 12.145192 -486.29922 0 1681500 -486.29923 -486.29923 0.47962304 -0.28676425 1.2975514 0.42808197 -486.29923 0 1681600 -486.29923 -486.29923 1.1508058 1.9086282 0.68511809 0.85867104 -486.29923 0 1681700 -486.29923 -486.29923 -0.042044873 -0.22541842 -0.12881833 0.22810213 -486.29923 0 1681800 -486.29923 -486.29923 5.0194983e-05 0.0002525455 0.00015380776 -0.00025576831 -486.29923 0 1681900 -486.29923 -486.29923 2.9949718e-06 4.5791856e-05 -1.7129537e-05 -1.9677404e-05 -486.29923 0 1682000 -486.29923 -486.29923 -2.1799007e-07 5.5149919e-07 4.5890212e-07 -1.6643715e-06 -486.29923 0 1682100 -486.29923 -486.29923 1.143266e-08 2.7749455e-09 -5.0195989e-09 3.6542632e-08 -486.29923 0 1682200 -486.29923 -486.29923 -9.0427376e-09 -1.0884593e-08 -5.1439978e-09 -1.1099622e-08 -486.29923 0 1682252 -486.29923 -486.29923 -2.4794776e-09 -5.7191122e-09 -3.1732647e-09 1.4539441e-09 -486.29923 0 Loop time of 18.3569 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.298210096 -486.299229722 -486.299229722 Force two-norm initial, final = 0.961934 6.14538e-12 Force max component initial, final = 0.643628 4.54278e-12 Final line search alpha, max atom move = 1 4.54278e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.168 | 16.168 | 16.168 | 0.0 | 88.08 Neigh | 0.3624 | 0.3624 | 0.3624 | 0.0 | 1.97 Comm | 0.44658 | 0.44658 | 0.44658 | 0.0 | 2.43 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.377 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1682252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682252 -486.36266 -486.36266 -141.21221 908.42175 -697.75411 -634.30428 -486.36266 0 1682300 -486.36367 -486.36367 0.41897263 4.9458819 -16.136188 12.447224 -486.36367 0 1682400 -486.36371 -486.36371 0.48315706 -1.0985686 1.7655357 0.782504 -486.36371 0 1682500 -486.36371 -486.36371 0.086420632 -0.19059243 -0.52341935 0.97327368 -486.36371 0 1682600 -486.36371 -486.36371 -0.006783305 -0.043356414 -0.1877486 0.21075509 -486.36371 0 1682700 -486.36371 -486.36371 -0.00038110438 0.00017859482 -0.0043250802 0.0030031723 -486.36371 0 1682800 -486.36371 -486.36371 -0.00034198258 -0.00038020761 -0.00027885606 -0.00036688407 -486.36371 0 1682900 -486.36371 -486.36371 -1.109586e-06 -1.8737332e-05 2.6300982e-05 -1.0892407e-05 -486.36371 0 1682992 -486.36371 -486.36371 6.2031265e-08 6.8089951e-06 5.4607797e-06 -1.2083681e-05 -486.36371 0 Loop time of 14.8368 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 = -486.362655303 -486.363713133 -486.363713133 Force two-norm initial, final = 1.05325 1.19263e-08 Force max component initial, final = 0.721799 9.60215e-09 Final line search alpha, max atom move = 1 9.60215e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 87.65 Neigh | 0.49718 | 0.49718 | 0.49718 | 0.0 | 3.35 Comm | 0.31922 | 0.31922 | 0.31922 | 0.0 | 2.15 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 1.014 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1682992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682992 -486.41432 -486.41432 -105.80397 967.98945 -811.8476 -473.55376 -486.41432 0 1683000 -486.41492 -486.41492 -31.16314 -81.867153 -23.7566 12.134332 -486.41492 0 1683100 -486.4151 -486.4151 6.95517 1.911952 12.5148 6.4387582 -486.4151 0 1683200 -486.4151 -486.4151 0.31054404 -2.2982957 1.5760392 1.6538887 -486.4151 0 1683300 -486.4151 -486.4151 -0.71311382 -2.7836012 -0.77233119 1.4165909 -486.4151 0 1683400 -486.4151 -486.4151 0.54467912 0.37747294 0.54036297 0.71620146 -486.4151 0 1683500 -486.4151 -486.4151 -0.00011897047 0.06414109 -0.018025325 -0.046472676 -486.4151 0 1683600 -486.4151 -486.4151 -0.00054123659 0.0099558622 -0.0047540225 -0.0068255495 -486.4151 0 1683700 -486.4151 -486.4151 1.8113151e-05 0.0001130404 0.00010463873 -0.00016333968 -486.4151 0 1683740 -486.4151 -486.4151 2.9050551e-06 2.9035519e-06 2.3512118e-06 3.4604015e-06 -486.4151 0 Loop time of 14.6589 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.414317665 -486.415101833 -486.415101833 Force two-norm initial, final = 1.07995 1.30501e-08 Force max component initial, final = 0.769069 2.85483e-09 Final line search alpha, max atom move = 1 2.85483e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.934 | 12.934 | 12.934 | 0.0 | 88.23 Neigh | 0.28261 | 0.28261 | 0.28261 | 0.0 | 1.93 Comm | 0.34087 | 0.34087 | 0.34087 | 0.0 | 2.33 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.01 Other | | 1.099 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1683740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683740 -486.44136 -486.44136 -79.358878 918.89874 -870.07509 -286.90028 -486.44136 0 1683800 -486.4418 -486.4418 -2.6381588 -3.2847353 -1.8400846 -2.7896563 -486.4418 0 1683900 -486.44181 -486.44181 1.2812566 1.6171971 3.1002887 -0.87371601 -486.44181 0 1684000 -486.44181 -486.44181 0.64109106 -0.41812127 0.41703219 1.9243623 -486.44181 0 1684100 -486.44181 -486.44181 -0.032556469 -0.011654001 -0.033610415 -0.052404992 -486.44181 0 1684200 -486.44181 -486.44181 -0.058126119 -0.099621819 -0.04096178 -0.033794759 -486.44181 0 1684300 -486.44181 -486.44181 0.00047859922 0.010781596 -0.00382699 -0.0055188088 -486.44181 0 1684400 -486.44181 -486.44181 0.0054011212 -0.0016052357 0.0080161051 0.0097924941 -486.44181 0 1684500 -486.44181 -486.44181 5.1495301e-06 9.4192046e-06 -7.0571854e-05 7.6601239e-05 -486.44181 0 1684600 -486.44181 -486.44181 -1.7078405e-08 -7.1428739e-09 -2.3608413e-08 -2.0483928e-08 -486.44181 0 1684700 -486.44181 -486.44181 2.5010004e-09 6.9869178e-09 -2.4356373e-09 2.9517206e-09 -486.44181 0 1684722 -486.44181 -486.44181 3.0781543e-09 6.1048483e-09 -3.1965097e-10 3.4492657e-09 -486.44181 0 Loop time of 19.1979 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 = -486.441360778 -486.44180628 -486.44180628 Force two-norm initial, final = 1.03344 6.16654e-12 Force max component initial, final = 0.730024 4.84794e-12 Final line search alpha, max atom move = 1 4.84794e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.954 | 16.954 | 16.954 | 0.0 | 88.31 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.86 Comm | 0.78043 | 0.78043 | 0.78043 | 0.0 | 4.07 Output | 0.0072258 | 0.0072258 | 0.0072258 | 0.0 | 0.04 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.12 Other | | 1.269 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 1684722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684722 -486.43227 -486.43227 19.860298 861.27468 -891.06463 89.370837 -486.43227 0 1684800 -486.43256 -486.43256 2.4895778 2.2787338 4.9518457 0.23815385 -486.43256 0 1684900 -486.43256 -486.43256 1.4900885 -0.0061431435 2.7225958 1.7538127 -486.43256 0 1685000 -486.43256 -486.43256 0.63786463 -0.27169753 1.9049941 0.28029729 -486.43256 0 1685100 -486.43256 -486.43256 -0.48669173 -0.18016566 -0.54226779 -0.73764173 -486.43256 0 1685200 -486.43256 -486.43256 0.12455588 0.012543905 0.5092677 -0.14814398 -486.43256 0 1685300 -486.43256 -486.43256 0.13852431 0.21420882 0.11310755 0.088256568 -486.43256 0 1685400 -486.43256 -486.43256 0.048753262 0.022066958 -0.072072071 0.1962649 -486.43256 0 1685500 -486.43256 -486.43256 -0.082414723 -0.15497755 -0.035789903 -0.056476718 -486.43256 0 1685600 -486.43256 -486.43256 -0.00011416586 -2.29228e-05 -0.00018086493 -0.00013870985 -486.43256 0 1685700 -486.43256 -486.43256 2.5034814e-07 -3.2123949e-07 -1.5634687e-07 1.2286308e-06 -486.43256 0 1685800 -486.43256 -486.43256 4.0332536e-08 -6.0217434e-09 1.4196783e-07 -1.4948477e-08 -486.43256 0 1685831 -486.43256 -486.43256 2.5885948e-08 3.79082e-08 -1.264554e-08 5.2395183e-08 -486.43256 0 Loop time of 21.4733 on 1 procs for 1109 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.432265674 -486.432563151 -486.432563151 Force two-norm initial, final = 0.987825 5.27763e-11 Force max component initial, final = 0.707881 4.16233e-11 Final line search alpha, max atom move = 1 4.16233e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 90.43 Neigh | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.51 Comm | 0.56745 | 0.56745 | 0.56745 | 0.0 | 2.64 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.022892 | 0.022892 | 0.022892 | 0.0 | 0.11 Other | | 1.353 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1685831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685831 -486.37832 -486.37832 104.43871 681.47692 -876.7961 508.63531 -486.37832 0 1685900 -486.37913 -486.37913 18.531321 -3.2055867 17.592955 41.206595 -486.37913 0 1686000 -486.37913 -486.37913 -0.61104238 -3.3785565 1.1389145 0.40651483 -486.37913 0 1686100 -486.37914 -486.37914 -1.7588904 -0.77985572 -0.38690106 -4.1099143 -486.37914 0 1686200 -486.37914 -486.37914 -0.97335514 -0.80257132 0.24184757 -2.3593417 -486.37914 0 1686300 -486.37914 -486.37914 0.060333204 0.30173955 0.13246967 -0.2532096 -486.37914 0 1686400 -486.37914 -486.37914 0.0072525105 0.0077416214 0.047155565 -0.033139655 -486.37914 0 1686500 -486.37914 -486.37914 6.2530806e-05 1.4163584e-05 0.00035451774 -0.00018108891 -486.37914 0 1686600 -486.37914 -486.37914 -1.3106632e-06 -1.3740467e-06 -1.3152366e-06 -1.2427063e-06 -486.37914 0 1686700 -486.37914 -486.37914 1.9078072e-08 5.4250632e-09 7.3795529e-09 4.44296e-08 -486.37914 0 1686800 -486.37914 -486.37914 2.0884855e-09 -2.6481846e-09 3.7820267e-09 5.1316146e-09 -486.37914 0 1686842 -486.37914 -486.37914 8.3345959e-09 1.2916681e-08 5.3821185e-09 6.7049878e-09 -486.37914 0 Loop time of 19.8569 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.378319196 -486.379136435 -486.379136435 Force two-norm initial, final = 0.981006 1.26753e-11 Force max component initial, final = 0.696553 1.02592e-11 Final line search alpha, max atom move = 1 1.02592e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.834 | 17.834 | 17.834 | 0.0 | 89.81 Neigh | 0.34399 | 0.34399 | 0.34399 | 0.0 | 1.73 Comm | 0.45656 | 0.45656 | 0.45656 | 0.0 | 2.30 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.022652 | 0.022652 | 0.022652 | 0.0 | 0.11 Other | | 1.199 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1686842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686842 -486.27616 -486.27616 236.87104 501.34778 -810.00578 1019.2711 -486.27616 0 1686900 -486.27847 -486.27847 -2.5644629 29.628906 -47.087751 9.7654564 -486.27847 0 1687000 -486.27854 -486.27854 -7.2984564 -2.8464465 -16.788612 -2.2603111 -486.27854 0 1687100 -486.27854 -486.27854 -2.0045365 -4.45013 -0.12416893 -1.4393106 -486.27854 0 1687200 -486.27854 -486.27854 -0.012673836 -0.017930353 -0.009541737 -0.010549418 -486.27854 0 1687300 -486.27854 -486.27854 -4.2751079e-05 -0.00014949297 -0.00023804323 0.00025928296 -486.27854 0 1687400 -486.27854 -486.27854 -3.6106842e-06 -2.032166e-06 -2.4215591e-06 -6.3783277e-06 -486.27854 0 1687500 -486.27854 -486.27854 -5.446674e-07 -6.612438e-07 -5.0730085e-07 -4.6545756e-07 -486.27854 0 1687600 -486.27854 -486.27854 5.0649408e-09 1.8298273e-08 1.8913612e-09 -4.9948121e-09 -486.27854 0 1687601 -486.27854 -486.27854 -4.4389358e-09 -2.7911233e-09 -1.7932151e-09 -8.732469e-09 -486.27854 0 Loop time of 15.1716 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.276161318 -486.278544571 -486.278544571 Force two-norm initial, final = 1.1415 8.16202e-12 Force max component initial, final = 0.809784 6.93674e-12 Final line search alpha, max atom move = 1 6.93674e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.398 | 13.398 | 13.398 | 0.0 | 88.31 Neigh | 0.39545 | 0.39545 | 0.39545 | 0.0 | 2.61 Comm | 0.37363 | 0.37363 | 0.37363 | 0.0 | 2.46 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.01 Other | | 1.002 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 1687601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687601 -486.12803 -486.12803 343.46012 272.08865 -731.2398 1489.5315 -486.12803 0 1687700 -486.13274 -486.13274 -5.4002877 6.2499626 -17.155664 -5.295162 -486.13274 0 1687800 -486.13277 -486.13277 4.7812222 6.9184108 3.7065181 3.7187377 -486.13277 0 1687900 -486.13277 -486.13277 -0.48945433 -0.53901808 -2.2604945 1.3311496 -486.13277 0 1688000 -486.13277 -486.13277 -2.0643299 -1.3995937 -1.1332668 -3.6601292 -486.13277 0 1688100 -486.13277 -486.13277 -0.65118755 -1.0480786 -0.55994884 -0.34553522 -486.13277 0 1688200 -486.13277 -486.13277 0.22368449 0.2393003 0.21468532 0.21706785 -486.13277 0 1688300 -486.13277 -486.13277 0.012724868 0.027364998 0.017119663 -0.0063100574 -486.13277 0 1688388 -486.13277 -486.13277 -0.0013109265 -0.0036421749 0.00092524871 -0.0012158534 -486.13277 0 Loop time of 16.1988 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 = -486.12802698 -486.132771048 -486.132771048 Force two-norm initial, final = 1.39424 3.69721e-06 Force max component initial, final = 1.18354 2.89438e-06 Final line search alpha, max atom move = 1 2.89438e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.801 | 13.801 | 13.801 | 0.0 | 85.20 Neigh | 0.9773 | 0.9773 | 0.9773 | 0.0 | 6.03 Comm | 0.43102 | 0.43102 | 0.43102 | 0.0 | 2.66 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.14 Other | | 0.9671 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 116 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 : 1688388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688388 -485.9418 -485.9418 432.40388 17.71162 -629.44778 1908.9478 -485.9418 0 1688400 -485.94767 -485.94767 128.05934 542.63863 -522.68628 364.22567 -485.94767 0 1688500 -485.94928 -485.94928 0.81241464 -7.3814554 12.37835 -2.5596507 -485.94928 0 1688600 -485.94929 -485.94929 0.80873561 2.621564 2.0427394 -2.2380966 -485.94929 0 1688700 -485.94929 -485.94929 1.7298723 0.67308888 1.3032824 3.2132456 -485.94929 0 1688800 -485.94929 -485.94929 -0.0098048882 -0.066152513 6.8283459e-05 0.036669565 -485.94929 0 1688900 -485.94929 -485.94929 0.049921687 0.016505842 0.088952175 0.044307044 -485.94929 0 1689000 -485.94929 -485.94929 -0.0052468971 0.003628799 -5.3781312e-05 -0.019315709 -485.94929 0 1689003 -485.94929 -485.94929 -0.003663127 0.0044483617 -0.0085711793 -0.0068665633 -485.94929 0 Loop time of 12.5285 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.941802737 -485.949290417 -485.949290417 Force two-norm initial, final = 1.67648 1.00896e-05 Force max component initial, final = 1.51709 6.81458e-06 Final line search alpha, max atom move = 1 6.81458e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.72 | 10.72 | 10.72 | 0.0 | 85.56 Neigh | 0.62392 | 0.62392 | 0.62392 | 0.0 | 4.98 Comm | 0.34369 | 0.34369 | 0.34369 | 0.0 | 2.74 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.17 Other | | 0.819 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1689003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689003 -485.72878 -485.72878 500.91985 -215.37129 -521.93254 2240.0634 -485.72878 0 1689100 -485.73849 -485.73849 -37.956206 -34.567193 -88.765464 9.4640383 -485.73849 0 1689200 -485.73864 -485.73864 -6.639987 -8.1561575 13.47177 -25.235574 -485.73864 0 1689300 -485.73866 -485.73866 8.7822868 2.5258888 6.864742 16.956229 -485.73866 0 1689400 -485.73866 -485.73866 0.77734528 -0.4183574 1.8974654 0.85292787 -485.73866 0 1689500 -485.73866 -485.73866 0.76807958 1.0728351 2.2286148 -0.99721111 -485.73866 0 1689600 -485.73866 -485.73866 0.25476722 0.38679434 0.73887496 -0.36136764 -485.73866 0 1689700 -485.73866 -485.73866 0.12487958 0.21189181 0.26258125 -0.09983431 -485.73866 0 1689800 -485.73866 -485.73866 -0.00078930479 -0.016969129 0.0067167984 0.0078844166 -485.73866 0 1689900 -485.73866 -485.73866 -1.0096137e-06 -0.00030465002 -0.00017391248 0.00047553365 -485.73866 0 1690000 -485.73866 -485.73866 1.7396342e-06 2.2780105e-06 5.8501512e-06 -2.9092592e-06 -485.73866 0 1690100 -485.73866 -485.73866 -7.9948947e-09 7.4632517e-09 -2.1365994e-08 -1.0081942e-08 -485.73866 0 1690200 -485.73866 -485.73866 5.0643714e-09 4.1797588e-09 4.7055387e-09 6.3078166e-09 -485.73866 0 1690297 -485.73866 -485.73866 2.3672884e-09 1.9778526e-09 2.577125e-09 2.5468875e-09 -485.73866 0 Loop time of 26.2155 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.728781036 -485.738660633 -485.738660633 Force two-norm initial, final = 1.92885 4.60829e-12 Force max component initial, final = 1.78068 2.04941e-12 Final line search alpha, max atom move = 1 2.04941e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.436 | 22.436 | 22.436 | 0.0 | 85.58 Neigh | 1.3563 | 1.3563 | 1.3563 | 0.0 | 5.17 Comm | 0.6674 | 0.6674 | 0.6674 | 0.0 | 2.55 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.023218 | 0.023218 | 0.023218 | 0.0 | 0.09 Other | | 1.732 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 165 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 : 1690297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690297 -485.50186 -485.50186 498.03562 -453.16236 -444.07424 2391.3434 -485.50186 0 1690300 -485.50822 -485.50822 -827.02903 -1239.1627 -2367.1184 1125.194 -485.50822 0 1690400 -485.51299 -485.51299 2.6657408 -28.190349 27.568073 8.6194978 -485.51299 0 1690500 -485.51302 -485.51302 2.3377862 -2.007205 -2.4897094 11.510273 -485.51302 0 1690600 -485.51302 -485.51302 2.3521845 -0.13461068 1.9632329 5.2279313 -485.51302 0 1690700 -485.51302 -485.51302 -0.00098434326 -0.027836579 -0.089716354 0.1145999 -485.51302 0 1690754 -485.51302 -485.51302 0.0018788418 0.0034574155 0.0020597076 0.00011940225 -485.51302 0 Loop time of 9.52853 on 1 procs for 457 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.501855668 -485.513023218 -485.513023218 Force two-norm initial, final = 2.06762 1.11169e-05 Force max component initial, final = 1.90149 2.93346e-06 Final line search alpha, max atom move = 1 2.93346e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0191 | 8.0191 | 8.0191 | 0.0 | 84.16 Neigh | 0.56799 | 0.56799 | 0.56799 | 0.0 | 5.96 Comm | 0.33508 | 0.33508 | 0.33508 | 0.0 | 3.52 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.01 Other | | 0.6052 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1690754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690754 -485.27247 -485.27247 518.53426 -567.35129 -355.31377 2478.2678 -485.27247 0 1690800 -485.28365 -485.28365 -154.56877 -125.25997 -37.213356 -301.23299 -485.28365 0 1690900 -485.28404 -485.28404 12.062313 15.151466 8.1463853 12.889087 -485.28404 0 1691000 -485.28405 -485.28405 0.30123116 2.8532626 -0.93083262 -1.0187365 -485.28405 0 1691100 -485.28405 -485.28405 -0.90095192 -1.5964167 1.5465173 -2.6529563 -485.28405 0 1691200 -485.28405 -485.28405 -0.075261913 -0.071721648 -0.12149016 -0.032573928 -485.28405 0 1691300 -485.28405 -485.28405 -0.0088294293 -0.0096363633 -0.0018025387 -0.015049386 -485.28405 0 1691400 -485.28405 -485.28405 -7.3270141e-05 -0.00022544709 -0.00010015013 0.00010578679 -485.28405 0 1691485 -485.28405 -485.28405 -6.8730063e-07 1.0229428e-06 -3.1511331e-06 6.6288408e-08 -485.28405 0 Loop time of 14.9247 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.272468847 -485.284052574 -485.284052574 Force two-norm initial, final = 2.14338 1.22341e-08 Force max component initial, final = 1.97121 2.77042e-09 Final line search alpha, max atom move = 1 2.77042e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 86.24 Neigh | 0.76707 | 0.76707 | 0.76707 | 0.0 | 5.14 Comm | 0.3952 | 0.3952 | 0.3952 | 0.0 | 2.65 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.01 Other | | 0.8895 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1691485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691485 -485.05073 -485.05073 500.10601 -661.2136 -285.5205 2447.0521 -485.05073 0 1691500 -485.05988 -485.05988 -40.693278 45.78427 -22.889179 -144.97493 -485.05988 0 1691600 -485.06168 -485.06168 1.8073757 4.0600145 -1.4037325 2.7658452 -485.06168 0 1691700 -485.06169 -485.06169 3.4217114 2.5816046 2.7126272 4.9709023 -485.06169 0 1691800 -485.06169 -485.06169 1.1739679 -1.5212269 1.5781097 3.465021 -485.06169 0 1691900 -485.06169 -485.06169 0.10595925 1.489399 -0.040124333 -1.1313969 -485.06169 0 1692000 -485.06169 -485.06169 0.034507887 0.0052828528 0.055215814 0.043024995 -485.06169 0 1692100 -485.06169 -485.06169 0.0014355118 2.6677047e-05 0.0043639865 -8.4128131e-05 -485.06169 0 1692200 -485.06169 -485.06169 6.0654109e-07 4.3477111e-05 -3.3798408e-05 -7.8590792e-06 -485.06169 0 1692300 -485.06169 -485.06169 7.7823133e-09 6.528484e-09 7.9736333e-09 8.8448227e-09 -485.06169 0 1692302 -485.06169 -485.06169 3.0266528e-09 -1.3659878e-08 3.9898203e-08 -1.7158367e-08 -485.06169 0 Loop time of 16.3907 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.050727393 -485.061688178 -485.061688178 Force two-norm initial, final = 2.12698 3.64007e-11 Force max component initial, final = 1.94703 3.17548e-11 Final line search alpha, max atom move = 1 3.17548e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.261 | 14.261 | 14.261 | 0.0 | 87.00 Neigh | 0.76226 | 0.76226 | 0.76226 | 0.0 | 4.65 Comm | 0.30655 | 0.30655 | 0.30655 | 0.0 | 1.87 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.14 Other | | 1.039 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1692302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692302 -484.84424 -484.84424 487.67022 -677.63508 -191.50555 2332.1513 -484.84424 0 1692400 -484.85386 -484.85386 41.189578 57.015656 41.949822 24.603254 -484.85386 0 1692500 -484.85389 -484.85389 3.1599842 5.4676162 5.0353189 -1.0229825 -484.85389 0 1692600 -484.85389 -484.85389 -0.33365843 -0.94762228 -0.28714329 0.23379027 -484.85389 0 1692700 -484.85389 -484.85389 -0.16074602 0.39872355 -0.2625047 -0.61845691 -484.85389 0 1692800 -484.85389 -484.85389 -0.025559046 0.022615107 -0.098182214 -0.0011100305 -484.85389 0 1692900 -484.85389 -484.85389 -0.0040073548 -0.002998 -0.0049922417 -0.0040318226 -484.85389 0 1693000 -484.85389 -484.85389 -0.00039000759 -0.00035742432 -0.00012563054 -0.00068696792 -484.85389 0 1693100 -484.85389 -484.85389 1.297596e-08 -8.1346624e-09 1.8595763e-07 -1.3889509e-07 -484.85389 0 1693129 -484.85389 -484.85389 -6.3230636e-09 1.0790697e-08 7.6828473e-09 -3.7442735e-08 -484.85389 0 Loop time of 16.5443 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.844236079 -484.85389268 -484.85389268 Force two-norm initial, final = 2.02881 4.66452e-11 Force max component initial, final = 1.85622 2.97968e-11 Final line search alpha, max atom move = 1 2.97968e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.52 | 14.52 | 14.52 | 0.0 | 87.76 Neigh | 0.53148 | 0.53148 | 0.53148 | 0.0 | 3.21 Comm | 0.40104 | 0.40104 | 0.40104 | 0.0 | 2.42 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.01 Other | | 1.09 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1693129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693129 -484.6592 -484.6592 442.65068 -654.69595 -139.42477 2122.0728 -484.6592 0 1693200 -484.66688 -484.66688 16.897528 12.133096 19.549263 19.010226 -484.66688 0 1693300 -484.66704 -484.66704 -0.26573422 6.8612605 3.2637035 -10.922167 -484.66704 0 1693400 -484.66704 -484.66704 0.12467209 0.78250078 1.2499729 -1.6584574 -484.66704 0 1693500 -484.66704 -484.66704 0.40508634 0.21837814 0.43648133 0.56039955 -484.66704 0 1693600 -484.66704 -484.66704 8.0447167e-06 -0.0044444959 0.0041751046 0.00029352548 -484.66704 0 1693700 -484.66704 -484.66704 -4.7961261e-06 -1.1485401e-06 -8.0042771e-06 -5.2355612e-06 -484.66704 0 1693800 -484.66704 -484.66704 -2.2925864e-08 -1.9102126e-08 1.0340113e-07 -1.5307659e-07 -484.66704 0 1693802 -484.66704 -484.66704 -4.0035995e-07 -3.9595844e-07 -3.7004864e-07 -4.3507278e-07 -484.66704 0 Loop time of 13.4193 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.659199251 -484.667039677 -484.667039677 Force two-norm initial, final = 1.85141 5.7593e-10 Force max component initial, final = 1.68957 3.46355e-10 Final line search alpha, max atom move = 1 3.46355e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.614 | 11.614 | 11.614 | 0.0 | 86.55 Neigh | 0.5614 | 0.5614 | 0.5614 | 0.0 | 4.18 Comm | 0.452 | 0.452 | 0.452 | 0.0 | 3.37 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.7896 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1693802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693802 -484.49975 -484.49975 361.75272 -618.57541 -131.16648 1835.0001 -484.49975 0 1693900 -484.50554 -484.50554 -26.014118 61.503491 -37.141828 -102.40402 -484.50554 0 1694000 -484.50556 -484.50556 -0.2776964 1.9225394 -0.72709618 -2.0285325 -484.50556 0 1694100 -484.50556 -484.50556 0.25177016 2.3468028 0.76192074 -2.3534131 -484.50556 0 1694200 -484.50556 -484.50556 0.10495005 0.12542166 0.20169847 -0.012269993 -484.50556 0 1694290 -484.50556 -484.50556 0.015873345 0.0038901346 0.0068109282 0.036918971 -484.50556 0 Loop time of 9.83678 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 = -484.499747333 -484.505559776 -484.505559776 Force two-norm initial, final = 1.61363 3.05061e-05 Force max component initial, final = 1.46146 2.94002e-05 Final line search alpha, max atom move = 1 2.94002e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5878 | 8.5878 | 8.5878 | 0.0 | 87.30 Neigh | 0.45572 | 0.45572 | 0.45572 | 0.0 | 4.63 Comm | 0.24102 | 0.24102 | 0.24102 | 0.0 | 2.45 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.01 Other | | 0.5509 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 55 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 : 1694290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694290 -484.36879 -484.36879 296.61152 -531.71323 -97.363244 1518.911 -484.36879 0 1694300 -484.37194 -484.37194 27.120734 -2.762086 6.4798484 77.644439 -484.37194 0 1694400 -484.37273 -484.37273 -2.9523091 -1.5421082 -3.4173869 -3.897432 -484.37273 0 1694500 -484.37273 -484.37273 0.4428711 1.0026942 0.0021013219 0.3238178 -484.37273 0 1694600 -484.37273 -484.37273 -0.01581827 -0.035785345 -0.069464407 0.057794943 -484.37273 0 1694700 -484.37273 -484.37273 -1.1778159e-05 2.3549055e-05 -1.6315125e-05 -4.2568406e-05 -484.37273 0 1694800 -484.37273 -484.37273 7.8697952e-08 4.2865511e-07 -2.5580563e-07 6.3244376e-08 -484.37273 0 1694852 -484.37273 -484.37273 1.8064121e-09 2.7961489e-09 4.4675282e-09 -1.8444406e-09 -484.37273 0 Loop time of 11.4465 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.36878944 -484.372733583 -484.372733583 Force two-norm initial, final = 1.33948 5.60575e-12 Force max component initial, final = 1.21003 3.55962e-12 Final line search alpha, max atom move = 1 3.55962e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.789 | 9.789 | 9.789 | 0.0 | 85.52 Neigh | 0.53243 | 0.53243 | 0.53243 | 0.0 | 4.65 Comm | 0.34272 | 0.34272 | 0.34272 | 0.0 | 2.99 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.7809 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1694852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694852 -484.2682 -484.2682 242.78412 -396.31112 -63.966102 1188.6296 -484.2682 0 1694900 -484.27048 -484.27048 -12.432012 -1.6359517 -12.612794 -23.047289 -484.27048 0 1695000 -484.27057 -484.27057 0.46229426 1.2499151 1.8290836 -1.692116 -484.27057 0 1695100 -484.27057 -484.27057 0.074612973 0.80450871 -0.48156989 -0.099099905 -484.27057 0 1695200 -484.27057 -484.27057 0.11802911 0.24940492 0.042681701 0.062000723 -484.27057 0 1695300 -484.27057 -484.27057 -0.00051413532 -0.0041937979 0.00055575318 0.0020956387 -484.27057 0 1695400 -484.27057 -484.27057 -0.00011739264 -1.6069811e-05 -7.2656542e-05 -0.00026345156 -484.27057 0 1695428 -484.27057 -484.27057 -2.6903745e-05 -7.825122e-05 6.931318e-05 -7.1773196e-05 -484.27057 0 Loop time of 11.6065 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.268203132 -484.270570131 -484.270570131 Force two-norm initial, final = 1.04151 1.21388e-07 Force max component initial, final = 0.947123 6.23696e-08 Final line search alpha, max atom move = 1 6.23696e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9913 | 9.9913 | 9.9913 | 0.0 | 86.08 Neigh | 0.50502 | 0.50502 | 0.50502 | 0.0 | 4.35 Comm | 0.39974 | 0.39974 | 0.39974 | 0.0 | 3.44 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.19 Other | | 0.6886 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1695428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695428 -484.19955 -484.19955 176.23664 -264.25399 -40.356136 833.32005 -484.19955 0 1695500 -484.20067 -484.20067 -48.129427 -106.17693 -21.791652 -16.419701 -484.20067 0 1695600 -484.20068 -484.20068 -2.6300288 -1.382636 -4.2915618 -2.2158886 -484.20068 0 1695700 -484.20068 -484.20068 0.19947455 0.27134337 0.050447457 0.27663283 -484.20068 0 1695800 -484.20068 -484.20068 -2.9281281e-06 -2.4130967e-07 4.1260867e-06 -1.2669161e-05 -484.20068 0 1695900 -484.20068 -484.20068 5.6563449e-07 1.2788793e-06 -2.507324e-07 6.6875657e-07 -484.20068 0 1695984 -484.20068 -484.20068 2.4243121e-08 1.1035466e-08 -2.3335129e-08 8.5029025e-08 -484.20068 0 Loop time of 11.0543 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.199546321 -484.200683941 -484.200683941 Force two-norm initial, final = 0.725979 7.2385e-11 Force max component initial, final = 0.664126 6.77626e-11 Final line search alpha, max atom move = 1 6.77626e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5122 | 9.5122 | 9.5122 | 0.0 | 86.05 Neigh | 0.50442 | 0.50442 | 0.50442 | 0.0 | 4.56 Comm | 0.28677 | 0.28677 | 0.28677 | 0.0 | 2.59 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.01 Other | | 0.7495 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695984 -484.16329 -484.16329 108.9525 -123.33181 -19.875635 470.06496 -484.16329 0 1696000 -484.16359 -484.16359 -3.2829129 106.18496 -32.606235 -83.427465 -484.16359 0 1696100 -484.16365 -484.16365 -0.22728036 -4.7280686 0.40190732 3.6443202 -484.16365 0 1696200 -484.16365 -484.16365 0.99756917 4.6266804 0.74765273 -2.3816257 -484.16365 0 1696300 -484.16365 -484.16365 0.010777235 0.016639961 -0.024635944 0.040327687 -484.16365 0 1696346 -484.16365 -484.16365 0.00035436895 -0.030801365 0.036098967 -0.0042344949 -484.16365 0 Loop time of 7.08181 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.163290001 -484.163649007 -484.163649007 Force two-norm initial, final = 0.402887 3.89991e-05 Force max component initial, final = 0.374674 2.87752e-05 Final line search alpha, max atom move = 1 2.87752e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2367 | 6.2367 | 6.2367 | 0.0 | 88.07 Neigh | 0.21944 | 0.21944 | 0.21944 | 0.0 | 3.10 Comm | 0.20695 | 0.20695 | 0.20695 | 0.0 | 2.92 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.29 Modify | 0.017111 | 0.017111 | 0.017111 | 0.0 | 0.24 Other | | 0.381 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1696346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696346 -484.15982 -484.15982 8.6212294 -14.3343 -3.407712 43.6057 -484.15982 0 1696400 -484.15984 -484.15984 -0.1749539 -0.031995819 -1.6923344 1.1994685 -484.15984 0 1696500 -484.15984 -484.15984 -2.0696281 0.93383487 -2.5816718 -4.5610474 -484.15984 0 1696600 -484.15984 -484.15984 0.0046155128 -0.0090305665 0.024972237 -0.0020951324 -484.15984 0 1696700 -484.15984 -484.15984 1.5262477e-07 7.6701486e-06 -1.1839184e-05 4.62691e-06 -484.15984 0 1696800 -484.15984 -484.15984 -1.9180677e-06 -3.0540842e-06 -4.0015271e-07 -2.2999662e-06 -484.15984 0 1696900 -484.15984 -484.15984 -2.9867866e-08 -6.6533833e-08 -1.0803177e-08 -1.226659e-08 -484.15984 0 1697000 -484.15984 -484.15984 -2.2338533e-10 -3.8618879e-09 1.513374e-08 -1.1942008e-08 -484.15984 0 1697100 -484.15984 -484.15984 2.2250534e-09 3.3612756e-09 2.25431e-09 1.0595746e-09 -484.15984 0 1697116 -484.15984 -484.15984 -4.1413065e-10 -8.9578092e-10 -1.165419e-09 8.1880797e-10 -484.15984 0 Loop time of 14.7655 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.159821699 -484.159844097 -484.159844097 Force two-norm initial, final = 0.0463854 2.30662e-12 Force max component initial, final = 0.0347595 9.28997e-13 Final line search alpha, max atom move = 1 9.28997e-13 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 92.03 Neigh | 0.093967 | 0.093967 | 0.093967 | 0.0 | 0.64 Comm | 0.23477 | 0.23477 | 0.23477 | 0.0 | 1.59 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.01 Other | | 0.8454 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697116 -484.18886 -484.18886 -65.444032 120.25272 14.412766 -330.99759 -484.18886 0 1697200 -484.18907 -484.18907 -0.047331059 2.3319775 -5.4802186 3.006248 -484.18907 0 1697300 -484.18907 -484.18907 -0.49641412 -0.82198599 -1.0198024 0.35254602 -484.18907 0 1697400 -484.18907 -484.18907 -0.15946046 -0.17042667 0.37304652 -0.68100122 -484.18907 0 1697500 -484.18907 -484.18907 0.51857512 0.39884249 0.72623502 0.43064785 -484.18907 0 1697600 -484.18907 -484.18907 -0.06579613 -0.09867302 -0.073889698 -0.024825672 -484.18907 0 1697700 -484.18907 -484.18907 -2.8008185e-05 -3.839128e-05 -3.6012925e-05 -9.6203511e-06 -484.18907 0 1697800 -484.18907 -484.18907 -7.3241005e-05 -5.974206e-05 -7.570456e-05 -8.4276395e-05 -484.18907 0 1697900 -484.18907 -484.18907 1.4086802e-08 -1.2873035e-08 5.9657984e-08 -4.5245419e-09 -484.18907 0 1698000 -484.18907 -484.18907 4.4912787e-10 1.244501e-09 1.3754357e-08 -1.3651475e-08 -484.18907 0 1698064 -484.18907 -484.18907 1.1252896e-09 -1.2816091e-09 1.3391654e-09 3.3183124e-09 -484.18907 0 Loop time of 18.3699 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.188864036 -484.189072937 -484.189072937 Force two-norm initial, final = 0.293742 3.53297e-12 Force max component initial, final = 0.26385 2.64519e-12 Final line search alpha, max atom move = 1 2.64519e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.446 | 16.446 | 16.446 | 0.0 | 89.53 Neigh | 0.40026 | 0.40026 | 0.40026 | 0.0 | 2.18 Comm | 0.49645 | 0.49645 | 0.49645 | 0.0 | 2.70 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.01 Other | | 1.025 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1698064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698064 -484.25032 -484.25032 -162.64198 236.57914 17.307317 -741.81239 -484.25032 0 1698100 -484.25114 -484.25114 -13.589996 -81.317968 -20.942095 61.490075 -484.25114 0 1698200 -484.25123 -484.25123 4.0496068 3.5347209 6.9410082 1.6730913 -484.25123 0 1698300 -484.25124 -484.25124 0.079835358 0.74784294 -0.54205644 0.033719571 -484.25124 0 1698400 -484.25124 -484.25124 0.6588479 1.1075088 -0.47484347 1.3438784 -484.25124 0 1698500 -484.25124 -484.25124 0.0051317876 0.029037323 -0.033547415 0.019905454 -484.25124 0 1698600 -484.25124 -484.25124 0.00011105762 0.0015119781 -0.00093534613 -0.00024345915 -484.25124 0 1698612 -484.25124 -484.25124 -0.00085978916 -0.00071191393 -0.00092514858 -0.00094230497 -484.25124 0 Loop time of 11.0944 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 = -484.250317482 -484.251237518 -484.251237518 Force two-norm initial, final = 0.645074 1.41928e-06 Force max component initial, final = 0.591295 7.51129e-07 Final line search alpha, max atom move = 1 7.51129e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4456 | 9.4456 | 9.4456 | 0.0 | 85.14 Neigh | 0.67197 | 0.67197 | 0.67197 | 0.0 | 6.06 Comm | 0.30068 | 0.30068 | 0.30068 | 0.0 | 2.71 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.19 Other | | 0.6544 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1698612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698612 -484.3437 -484.3437 -232.78061 341.54989 43.205119 -1083.0968 -484.3437 0 1698700 -484.34567 -484.34567 1.4151354 0.34678481 -8.3672158 12.265837 -484.34567 0 1698800 -484.34571 -484.34571 0.77065262 0.60340419 0.29479934 1.4137543 -484.34571 0 1698900 -484.34571 -484.34571 -0.19107981 -0.21124733 0.05770785 -0.41969995 -484.34571 0 1699000 -484.34571 -484.34571 0.18080803 0.28705354 0.073402757 0.18196779 -484.34571 0 1699100 -484.34571 -484.34571 0.0059052833 0.014346286 0.0077373816 -0.0043678175 -484.34571 0 1699200 -484.34571 -484.34571 0.002396511 0.0044557354 0.0023056144 0.00042818324 -484.34571 0 1699270 -484.34571 -484.34571 0.0025268193 0.0025209844 0.0014108169 0.0036486566 -484.34571 0 Loop time of 13.1589 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.343695649 -484.345712003 -484.345712003 Force two-norm initial, final = 0.942831 4.26061e-06 Force max component initial, final = 0.863226 2.90811e-06 Final line search alpha, max atom move = 1 2.90811e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 86.06 Neigh | 0.59666 | 0.59666 | 0.59666 | 0.0 | 4.53 Comm | 0.4725 | 0.4725 | 0.4725 | 0.0 | 3.59 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.764 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1699270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699270 -484.46811 -484.46811 -283.58864 465.21969 77.447984 -1393.4336 -484.46811 0 1699300 -484.47116 -484.47116 4.2073406 225.73252 -84.195368 -128.91513 -484.47116 0 1699400 -484.47159 -484.47159 -1.1819403 -0.639886 -3.1678378 0.26190301 -484.47159 0 1699500 -484.47159 -484.47159 1.2045661 1.4246487 1.5726188 0.61643093 -484.47159 0 1699600 -484.47159 -484.47159 0.020058127 0.037373108 0.12863762 -0.10583634 -484.47159 0 1699675 -484.47159 -484.47159 0.0018661746 -0.0048596103 0.007119461 0.0033386732 -484.47159 0 Loop time of 8.23517 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.468110241 -484.47158926 -484.47158926 Force two-norm initial, final = 1.22101 8.20205e-06 Force max component initial, final = 1.11037 5.67223e-06 Final line search alpha, max atom move = 1 5.67223e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9783 | 6.9783 | 6.9783 | 0.0 | 84.74 Neigh | 0.47954 | 0.47954 | 0.47954 | 0.0 | 5.82 Comm | 0.21051 | 0.21051 | 0.21051 | 0.0 | 2.56 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.017224 | 0.017224 | 0.017224 | 0.0 | 0.21 Other | | 0.5494 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1699675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699675 -484.6218 -484.6218 -336.61985 567.47121 102.65965 -1679.9904 -484.6218 0 1699700 -484.62623 -484.62623 -4.9993297 38.024239 144.81815 -197.84038 -484.62623 0 1699800 -484.62695 -484.62695 -5.7593978 -1.3868725 -10.732569 -5.158752 -484.62695 0 1699900 -484.62699 -484.62699 1.586616 1.5977423 1.2802059 1.8818997 -484.62699 0 1700000 -484.62699 -484.62699 0.029651477 0.075415905 -0.048957569 0.062496096 -484.62699 0 1700100 -484.62699 -484.62699 -0.00021814675 -0.0077913253 -0.00057433906 0.0077112241 -484.62699 0 1700200 -484.62699 -484.62699 -5.4675608e-06 4.2668017e-05 0.00013327916 -0.00019234986 -484.62699 0 1700300 -484.62699 -484.62699 -1.1629206e-08 -1.8053864e-08 1.7662096e-08 -3.4495851e-08 -484.62699 0 1700400 -484.62699 -484.62699 -3.8280952e-08 -2.5666642e-08 -2.7837608e-08 -6.1338606e-08 -484.62699 0 1700460 -484.62699 -484.62699 4.7113745e-09 -9.9647821e-09 2.2702683e-08 1.3962231e-09 -484.62699 0 Loop time of 15.6817 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.621795692 -484.626986473 -484.626986473 Force two-norm initial, final = 1.47507 2.0554e-11 Force max component initial, final = 1.33841 1.80831e-11 Final line search alpha, max atom move = 1 1.80831e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.674 | 13.674 | 13.674 | 0.0 | 87.20 Neigh | 0.74224 | 0.74224 | 0.74224 | 0.0 | 4.73 Comm | 0.43116 | 0.43116 | 0.43116 | 0.0 | 2.75 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.14 Other | | 0.8115 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1700460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700460 -484.80169 -484.80169 -396.59128 607.94557 134.42869 -1932.1481 -484.80169 0 1700500 -484.80817 -484.80817 246.12676 64.874825 198.32992 475.17552 -484.80817 0 1700600 -484.80872 -484.80872 12.19436 -0.37184324 16.621393 20.333529 -484.80872 0 1700700 -484.80873 -484.80873 -1.0622505 6.2192984 -6.704787 -2.7012628 -484.80873 0 1700800 -484.80873 -484.80873 -0.52605216 -2.1087491 -0.6121115 1.1427041 -484.80873 0 1700900 -484.80873 -484.80873 0.0014818332 0.0022543695 0.022992217 -0.020801087 -484.80873 0 1701000 -484.80873 -484.80873 0.00016297703 0.00015334239 -0.00029647579 0.00063206448 -484.80873 0 1701035 -484.80873 -484.80873 0.00026254314 0.00012876981 0.00031949201 0.0003393676 -484.80873 0 Loop time of 11.8182 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 = -484.801692007 -484.808730544 -484.808730544 Force two-norm initial, final = 1.6874 4.04647e-07 Force max component initial, final = 1.53888 2.70327e-07 Final line search alpha, max atom move = 1 2.70327e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7825 | 9.7825 | 9.7825 | 0.0 | 82.77 Neigh | 0.83157 | 0.83157 | 0.83157 | 0.0 | 7.04 Comm | 0.32982 | 0.32982 | 0.32982 | 0.0 | 2.79 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.01 Other | | 0.8727 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1701035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701035 -485.00396 -485.00396 -430.45531 633.15248 189.91617 -2114.4346 -485.00396 0 1701100 -485.01233 -485.01233 -74.017305 -186.52362 -22.320289 -13.20801 -485.01233 0 1701200 -485.01266 -485.01266 1.7562747 -0.67212536 7.6134498 -1.6725002 -485.01266 0 1701300 -485.01267 -485.01267 -2.7587662 -2.8658015 -0.67721649 -4.7332808 -485.01267 0 1701400 -485.01267 -485.01267 0.51154859 -1.2154578 2.5474958 0.20260776 -485.01267 0 1701500 -485.01267 -485.01267 -0.05176833 -0.15467314 0.10510993 -0.10574177 -485.01267 0 1701554 -485.01267 -485.01267 -0.012211005 -0.027173252 -0.032524518 0.023064757 -485.01267 0 Loop time of 10.8403 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 = -485.003963634 -485.01266664 -485.01266664 Force two-norm initial, final = 1.84382 4.18992e-05 Force max component initial, final = 1.68355 2.58899e-05 Final line search alpha, max atom move = 1 2.58899e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0524 | 9.0524 | 9.0524 | 0.0 | 83.51 Neigh | 0.80882 | 0.80882 | 0.80882 | 0.0 | 7.46 Comm | 0.35087 | 0.35087 | 0.35087 | 0.0 | 3.24 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.01 Other | | 0.6269 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1701554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701554 -485.22329 -485.22329 -473.22262 600.04809 246.10252 -2265.8185 -485.22329 0 1701600 -485.23287 -485.23287 -4.4791283 -55.418426 21.343263 20.637778 -485.23287 0 1701700 -485.23343 -485.23343 1.6732728 -7.2229036 9.4736871 2.7690348 -485.23343 0 1701800 -485.23344 -485.23344 4.583384 6.5179179 4.9355854 2.2966486 -485.23344 0 1701900 -485.23345 -485.23345 -4.2596299 -3.7661058 -5.7800124 -3.2327713 -485.23345 0 1702000 -485.23345 -485.23345 -0.048755522 0.0071249816 -0.031388508 -0.12200304 -485.23345 0 1702100 -485.23345 -485.23345 -0.001674899 -0.0018258081 -0.0011815659 -0.0020173231 -485.23345 0 1702200 -485.23345 -485.23345 -1.496057e-06 -1.2751399e-06 -2.5132323e-06 -6.997988e-07 -485.23345 0 1702300 -485.23345 -485.23345 -2.3494478e-07 -1.0619854e-06 5.5150097e-07 -1.9434989e-07 -485.23345 0 1702360 -485.23345 -485.23345 -1.2251015e-08 -2.4927004e-08 1.996016e-08 -3.1786199e-08 -485.23345 0 Loop time of 16.2574 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.223288916 -485.233445898 -485.233445898 Force two-norm initial, final = 1.96228 3.77699e-11 Force max component initial, final = 1.80351 2.53055e-11 Final line search alpha, max atom move = 1 2.53055e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 85.43 Neigh | 0.88834 | 0.88834 | 0.88834 | 0.0 | 5.46 Comm | 0.35335 | 0.35335 | 0.35335 | 0.0 | 2.17 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.01 Other | | 1.125 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702360 -485.45253 -485.45253 -479.92986 538.50092 314.37375 -2292.6643 -485.45253 0 1702400 -485.46252 -485.46252 -24.666347 -104.90256 -246.91076 277.81428 -485.46252 0 1702500 -485.46334 -485.46334 2.6917031 -1.495343 10.25863 -0.68817719 -485.46334 0 1702600 -485.46338 -485.46338 0.32933898 0.72743408 0.14970042 0.11088244 -485.46338 0 1702700 -485.46338 -485.46338 -0.21596536 -0.21053218 -0.11200465 -0.32535925 -485.46338 0 1702793 -485.46338 -485.46338 0.0019847036 0.0029682855 0.0079525799 -0.0049667546 -485.46338 0 Loop time of 9.21553 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.452530472 -485.463376938 -485.463376938 Force two-norm initial, final = 1.9815 1.2269e-05 Force max component initial, final = 1.82426 6.32577e-06 Final line search alpha, max atom move = 1 6.32577e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4059 | 7.4059 | 7.4059 | 0.0 | 80.36 Neigh | 0.95352 | 0.95352 | 0.95352 | 0.0 | 10.35 Comm | 0.31981 | 0.31981 | 0.31981 | 0.0 | 3.47 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.021329 | 0.021329 | 0.021329 | 0.0 | 0.23 Other | | 0.5148 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 116 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 : 1702793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702793 -485.68165 -485.68165 -469.59203 436.69303 395.66766 -2241.1368 -485.68165 0 1702800 -485.68863 -485.68863 305.96932 311.80839 -196.29572 802.3953 -485.68863 0 1702900 -485.69232 -485.69232 24.116975 41.139735 115.85494 -84.643753 -485.69232 0 1703000 -485.69234 -485.69234 0.53307562 0.7963488 -4.3954499 5.1983279 -485.69234 0 1703100 -485.69234 -485.69234 1.6370122 1.0135796 2.2734804 1.6239766 -485.69234 0 1703200 -485.69234 -485.69234 -0.00060572296 -0.0012676313 0.00088494587 -0.0014344835 -485.69234 0 1703300 -485.69234 -485.69234 4.1447775e-06 7.8861858e-05 4.7307972e-05 -0.0001137355 -485.69234 0 1703400 -485.69234 -485.69234 -1.4348069e-07 -1.42464e-07 -1.5783596e-07 -1.3014211e-07 -485.69234 0 1703500 -485.69234 -485.69234 8.588907e-09 1.6015391e-08 -1.7943262e-08 2.7694592e-08 -485.69234 0 1703510 -485.69234 -485.69234 -9.2937701e-09 -2.4029117e-08 -9.7447952e-09 5.8926022e-09 -485.69234 0 Loop time of 14.2888 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -485.681648381 -485.692343347 -485.692343347 Force two-norm initial, final = 1.93444 2.19508e-11 Force max component initial, final = 1.78266 1.91032e-11 Final line search alpha, max atom move = 1 1.91032e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.397 | 12.397 | 12.397 | 0.0 | 86.76 Neigh | 0.67323 | 0.67323 | 0.67323 | 0.0 | 4.71 Comm | 0.3429 | 0.3429 | 0.3429 | 0.0 | 2.40 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 0.8733 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1703510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703510 -485.89894 -485.89894 -439.54164 276.51533 488.70669 -2083.847 -485.89894 0 1703600 -485.908 -485.908 63.875629 123.86511 2.2290861 65.532693 -485.908 0 1703700 -485.90841 -485.90841 17.006087 40.658014 -8.4162855 18.776531 -485.90841 0 1703800 -485.90848 -485.90848 13.006368 2.8290516 8.6929029 27.497148 -485.90848 0 1703900 -485.90848 -485.90848 0.01960287 -0.1279443 -0.32514128 0.5118942 -485.90848 0 1704000 -485.90849 -485.90849 -0.051611993 -0.043764127 -0.0034577816 -0.10761407 -485.90849 0 1704088 -485.90849 -485.90849 8.0085347e-06 -1.1660537e-05 -0.00034027756 0.0003759637 -485.90849 0 Loop time of 12.3236 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 = -485.898943313 -485.908485096 -485.908485096 Force two-norm initial, final = 1.80288 7.40689e-07 Force max component initial, final = 1.65702 2.99032e-07 Final line search alpha, max atom move = 1 2.99032e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8764 | 9.8764 | 9.8764 | 0.0 | 80.14 Neigh | 1.2278 | 1.2278 | 1.2278 | 0.0 | 9.96 Comm | 0.39689 | 0.39689 | 0.39689 | 0.0 | 3.22 Output | 0.020643 | 0.020643 | 0.020643 | 0.0 | 0.17 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.8006 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 152 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 : 1704088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704088 -486.09239 -486.09239 -412.19085 46.604147 582.12603 -1865.3027 -486.09239 0 1704100 -486.0981 -486.0981 -182.68434 -43.99422 -293.16159 -210.89722 -486.0981 0 1704200 -486.09999 -486.09999 2.239413 1.6200215 2.8477733 2.2504442 -486.09999 0 1704300 -486.10003 -486.10003 2.2975423 2.8573127 3.1205554 0.91475881 -486.10003 0 1704400 -486.10003 -486.10003 -1.2512144 -1.2826757 -1.2801089 -1.1908588 -486.10003 0 1704500 -486.10003 -486.10003 -0.0039594127 -0.0010642805 0.015180226 -0.025994184 -486.10003 0 1704600 -486.10003 -486.10003 0.0017193806 -0.00086557418 0.00024637098 0.005777345 -486.10003 0 1704700 -486.10003 -486.10003 -6.8330666e-05 -0.00011135064 -5.5282901e-05 -3.8358459e-05 -486.10003 0 1704800 -486.10003 -486.10003 -4.8239754e-08 -5.1529315e-08 -6.0820938e-08 -3.2369009e-08 -486.10003 0 1704900 -486.10003 -486.10003 3.3579957e-08 -1.3938663e-08 8.7625394e-08 2.705314e-08 -486.10003 0 1704972 -486.10003 -486.10003 2.7293971e-09 1.2560626e-08 -9.1554512e-10 -3.4568892e-09 -486.10003 0 Loop time of 17.5762 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.092385751 -486.100028676 -486.100028676 Force two-norm initial, final = 1.62923 1.08355e-11 Force max component initial, final = 1.48282 9.98171e-12 Final line search alpha, max atom move = 1 9.98171e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.063 | 15.063 | 15.063 | 0.0 | 85.70 Neigh | 0.58295 | 0.58295 | 0.58295 | 0.0 | 3.32 Comm | 0.65937 | 0.65937 | 0.65937 | 0.0 | 3.75 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 1.268 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1704972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704972 -486.25042 -486.25042 -346.98413 -210.97694 681.4092 -1511.3846 -486.25042 0 1705000 -486.25486 -486.25486 137.25901 171.52771 -104.61401 344.86334 -486.25486 0 1705100 -486.25555 -486.25555 5.5446703 10.008189 10.267987 -3.6421651 -486.25555 0 1705200 -486.25557 -486.25557 2.4537652 3.6182997 1.5325891 2.2104068 -486.25557 0 1705300 -486.25557 -486.25557 0.50770174 0.16868037 0.33371358 1.0207113 -486.25557 0 1705400 -486.25557 -486.25557 -0.01815791 -0.30601059 0.41697546 -0.1654386 -486.25557 0 1705500 -486.25557 -486.25557 -0.016534626 0.19091006 -0.33290751 0.092393567 -486.25557 0 1705600 -486.25557 -486.25557 0.12088696 -0.15993015 0.51609415 0.0064968963 -486.25557 0 1705700 -486.25557 -486.25557 -0.0027910015 -0.0012189273 0.0072153821 -0.014369459 -486.25557 0 1705800 -486.25557 -486.25557 -0.0016512097 0.0010586786 0.0014527293 -0.0074650371 -486.25557 0 1705900 -486.25557 -486.25557 -2.0761596e-06 -1.057596e-05 8.1962748e-06 -3.8487941e-06 -486.25557 0 1706000 -486.25557 -486.25557 -3.7644566e-09 -1.3123285e-08 -7.8193808e-09 9.6492965e-09 -486.25557 0 1706028 -486.25557 -486.25557 1.3366578e-08 4.7118467e-08 4.1028248e-09 -1.1121559e-08 -486.25557 0 Loop time of 20.7468 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.250418817 -486.255572281 -486.255572281 Force two-norm initial, final = 1.3871 4.40485e-11 Force max component initial, final = 1.20117 3.74408e-11 Final line search alpha, max atom move = 1 3.74408e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 86.46 Neigh | 0.56864 | 0.56864 | 0.56864 | 0.0 | 2.74 Comm | 0.64765 | 0.64765 | 0.64765 | 0.0 | 3.12 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0023437 | 0.0023437 | 0.0023437 | 0.0 | 0.01 Other | | 1.59 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 83 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 : 1706028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706028 -486.36452 -486.36452 -218.99226 -396.40936 780.47957 -1041.047 -486.36452 0 1706100 -486.36711 -486.36711 4.9532397 -1.5125722 10.357512 6.014779 -486.36711 0 1706200 -486.36719 -486.36719 0.79825808 3.5010653 1.0514738 -2.1577649 -486.36719 0 1706300 -486.36719 -486.36719 -0.27436727 -0.43998189 0.1350878 -0.51820773 -486.36719 0 1706400 -486.36719 -486.36719 -0.00078856821 0.0026241081 -0.0034981747 -0.001491638 -486.36719 0 1706500 -486.36719 -486.36719 -3.8079881e-05 -7.0830144e-05 -9.7087296e-05 5.3677797e-05 -486.36719 0 1706520 -486.36719 -486.36719 -1.0732739e-05 6.7617578e-06 5.5615034e-06 -4.4521479e-05 -486.36719 0 Loop time of 10.1178 on 1 procs for 492 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.364518178 -486.367194734 -486.367194734 Force two-norm initial, final = 1.11821 3.61766e-08 Force max component initial, final = 0.827201 3.53819e-08 Final line search alpha, max atom move = 1 3.53819e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6561 | 8.6561 | 8.6561 | 0.0 | 85.55 Neigh | 0.7046 | 0.7046 | 0.7046 | 0.0 | 6.96 Comm | 0.1386 | 0.1386 | 0.1386 | 0.0 | 1.37 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.01 Other | | 0.6172 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 90 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 : 1706520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706520 -486.43036 -486.43036 -115.45646 -607.99879 852.88288 -591.25346 -486.43036 0 1706600 -486.43137 -486.43137 4.7790362 9.8503483 7.2922559 -2.8054955 -486.43137 0 1706700 -486.43139 -486.43139 -0.38746597 0.0244053 1.1560521 -2.3428553 -486.43139 0 1706800 -486.43139 -486.43139 -0.51437289 -3.0825065 -1.5655878 3.1049757 -486.43139 0 1706900 -486.43139 -486.43139 -0.21463973 -0.15054605 -1.1673103 0.67393714 -486.43139 0 1707000 -486.43139 -486.43139 0.012645238 0.0090365688 0.00630896 0.022590185 -486.43139 0 1707100 -486.43139 -486.43139 0.00011984489 0.00026854287 0.00023885268 -0.00014786088 -486.43139 0 1707200 -486.43139 -486.43139 2.0424063e-08 1.0307825e-08 6.0657202e-08 -9.6928395e-09 -486.43139 0 1707223 -486.43139 -486.43139 1.1465755e-08 1.3648213e-08 3.6372815e-09 1.7111771e-08 -486.43139 0 Loop time of 13.7578 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.430358295 -486.431389518 -486.431389518 Force two-norm initial, final = 0.969998 2.74734e-11 Force max component initial, final = 0.677604 1.35965e-11 Final line search alpha, max atom move = 1 1.35965e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 88.69 Neigh | 0.42377 | 0.42377 | 0.42377 | 0.0 | 3.08 Comm | 0.33419 | 0.33419 | 0.33419 | 0.0 | 2.43 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.15 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.01 Other | | 0.7758 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1707223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707223 -486.44985 -486.44985 -38.504965 -832.06127 890.29613 -173.74976 -486.44985 0 1707300 -486.4502 -486.4502 0.64698575 0.51681826 1.1504452 0.27369379 -486.4502 0 1707400 -486.4502 -486.4502 -0.22514539 -0.21156766 0.042880877 -0.50674938 -486.4502 0 1707500 -486.4502 -486.4502 -0.0062987153 0.015508005 -0.0076305692 -0.026773582 -486.4502 0 1707572 -486.4502 -486.4502 0.010901185 0.0087285342 0.0062884861 0.017686535 -486.4502 0 Loop time of 6.86735 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.44985481 -486.45019913 -486.45019913 Force two-norm initial, final = 0.979542 2.16497e-05 Force max component initial, final = 0.707284 1.40512e-05 Final line search alpha, max atom move = 1 1.40512e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9616 | 5.9616 | 5.9616 | 0.0 | 86.81 Neigh | 0.18625 | 0.18625 | 0.18625 | 0.0 | 2.71 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 2.47 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.01 Other | | 0.5492 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1707572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707572 -486.43039 -486.43039 41.866542 -948.83665 889.69572 184.74056 -486.43039 0 1707600 -486.43075 -486.43075 -3.5003537 -3.2889905 -3.35301 -3.8590607 -486.43075 0 1707700 -486.43076 -486.43076 -2.071795 -3.2576549 -1.3348468 -1.6228833 -486.43076 0 1707800 -486.43076 -486.43076 -0.41484269 -1.8518771 0.5259578 0.081391241 -486.43076 0 1707900 -486.43076 -486.43076 -0.22630982 -0.85741565 0.71128713 -0.53280094 -486.43076 0 1708000 -486.43076 -486.43076 -0.19381819 -0.061980101 -0.24389428 -0.27558018 -486.43076 0 1708100 -486.43076 -486.43076 -0.0011915502 -0.00092533304 -0.0013518107 -0.0012975068 -486.43076 0 1708200 -486.43076 -486.43076 -0.00012038221 -0.00016359999 -5.9823799e-05 -0.00013772283 -486.43076 0 1708300 -486.43076 -486.43076 -1.1638369e-07 1.8246259e-08 1.1951583e-07 -4.8691315e-07 -486.43076 0 1708359 -486.43076 -486.43076 -1.5258549e-08 -1.0903268e-08 -2.3679862e-08 -1.1192517e-08 -486.43076 0 Loop time of 15.136 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 = -486.430386142 -486.430757349 -486.430757349 Force two-norm initial, final = 1.04521 2.60802e-11 Force max component initial, final = 0.753774 1.88053e-11 Final line search alpha, max atom move = 1 1.88053e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.877 | 13.877 | 13.877 | 0.0 | 91.68 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 1.06 Comm | 0.24042 | 0.24042 | 0.24042 | 0.0 | 1.59 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.14 Modify | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.15 Other | | 0.8147 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 16 Dangerous builds = 8 All done Total wall time: 9:28:57 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 0 0) to (4.32008 2.4942 118.117) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7601 4.9884 6.10951 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -484.53458 -484.53458 3925.2522 -3704.4709 -3704.4709 19184.698 -484.53458 0 100 -485.34164 -485.34164 8.5432603 102.67543 -241.11887 164.07323 -485.34164 0 200 -485.34902 -485.34902 27.1702 1.5125471 48.490167 31.507886 -485.34902 0 300 -485.63512 -485.63512 -508.69291 -909.10866 -76.407605 -540.56245 -485.63512 0 400 -486.24338 -486.24338 -1073.2291 1487.1721 -822.02909 -3884.8302 -486.24338 0 500 -486.35884 -486.35884 -377.64697 -108.30728 -118.71252 -905.9211 -486.35884 0 600 -486.41585 -486.41585 -164.85885 -269.76081 -73.863585 -150.95215 -486.41585 0 700 -486.44009 -486.44009 -80.038098 152.49934 -326.47866 -66.134979 -486.44009 0 800 -486.44987 -486.44987 -266.77971 -587.61794 -480.30709 267.58591 -486.44987 0 900 -486.45431 -486.45431 -23.194229 -49.267183 -3.1013205 -17.214182 -486.45431 0 1000 -486.4579 -486.4579 -52.170262 54.436006 -191.68336 -19.26343 -486.4579 0 1100 -486.46797 -486.46797 5.5552386 19.418278 -4.7181409 1.9655784 -486.46797 0 1200 -486.46858 -486.46858 110.9098 -72.136215 237.64727 167.21835 -486.46858 0 1300 -486.46893 -486.46893 -15.440555 -4.2621437 -25.150909 -16.908613 -486.46893 0 1400 -486.46897 -486.46897 -40.517797 -56.436889 -55.436269 -9.6802326 -486.46897 0 1500 -486.46903 -486.46903 -22.484961 -18.730323 -17.993112 -30.731449 -486.46903 0 1600 -486.46904 -486.46904 -2.4483635 0.73595797 1.5659226 -9.6469711 -486.46904 0 1700 -486.46904 -486.46904 -1.1670872 -2.1549558 -0.44209714 -0.90420869 -486.46904 0 1800 -486.46904 -486.46904 0.41967021 -0.21867511 0.36986983 1.1078159 -486.46904 0 1900 -486.46904 -486.46904 -0.83005022 -1.4220488 -0.53234623 -0.53575561 -486.46904 0 2000 -486.46904 -486.46904 0.10171769 -0.30082746 -2.0573788 2.6633593 -486.46904 0 2100 -486.46904 -486.46904 -0.027824337 0.046436073 -0.15268868 0.022779594 -486.46904 0 2200 -486.46904 -486.46904 -0.054393608 -0.067478421 -0.092506913 -0.0031954902 -486.46904 0 2300 -486.46904 -486.46904 -2.9887302e-06 0.00015961906 0.00011704299 -0.00028562824 -486.46904 0 2328 -486.46904 -486.46904 -0.0011382281 -0.0032291112 0.0041227351 -0.0043083084 -486.46904 0 Loop time of 52.2928 on 1 procs for 2328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.534575215 -486.469043109 -486.469043109 Force two-norm initial, final = 17.4758 5.42663e-06 Force max component initial, final = 15.2398 3.42238e-06 Final line search alpha, max atom move = 1 3.42238e-06 Iterations, force evaluations = 2328 4656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.522 | 39.522 | 39.522 | 0.0 | 75.58 Neigh | 7.4773 | 7.4773 | 7.4773 | 0.0 | 14.30 Comm | 1.8356 | 1.8356 | 1.8356 | 0.0 | 3.51 Output | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.436 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 889 Dangerous builds = 505 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328 -484.50188 -484.50188 3950.5196 4432.3874 -11729.325 19148.496 -484.50188 0 2400 -486.05028 -486.05028 -631.13436 -2331.2964 -2453.6998 2891.5931 -486.05028 0 2500 -486.4273 -486.4273 306.86618 963.18429 92.676324 -135.26207 -486.4273 0 2600 -486.44558 -486.44558 -123.96364 -85.489192 -242.38269 -44.019049 -486.44558 0 2700 -486.44759 -486.44759 172.99427 110.82395 357.91921 50.239655 -486.44759 0 2800 -486.44911 -486.44911 12.305884 6.9327793 13.836776 16.148098 -486.44911 0 2900 -486.44986 -486.44986 26.997658 21.37165 43.375685 16.245639 -486.44986 0 3000 -486.44998 -486.44998 -9.2785237 16.603849 6.3295881 -50.769008 -486.44998 0 3100 -486.45017 -486.45017 4.4206175 -5.4618753 9.666734 9.0569939 -486.45017 0 3200 -486.4502 -486.4502 2.2321503 -1.091263 0.50898755 7.2787263 -486.4502 0 3300 -486.45022 -486.45022 -2.4709374 -2.1133191 -1.9482877 -3.3512053 -486.45022 0 3400 -486.45023 -486.45023 0.88160153 4.5732675 0.82435344 -2.7528164 -486.45023 0 3500 -486.45024 -486.45024 5.9325372 -2.501595 17.119649 3.179558 -486.45024 0 3600 -486.45025 -486.45025 -1.4321592 -6.9361128 -0.2531901 2.8928253 -486.45025 0 3700 -486.45026 -486.45026 0.34643383 0.20216495 -0.24540892 1.0825455 -486.45026 0 3800 -486.45026 -486.45026 -0.0039840121 -0.42592208 -0.23747322 0.65144327 -486.45026 0 3900 -486.45026 -486.45026 0.66419627 0.42597954 0.83239032 0.73421894 -486.45026 0 4000 -486.45026 -486.45026 0.051908989 0.031980628 0.051953609 0.07179273 -486.45026 0 4100 -486.45026 -486.45026 -0.50827432 -0.28430657 -0.76384431 -0.47667206 -486.45026 0 4200 -486.45026 -486.45026 -0.0027882723 -0.014683474 -0.0094498097 0.015768466 -486.45026 0 4300 -486.45026 -486.45026 -0.0010467367 0.0024866785 -0.011402184 0.0057752953 -486.45026 0 4343 -486.45026 -486.45026 0.00025000629 0.00048593208 0.00037453187 -0.00011044507 -486.45026 0 Loop time of 42.5202 on 1 procs for 2015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.501881435 -486.450257085 -486.450257085 Force two-norm initial, final = 19.5995 2.17476e-06 Force max component initial, final = 15.2115 3.84813e-07 Final line search alpha, max atom move = 1 3.84813e-07 Iterations, force evaluations = 2015 4028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.837 | 34.837 | 34.837 | 0.0 | 81.93 Neigh | 3.9202 | 3.9202 | 3.9202 | 0.0 | 9.22 Comm | 1.2351 | 1.2351 | 1.2351 | 0.0 | 2.90 Output | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.527 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 465 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4343 -486.44974 -486.44974 1.1120919 -148.04449 146.54249 4.8382741 -486.44974 0 4400 -486.44974 -486.44974 0.14337011 0.32507586 0.49549886 -0.39046439 -486.44974 0 4500 -486.44974 -486.44974 0.012175521 0.059875832 0.040275565 -0.063624835 -486.44974 0 4600 -486.44974 -486.44974 0.00024949819 0.00053036824 -0.00087381973 0.0010919461 -486.44974 0 4700 -486.44974 -486.44974 1.2863344e-05 6.5980528e-05 9.4427721e-05 -0.00012181822 -486.44974 0 4799 -486.44974 -486.44974 1.2841256e-08 1.0380283e-08 8.0092066e-09 2.013428e-08 -486.44974 0 Loop time of 8.66772 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.449736073 -486.449743898 -486.449743898 Force two-norm initial, final = 0.165597 2.16613e-11 Force max component initial, final = 0.117609 1.59951e-11 Final line search alpha, max atom move = 1 1.59951e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0214 | 8.0214 | 8.0214 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17938 | 0.17938 | 0.17938 | 0.0 | 2.07 Output | 0.020598 | 0.020598 | 0.020598 | 0.0 | 0.24 Modify | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.25 Other | | 0.425 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4799 -486.44822 -486.44822 3.2092358 -150.80213 146.25219 14.177644 -486.44822 0 4800 -486.44823 -486.44823 -4.5375009 3.3694331 -8.035537 -8.9463989 -486.44823 0 4900 -486.44823 -486.44823 0.043991615 0.089273834 -0.13949151 0.18219252 -486.44823 0 5000 -486.44823 -486.44823 -0.001916884 -0.0012476009 -0.0020714404 -0.0024316108 -486.44823 0 5100 -486.44823 -486.44823 -0.00033924523 -0.00034233829 5.3032158e-05 -0.00072842955 -486.44823 0 5200 -486.44823 -486.44823 -2.7988622e-07 -1.0383696e-07 -5.1768332e-07 -2.1813839e-07 -486.44823 0 5217 -486.44823 -486.44823 2.8354497e-06 2.7867387e-06 2.876719e-06 2.8428915e-06 -486.44823 0 Loop time of 7.99677 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.448224235 -486.448232531 -486.448232531 Force two-norm initial, final = 0.16737 4.54705e-09 Force max component initial, final = 0.1198 2.28519e-09 Final line search alpha, max atom move = 1 2.28519e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2114 | 7.2114 | 7.2114 | 0.0 | 90.18 Neigh | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.55 Comm | 0.27044 | 0.27044 | 0.27044 | 0.0 | 3.38 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.01 Other | | 0.4701 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 5217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5217 -486.44576 -486.44576 5.2183589 -153.24139 145.79172 23.104748 -486.44576 0 5300 -486.44577 -486.44577 -0.074830553 -0.31147294 -0.21490741 0.30188869 -486.44577 0 5400 -486.44577 -486.44577 -0.02731697 0.091694685 0.035562607 -0.2092082 -486.44577 0 5500 -486.44577 -486.44577 0.00076249512 0.025534613 -0.0095046951 -0.013742433 -486.44577 0 5600 -486.44577 -486.44577 -0.00037084744 -0.00036519424 -0.00037902564 -0.00036832245 -486.44577 0 5700 -486.44577 -486.44577 -5.2606553e-09 3.7737151e-09 -8.4455113e-09 -1.111017e-08 -486.44577 0 5800 -486.44577 -486.44577 -1.0025274e-09 -3.1966682e-09 1.5741602e-09 -1.3850741e-09 -486.44577 0 5804 -486.44577 -486.44577 6.9972042e-09 -1.6404633e-09 6.9374167e-09 1.5694659e-08 -486.44577 0 Loop time of 11.2056 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.445757696 -486.445766792 -486.445766792 Force two-norm initial, final = 0.169202 1.57221e-11 Force max component initial, final = 0.121738 1.24681e-11 Final line search alpha, max atom move = 1 1.24681e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 92.07 Neigh | 0.026009 | 0.026009 | 0.026009 | 0.0 | 0.23 Comm | 0.23947 | 0.23947 | 0.23947 | 0.0 | 2.14 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.01 Other | | 0.6214 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 5804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5804 -486.44238 -486.44238 7.1353346 -155.36016 145.16205 31.60411 -486.44238 0 5900 -486.44239 -486.44239 -0.89316438 -1.792177 -0.053209021 -0.83410711 -486.44239 0 6000 -486.44239 -486.44239 -0.25618757 -0.023808286 -0.40521521 -0.33953923 -486.44239 0 6100 -486.44239 -486.44239 -0.17033089 -0.28516451 -0.10542152 -0.12040666 -486.44239 0 6200 -486.44239 -486.44239 -0.0071796681 0.026872937 -0.028375578 -0.020036363 -486.44239 0 6300 -486.44239 -486.44239 -0.00016588612 -0.00013625869 -7.7042966e-05 -0.00028435671 -486.44239 0 6400 -486.44239 -486.44239 -3.245416e-07 6.2818853e-07 -1.8706066e-06 2.6879332e-07 -486.44239 0 6500 -486.44239 -486.44239 -3.0943803e-08 -2.2915526e-08 -2.7650724e-08 -4.2265159e-08 -486.44239 0 6600 -486.44239 -486.44239 -1.6901943e-08 1.6021059e-08 -4.5190519e-08 -2.153637e-08 -486.44239 0 6700 -486.44239 -486.44239 -1.1099956e-08 -9.4186272e-09 -7.8573131e-09 -1.6023928e-08 -486.44239 0 6739 -486.44239 -486.44239 1.0713783e-09 -3.2994282e-09 3.2369806e-09 3.2765826e-09 -486.44239 0 Loop time of 17.8894 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.442382178 -486.442392348 -486.442392348 Force two-norm initial, final = 0.171036 5.59504e-12 Force max component initial, final = 0.123422 2.62132e-12 Final line search alpha, max atom move = 1 2.62132e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.252 | 16.252 | 16.252 | 0.0 | 90.85 Neigh | 0.042302 | 0.042302 | 0.042302 | 0.0 | 0.24 Comm | 0.28784 | 0.28784 | 0.28784 | 0.0 | 1.61 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.01 Other | | 1.305 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 6739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6739 -486.43815 -486.43815 8.9567981 -157.15708 144.36515 39.662325 -486.43815 0 6800 -486.43816 -486.43816 -1.5358907 -2.8522284 -1.2150387 -0.54040494 -486.43816 0 6900 -486.43816 -486.43816 -0.16010208 0.020470137 0.090193108 -0.59096949 -486.43816 0 7000 -486.43816 -486.43816 -0.093173859 -0.30763018 -0.042380668 0.070489271 -486.43816 0 7100 -486.43816 -486.43816 -0.0065496967 0.066075549 0.051430713 -0.13715535 -486.43816 0 7161 -486.43816 -486.43816 0.00042774938 0.00077580919 0.00057169301 -6.4254073e-05 -486.43816 0 Loop time of 8.12837 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.438145002 -486.438156467 -486.438156467 Force two-norm initial, final = 0.172819 1.46204e-06 Force max component initial, final = 0.12485 6.16367e-07 Final line search alpha, max atom move = 1 6.16367e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3962 | 7.3962 | 7.3962 | 0.0 | 90.99 Neigh | 0.0084381 | 0.0084381 | 0.0084381 | 0.0 | 0.10 Comm | 0.2305 | 0.2305 | 0.2305 | 0.0 | 2.84 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.26 Other | | 0.4717 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 7161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7161 -486.43309 -486.43309 10.680294 -158.63118 143.40402 47.268043 -486.43309 0 7200 -486.43311 -486.43311 1.1510325 0.75583969 1.1619891 1.5352687 -486.43311 0 7300 -486.43311 -486.43311 -0.033734307 0.014752164 -0.021842806 -0.09411228 -486.43311 0 7400 -486.43311 -486.43311 0.0024317183 0.0019818079 -0.0024040129 0.0077173599 -486.43311 0 7500 -486.43311 -486.43311 -0.00014765486 0.00058578092 -0.00028391794 -0.00074482756 -486.43311 0 7542 -486.43311 -486.43311 -3.9864454e-06 1.0564968e-05 -5.768969e-06 -1.6755335e-05 -486.43311 0 Loop time of 7.32336 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.433094826 -486.433107755 -486.433107755 Force two-norm initial, final = 0.174503 4.49836e-08 Force max component initial, final = 0.126021 1.33109e-08 Final line search alpha, max atom move = 1 1.33109e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6194 | 6.6194 | 6.6194 | 0.0 | 90.39 Neigh | 0.13065 | 0.13065 | 0.13065 | 0.0 | 1.78 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 2.05 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.01 Other | | 0.4223 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 7542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7542 -486.42728 -486.42728 12.302141 -159.78566 142.27983 54.412259 -486.42728 0 7600 -486.4273 -486.4273 0.5149344 1.4478144 -1.0274183 1.1244072 -486.4273 0 7700 -486.4273 -486.4273 -0.015649941 -0.28607609 0.25391893 -0.014792663 -486.4273 0 7800 -486.4273 -486.4273 -0.049523287 -0.051855255 -0.10263141 0.0059168028 -486.4273 0 7900 -486.4273 -486.4273 -0.0038987961 -0.12248982 -0.023354823 0.13414825 -486.4273 0 8000 -486.4273 -486.4273 -8.8917389e-06 -1.4059739e-05 -5.5972625e-06 -7.0182158e-06 -486.4273 0 8027 -486.4273 -486.4273 1.2447699e-07 4.9805864e-07 -4.0821506e-07 2.8358739e-07 -486.4273 0 Loop time of 9.33161 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 = -486.427281391 -486.427295903 -486.427295903 Force two-norm initial, final = 0.176046 2.40458e-09 Force max component initial, final = 0.126939 6.1885e-10 Final line search alpha, max atom move = 1 6.1885e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4671 | 8.4671 | 8.4671 | 0.0 | 90.74 Neigh | 0.065473 | 0.065473 | 0.065473 | 0.0 | 0.70 Comm | 0.1581 | 0.1581 | 0.1581 | 0.0 | 1.69 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.01 Other | | 0.6397 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 8027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8027 -486.42076 -486.42076 13.821715 -160.62018 140.99764 61.087685 -486.42076 0 8100 -486.42077 -486.42077 0.067498382 1.2758665 0.12567901 -1.1990503 -486.42077 0 8200 -486.42077 -486.42077 0.10585226 0.23285691 -0.48308035 0.5677802 -486.42077 0 8300 -486.42077 -486.42077 -0.071467955 -0.6007912 -0.16369445 0.55008179 -486.42077 0 8400 -486.42077 -486.42077 -0.00067232991 0.0040496207 0.0066519656 -0.012718576 -486.42077 0 8500 -486.42077 -486.42077 -6.0033048e-06 1.638094e-06 1.4855821e-06 -2.1133591e-05 -486.42077 0 Loop time of 9.07172 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.420755272 -486.420771439 -486.420771439 Force two-norm initial, final = 0.177412 3.13723e-08 Force max component initial, final = 0.127603 1.67892e-08 Final line search alpha, max atom move = 1 1.67892e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2257 | 8.2257 | 8.2257 | 0.0 | 90.67 Neigh | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.29 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 1.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.6618 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 8500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8500 -486.41357 -486.41357 15.237114 -161.13838 139.56059 67.289139 -486.41357 0 8600 -486.41359 -486.41359 -2.4941055 -1.6920541 -1.6585198 -4.1317424 -486.41359 0 8700 -486.41359 -486.41359 -0.32168912 0.20791212 -0.38363551 -0.78934398 -486.41359 0 8800 -486.41359 -486.41359 0.29349209 0.16897929 0.2338342 0.47766278 -486.41359 0 8900 -486.41359 -486.41359 0.00097600706 0.0028023275 -0.008284697 0.0084103907 -486.41359 0 8996 -486.41359 -486.41359 0.00041134952 -0.0018833728 0.0028789038 0.00023851757 -486.41359 0 Loop time of 9.55484 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.413567641 -486.413585491 -486.413585491 Force two-norm initial, final = 0.17857 2.75712e-06 Force max component initial, final = 0.128016 2.28702e-06 Final line search alpha, max atom move = 1 2.28702e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6054 | 8.6054 | 8.6054 | 0.0 | 90.06 Neigh | 0.088679 | 0.088679 | 0.088679 | 0.0 | 0.93 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 1.71 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.01 Other | | 0.6962 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 8996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8996 -486.40577 -486.40577 16.547759 -161.34596 137.97557 73.013664 -486.40577 0 9000 -486.40578 -486.40578 13.08517 -68.391243 54.355769 53.290983 -486.40578 0 9100 -486.40579 -486.40579 0.59780797 0.41050576 0.85553012 0.52738803 -486.40579 0 9200 -486.40579 -486.40579 -0.0101736 -0.14669884 0.31048052 -0.19430248 -486.40579 0 9300 -486.40579 -486.40579 -0.033509087 -0.15482777 0.05311744 0.001183073 -486.40579 0 9400 -486.40579 -486.40579 0.0016066421 0.0017570197 0.0019411311 0.0011217756 -486.40579 0 9458 -486.40579 -486.40579 -3.6804945e-07 1.3514914e-06 -2.4637404e-07 -2.2092657e-06 -486.40579 0 Loop time of 8.90383 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.405770037 -486.405789556 -486.405789556 Force two-norm initial, final = 0.179493 1.97472e-08 Force max component initial, final = 0.128182 4.86293e-09 Final line search alpha, max atom move = 1 4.86293e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0515 | 8.0515 | 8.0515 | 0.0 | 90.43 Neigh | 0.068301 | 0.068301 | 0.068301 | 0.0 | 0.77 Comm | 0.22969 | 0.22969 | 0.22969 | 0.0 | 2.58 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.5531 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 9458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9458 -486.39741 -486.39741 17.751808 -161.24185 136.23829 78.258986 -486.39741 0 9500 -486.39743 -486.39743 -0.038017848 3.1342565 0.90683186 -4.1551419 -486.39743 0 9600 -486.39744 -486.39744 0.032281314 -0.022951983 0.10697735 0.012818575 -486.39744 0 9700 -486.39744 -486.39744 -0.00031503836 -0.032118697 0.0043459355 0.026827647 -486.39744 0 9800 -486.39744 -486.39744 -0.00078601652 -0.001255549 -0.0028382908 0.0017357902 -486.39744 0 9900 -486.39744 -486.39744 -1.3688075e-06 -9.0851914e-07 -2.1052793e-07 -2.9873754e-06 -486.39744 0 9957 -486.39744 -486.39744 1.7979116e-08 2.2813753e-08 2.6820246e-08 4.3033496e-09 -486.39744 0 Loop time of 9.66777 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.397414151 -486.39743529 -486.39743529 Force two-norm initial, final = 0.180153 4.48014e-11 Force max component initial, final = 0.1281 2.13067e-11 Final line search alpha, max atom move = 1 2.13067e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6568 | 8.6568 | 8.6568 | 0.0 | 89.54 Neigh | 0.194 | 0.194 | 0.194 | 0.0 | 2.01 Comm | 0.22553 | 0.22553 | 0.22553 | 0.0 | 2.33 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.021394 | 0.021394 | 0.021394 | 0.0 | 0.22 Other | | 0.5698 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9957 -486.38855 -486.38855 18.850323 -160.83708 134.36196 83.026084 -486.38855 0 10000 -486.38857 -486.38857 -4.9973412 -3.8395231 -5.8376196 -5.314881 -486.38857 0 10100 -486.38857 -486.38857 -0.017210086 0.0047793523 -0.08039931 0.0239897 -486.38857 0 10171 -486.38857 -486.38857 0.0087616856 -0.022914793 0.017320555 0.031879295 -486.38857 0 Loop time of 4.15654 on 1 procs for 214 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 = -486.388551621 -486.388574298 -486.388574298 Force two-norm initial, final = 0.180539 3.97628e-05 Force max component initial, final = 0.12778 2.53268e-05 Final line search alpha, max atom move = 1 2.53268e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7501 | 3.7501 | 3.7501 | 0.0 | 90.22 Neigh | 0.047833 | 0.047833 | 0.047833 | 0.0 | 1.15 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 3.18 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Other | | 0.2258 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 10171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10171 -486.37923 -486.37923 19.851879 -160.1589 132.36599 87.348541 -486.37923 0 10200 -486.37926 -486.37926 1.9982284 -0.46926905 0.2698548 6.1940994 -486.37926 0 10300 -486.37926 -486.37926 0.45171818 0.043651368 0.45044543 0.86105775 -486.37926 0 10400 -486.37926 -486.37926 0.031268697 -0.044838895 -0.0065562519 0.14520124 -486.37926 0 10427 -486.37926 -486.37926 -0.0017651646 -0.004439234 -0.016905976 0.016049716 -486.37926 0 Loop time of 4.91794 on 1 procs for 256 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 = -486.379233829 -486.37925795 -486.37925795 Force two-norm initial, final = 0.180663 2.92852e-05 Force max component initial, final = 0.127242 1.34308e-05 Final line search alpha, max atom move = 1 1.34308e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.47 | 4.47 | 4.47 | 0.0 | 90.89 Neigh | 0.008503 | 0.008503 | 0.008503 | 0.0 | 0.17 Comm | 0.13087 | 0.13087 | 0.13087 | 0.0 | 2.66 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.43 Other | | 0.2876 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 10427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10427 -486.36951 -486.36951 20.728869 -159.14878 130.18575 91.14963 -486.36951 0 10500 -486.36954 -486.36954 0.051492431 0.80340434 -0.00074449501 -0.64818255 -486.36954 0 10600 -486.36954 -486.36954 0.11702803 0.18450594 0.086000875 0.08057727 -486.36954 0 10700 -486.36954 -486.36954 0.014171101 0.013746741 0.018880649 0.0098859143 -486.36954 0 10800 -486.36954 -486.36954 1.4898966e-05 -0.00058633649 -0.00042110183 0.0010521352 -486.36954 0 10900 -486.36954 -486.36954 -4.9408213e-09 -5.7286794e-09 -9.7385882e-09 6.4480377e-10 -486.36954 0 10915 -486.36954 -486.36954 1.5791453e-08 6.3078171e-09 8.1054402e-09 3.2961101e-08 -486.36954 0 Loop time of 9.42571 on 1 procs for 488 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.369511813 -486.369537199 -486.369537199 Force two-norm initial, final = 0.180424 3.84629e-11 Force max component initial, final = 0.126441 2.61867e-11 Final line search alpha, max atom move = 1 2.61867e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.562 | 8.562 | 8.562 | 0.0 | 90.84 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 0.32 Comm | 0.23635 | 0.23635 | 0.23635 | 0.0 | 2.51 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.01 Other | | 0.5958 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 10915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10915 -486.35944 -486.35944 13.345855 -166.39191 113.50108 92.928391 -486.35944 0 11000 -486.35947 -486.35947 0.059638384 0.10223543 0.21134854 -0.13466882 -486.35947 0 11100 -486.35947 -486.35947 0.085544677 0.059232538 -0.016541273 0.21394277 -486.35947 0 11200 -486.35947 -486.35947 -0.0013567862 0.0043308353 -0.0035179807 -0.0048832133 -486.35947 0 11300 -486.35947 -486.35947 2.6967104e-05 2.3856828e-05 2.3013814e-05 3.4030671e-05 -486.35947 0 11400 -486.35947 -486.35947 1.8439566e-08 2.9725464e-08 8.1878736e-09 1.7405362e-08 -486.35947 0 11414 -486.35947 -486.35947 1.3088597e-08 6.2169005e-09 -1.6359093e-08 4.9407984e-08 -486.35947 0 Loop time of 9.70465 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 = -486.359440594 -486.359466329 -486.359466329 Force two-norm initial, final = 0.178056 4.45167e-11 Force max component initial, final = 0.132197 3.92536e-11 Final line search alpha, max atom move = 1 3.92536e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6301 | 8.6301 | 8.6301 | 0.0 | 88.93 Neigh | 0.076886 | 0.076886 | 0.076886 | 0.0 | 0.79 Comm | 0.34 | 0.34 | 0.34 | 0.0 | 3.50 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.6563 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 11414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11414 -486.34908 -486.34908 22.105532 -156.39102 125.35258 97.355029 -486.34908 0 11500 -486.34911 -486.34911 0.44405451 0.045328656 0.64299627 0.64383861 -486.34911 0 11600 -486.34911 -486.34911 0.35859504 0.29069875 0.60959419 0.17549219 -486.34911 0 11700 -486.34911 -486.34911 0.08489452 0.11127068 0.11689165 0.026521233 -486.34911 0 11800 -486.34911 -486.34911 -0.0020983239 -0.0012163051 -0.0031391282 -0.0019395384 -486.34911 0 11900 -486.34911 -486.34911 -4.4000184e-08 -9.2916194e-08 -4.7242075e-08 8.1577171e-09 -486.34911 0 12000 -486.34911 -486.34911 1.2628032e-09 1.8032717e-09 -1.2092195e-09 3.1943574e-09 -486.34911 0 12012 -486.34911 -486.34911 -6.51327e-09 3.038575e-10 3.2180245e-09 -2.3061692e-08 -486.34911 0 Loop time of 11.5474 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.349079253 -486.349106746 -486.349106746 Force two-norm initial, final = 0.179019 1.88892e-11 Force max component initial, final = 0.124252 1.83222e-11 Final line search alpha, max atom move = 1 1.83222e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 90.10 Neigh | 0.072474 | 0.072474 | 0.072474 | 0.0 | 0.63 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 1.63 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.01 Other | | 0.8815 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 12012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12012 -486.33846 -486.33846 22.683306 -154.57438 122.8389 99.785402 -486.33846 0 12100 -486.33849 -486.33849 0.061754806 -0.40243 1.1364156 -0.54872117 -486.33849 0 12200 -486.33849 -486.33849 0.31212489 0.42668408 0.92781553 -0.41812494 -486.33849 0 12300 -486.33849 -486.33849 0.030487906 0.015964227 0.049058002 0.02644149 -486.33849 0 12400 -486.33849 -486.33849 6.3089345e-05 0.000724237 -0.0029706459 0.0024356769 -486.33849 0 12500 -486.33849 -486.33849 2.9941635e-08 2.1292146e-07 -2.4448324e-07 1.2138669e-07 -486.33849 0 12600 -486.33849 -486.33849 -1.4598863e-09 -4.0628815e-10 -4.48445e-09 5.1107935e-10 -486.33849 0 12615 -486.33849 -486.33849 8.2089899e-09 1.4565989e-08 1.4795236e-08 -4.7342554e-09 -486.33849 0 Loop time of 11.6609 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.338463497 -486.338491775 -486.338491775 Force two-norm initial, final = 0.177861 1.73824e-11 Force max component initial, final = 0.122811 1.17545e-11 Final line search alpha, max atom move = 1 1.17545e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 89.88 Neigh | 0.054662 | 0.054662 | 0.054662 | 0.0 | 0.47 Comm | 0.30678 | 0.30678 | 0.30678 | 0.0 | 2.63 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.19 Other | | 0.7961 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 12615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12615 -486.32764 -486.32764 23.161159 -152.4987 120.21365 101.76853 -486.32764 0 12700 -486.32767 -486.32767 0.15725567 2.1444092 0.60541394 -2.2780561 -486.32767 0 12800 -486.32767 -486.32767 0.2139309 -0.031398818 0.26389609 0.40929543 -486.32767 0 12900 -486.32767 -486.32767 0.087771991 0.12267228 0.065079034 0.07556466 -486.32767 0 13000 -486.32767 -486.32767 3.938938e-05 0.00025037337 0.00013840046 -0.00027060569 -486.32767 0 13100 -486.32767 -486.32767 -1.1431576e-08 2.6372228e-07 -3.0398202e-07 5.9650133e-09 -486.32767 0 13125 -486.32767 -486.32767 -5.912162e-08 -2.0440372e-07 -1.1053175e-07 1.3757061e-07 -486.32767 0 Loop time of 9.87356 on 1 procs for 510 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.327640373 -486.327669245 -486.327669245 Force two-norm initial, final = 0.176382 2.16093e-10 Force max component initial, final = 0.121163 1.62414e-10 Final line search alpha, max atom move = 1 1.62414e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8975 | 8.8975 | 8.8975 | 0.0 | 90.11 Neigh | 0.10772 | 0.10772 | 0.10772 | 0.0 | 1.09 Comm | 0.29511 | 0.29511 | 0.29511 | 0.0 | 2.99 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.5718 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 13125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13125 -486.31667 -486.31667 15.327249 -158.71824 102.95145 101.74854 -486.31667 0 13200 -486.3167 -486.3167 1.4913305 0.61172733 -4.0592949 7.9215591 -486.3167 0 13300 -486.3167 -486.3167 -0.016050182 0.096425602 -0.0946057 -0.049970449 -486.3167 0 13400 -486.3167 -486.3167 -0.06206557 -0.13877148 0.034958979 -0.082384211 -486.3167 0 13484 -486.3167 -486.3167 -0.00031603726 -0.0096039467 -0.0042438502 0.012899685 -486.3167 0 Loop time of 6.96058 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 = -486.316671766 -486.316700253 -486.316700253 Force two-norm initial, final = 0.172909 1.32761e-05 Force max component initial, final = 0.126106 1.0249e-05 Final line search alpha, max atom move = 1 1.0249e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3659 | 6.3659 | 6.3659 | 0.0 | 91.46 Neigh | 0.1187 | 0.1187 | 0.1187 | 0.0 | 1.71 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.3427 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 13484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13484 -486.30559 -486.30559 23.735906 -147.68397 114.4614 104.43028 -486.30559 0 13500 -486.30562 -486.30562 6.5781173 -8.5778072 19.187531 9.1246285 -486.30562 0 13600 -486.30562 -486.30562 0.28578445 0.050111587 0.53395295 0.2732888 -486.30562 0 13700 -486.30562 -486.30562 0.027677227 -0.0057076803 0.051022112 0.037717248 -486.30562 0 13753 -486.30562 -486.30562 -0.032443899 0.019155124 -0.068305438 -0.048181383 -486.30562 0 Loop time of 5.24488 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.305591872 -486.305621337 -486.305621337 Force two-norm initial, final = 0.172428 6.91152e-05 Force max component initial, final = 0.11734 5.42695e-05 Final line search alpha, max atom move = 1 5.42695e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7858 | 4.7858 | 4.7858 | 0.0 | 91.25 Neigh | 0.046636 | 0.046636 | 0.046636 | 0.0 | 0.89 Comm | 0.084103 | 0.084103 | 0.084103 | 0.0 | 1.60 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.01 Other | | 0.3276 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 13753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13753 -486.29444 -486.29444 23.893685 -144.85413 111.46635 105.06884 -486.29444 0 13800 -486.29447 -486.29447 0.49351583 -0.41465365 0.63277428 1.2624269 -486.29447 0 13900 -486.29447 -486.29447 -0.67054433 -0.34643109 -0.88248329 -0.78271861 -486.29447 0 14000 -486.29447 -486.29447 -0.16794257 -0.015929373 -0.20357374 -0.28432461 -486.29447 0 14100 -486.29447 -486.29447 0.075854007 0.064510469 -0.047263166 0.21031472 -486.29447 0 14200 -486.29447 -486.29447 3.3473656e-05 -7.7482477e-05 0.0001459784 3.1925045e-05 -486.29447 0 14300 -486.29447 -486.29447 -5.3213224e-08 1.359445e-07 1.5653862e-07 -4.5212279e-07 -486.29447 0 14400 -486.29447 -486.29447 1.6967796e-08 -2.0602631e-09 5.4866308e-08 -1.9026578e-09 -486.29447 0 14431 -486.29447 -486.29447 -1.5356782e-09 -2.1854967e-10 6.6480315e-10 -5.0532879e-09 -486.29447 0 Loop time of 13.145 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 = -486.294442214 -486.294471668 -486.294471668 Force two-norm initial, final = 0.169929 5.771e-12 Force max component initial, final = 0.115093 4.01501e-12 Final line search alpha, max atom move = 1 4.01501e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 90.11 Neigh | 0.074142 | 0.074142 | 0.074142 | 0.0 | 0.56 Comm | 0.29708 | 0.29708 | 0.29708 | 0.0 | 2.26 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.01 Other | | 0.927 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 14431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14431 -486.28329 -486.28329 15.771865 -136.03412 88.79218 94.557535 -486.28329 0 14500 -486.28332 -486.28332 2.8476273 6.0238609 2.1761324 0.34288863 -486.28332 0 14600 -486.28332 -486.28332 0.0794625 -0.29721677 0.60026973 -0.06466545 -486.28332 0 14700 -486.28332 -486.28332 -0.061002299 -0.18707977 0.29339997 -0.2893271 -486.28332 0 14800 -486.28332 -486.28332 0.00084042731 -0.059962935 -0.05048957 0.11297379 -486.28332 0 14900 -486.28332 -486.28332 9.7972451e-05 -0.0047743822 0.0023362777 0.0027320219 -486.28332 0 15000 -486.28332 -486.28332 -0.00025468886 -0.00056933494 -0.00058375946 0.00038902781 -486.28332 0 15100 -486.28332 -486.28332 4.3171164e-05 0.00096878014 -0.0003966542 -0.00044261244 -486.28332 0 15200 -486.28332 -486.28332 -0.0001426694 -0.00015511151 -0.00012265189 -0.00015024481 -486.28332 0 15211 -486.28332 -486.28332 9.0472499e-08 3.6042173e-09 -2.4605436e-07 5.1386764e-07 -486.28332 0 Loop time of 15.1769 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.283289061 -486.283317905 -486.283317905 Force two-norm initial, final = 0.151992 4.54471e-10 Force max component initial, final = 0.108087 4.08293e-10 Final line search alpha, max atom move = 1 4.08293e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.591 | 13.591 | 13.591 | 0.0 | 89.55 Neigh | 0.2581 | 0.2581 | 0.2581 | 0.0 | 1.70 Comm | 0.31056 | 0.31056 | 0.31056 | 0.0 | 2.05 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.01 Other | | 1.015 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 15211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15211 -486.27218 -486.27218 15.663632 -138.22628 78.536499 106.68068 -486.27218 0 15300 -486.27221 -486.27221 0.26511546 -0.59629271 0.80265608 0.588983 -486.27221 0 15400 -486.27221 -486.27221 -0.79656294 0.65840319 -1.0120543 -2.0360377 -486.27221 0 15459 -486.27221 -486.27221 -0.07597098 0.038083046 -0.022927684 -0.2430683 -486.27221 0 Loop time of 4.8565 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.272176707 -486.272206601 -486.272206601 Force two-norm initial, final = 0.154633 0.000197366 Force max component initial, final = 0.10983 0.000193131 Final line search alpha, max atom move = 1 0.000193131 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2886 | 4.2886 | 4.2886 | 0.0 | 88.31 Neigh | 0.040131 | 0.040131 | 0.040131 | 0.0 | 0.83 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 4.89 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.01 Other | | 0.2897 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 15459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15459 -486.26118 -486.26118 23.385571 -135.39689 101.65984 103.89376 -486.26118 0 15500 -486.26121 -486.26121 -0.20885622 -1.4637285 -0.50049573 1.3376556 -486.26121 0 15600 -486.26121 -486.26121 0.21421482 -0.17549528 -0.20001351 1.0181533 -486.26121 0 15700 -486.26121 -486.26121 0.16783629 0.15433759 0.55705355 -0.20788228 -486.26121 0 15800 -486.26121 -486.26121 0.094445084 0.12264835 -0.29487525 0.45556216 -486.26121 0 15900 -486.26121 -486.26121 -0.0028300858 -0.01222414 0.0079946764 -0.0042607937 -486.26121 0 16000 -486.26121 -486.26121 -0.0029921845 -0.028478961 0.013057186 0.0064452209 -486.26121 0 16100 -486.26121 -486.26121 -0.00023215553 -0.00064653433 -0.00076219193 0.00071225965 -486.26121 0 16166 -486.26121 -486.26121 -0.00024290439 -0.0002339605 -0.00023913268 -0.00025562 -486.26121 0 Loop time of 13.6221 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.26118369 -486.261211914 -486.261211914 Force two-norm initial, final = 0.160374 3.41139e-07 Force max component initial, final = 0.107584 2.03109e-07 Final line search alpha, max atom move = 1 2.03109e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.458 | 12.458 | 12.458 | 0.0 | 91.45 Neigh | 0.06552 | 0.06552 | 0.06552 | 0.0 | 0.48 Comm | 0.2537 | 0.2537 | 0.2537 | 0.0 | 1.86 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.01 Other | | 0.8432 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 16166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16166 -486.25029 -486.25029 31.407203 -118.19585 107.57203 104.84542 -486.25029 0 16200 -486.25032 -486.25032 0.8668814 -1.5081376 0.33468113 3.7741007 -486.25032 0 16300 -486.25032 -486.25032 1.0996672 0.8463559 2.6720308 -0.21938501 -486.25032 0 16400 -486.25032 -486.25032 0.2071445 -0.29090408 0.29925892 0.61307866 -486.25032 0 16500 -486.25032 -486.25032 0.076119163 0.22393087 0.22410559 -0.21967897 -486.25032 0 16600 -486.25032 -486.25032 -0.0020115923 -0.011155896 0.019009948 -0.013888829 -486.25032 0 16700 -486.25032 -486.25032 -2.8576149e-07 -1.9216399e-06 1.660926e-06 -5.9657056e-07 -486.25032 0 16728 -486.25032 -486.25032 -6.5589038e-07 -8.9678299e-06 -1.4679207e-06 8.4680794e-06 -486.25032 0 Loop time of 10.8633 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.250291931 -486.250319942 -486.250319942 Force two-norm initial, final = 0.154542 1.01142e-08 Force max component initial, final = 0.0939177 7.12624e-09 Final line search alpha, max atom move = 1 7.12624e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.603 | 9.603 | 9.603 | 0.0 | 88.40 Neigh | 0.071113 | 0.071113 | 0.071113 | 0.0 | 0.65 Comm | 0.26235 | 0.26235 | 0.26235 | 0.0 | 2.41 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.9254 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 16728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16728 -486.23954 -486.23954 22.962277 -128.11689 94.933447 102.07028 -486.23954 0 16800 -486.23957 -486.23957 1.2030007 2.8002336 4.0673512 -3.2585826 -486.23957 0 16900 -486.23957 -486.23957 0.27898997 0.17651607 -0.016549993 0.67700385 -486.23957 0 17000 -486.23957 -486.23957 -0.0014021447 0.0010873512 -0.0028718316 -0.0024219537 -486.23957 0 17100 -486.23957 -486.23957 5.169356e-06 -7.3990171e-05 -0.0001114658 0.00020096404 -486.23957 0 17200 -486.23957 -486.23957 -8.2397224e-08 -3.2107375e-08 -1.1791429e-07 -9.7170009e-08 -486.23957 0 17269 -486.23957 -486.23957 9.9570023e-09 -7.4891898e-09 -5.9044187e-10 3.7950639e-08 -486.23957 0 Loop time of 10.3878 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.239544808 -486.23957147 -486.23957147 Force two-norm initial, final = 0.152983 3.62324e-11 Force max component initial, final = 0.101803 3.01555e-11 Final line search alpha, max atom move = 1 3.01555e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4604 | 9.4604 | 9.4604 | 0.0 | 91.07 Neigh | 0.04618 | 0.04618 | 0.04618 | 0.0 | 0.44 Comm | 0.15839 | 0.15839 | 0.15839 | 0.0 | 1.52 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.7215 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 17269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17269 -486.22896 -486.22896 22.654298 -124.10769 91.536567 100.53401 -486.22896 0 17300 -486.22899 -486.22899 -2.1478561 -2.6441254 -2.3341186 -1.4653243 -486.22899 0 17400 -486.22899 -486.22899 -0.078783811 -0.091422459 -0.090351614 -0.054577359 -486.22899 0 17465 -486.22899 -486.22899 0.039327421 -0.061932452 0.085703533 0.094211182 -486.22899 0 Loop time of 3.79681 on 1 procs for 196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.228961381 -486.228987052 -486.228987052 Force two-norm initial, final = 0.148812 0.000122637 Force max component initial, final = 0.0986182 7.48609e-05 Final line search alpha, max atom move = 1 7.48609e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.432 | 3.432 | 3.432 | 0.0 | 90.39 Neigh | 0.019214 | 0.019214 | 0.019214 | 0.0 | 0.51 Comm | 0.11404 | 0.11404 | 0.11404 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Other | | 0.231 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 17465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17465 -486.21858 -486.21858 22.312291 -119.99131 88.162731 98.765447 -486.21858 0 17500 -486.2186 -486.2186 -1.0074004 -2.9495083 -2.8106409 2.7379479 -486.2186 0 17600 -486.2186 -486.2186 -0.23615471 -0.18328977 0.75900994 -1.2841843 -486.2186 0 17700 -486.2186 -486.2186 -0.36630774 -0.43001483 -0.73591767 0.067009276 -486.2186 0 17800 -486.2186 -486.2186 -0.12839619 -0.066501905 0.077188123 -0.3958748 -486.2186 0 17900 -486.2186 -486.2186 0.032318326 0.023980478 0.021639361 0.051335139 -486.2186 0 18000 -486.2186 -486.2186 -0.00099466951 -0.0013542628 -0.00068951373 -0.00094023199 -486.2186 0 18100 -486.2186 -486.2186 -4.1724488e-08 -1.1009767e-07 -1.9797612e-06 1.9646854e-06 -486.2186 0 Loop time of 12.2412 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.218576176 -486.218600799 -486.218600799 Force two-norm initial, final = 0.14449 2.39526e-09 Force max component initial, final = 0.0953485 1.57315e-09 Final line search alpha, max atom move = 1 1.57315e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 88.23 Neigh | 0.069574 | 0.069574 | 0.069574 | 0.0 | 0.57 Comm | 0.43175 | 0.43175 | 0.43175 | 0.0 | 3.53 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.01 Other | | 0.9376 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 18100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18100 -486.20842 -486.20842 21.821068 -115.58878 84.557475 96.494509 -486.20842 0 18200 -486.20845 -486.20845 -0.10169707 0.045819623 0.13660222 -0.48751306 -486.20845 0 18300 -486.20845 -486.20845 -0.17408842 -0.38706121 -0.37833022 0.24312616 -486.20845 0 18400 -486.20845 -486.20845 -0.082763132 0.021499693 0.055818508 -0.3256076 -486.20845 0 18500 -486.20845 -486.20845 -0.017229383 -0.07359282 0.026051767 -0.0041470949 -486.20845 0 18574 -486.20845 -486.20845 -6.7385587e-05 0.00026231406 -0.00048474696 2.0276138e-05 -486.20845 0 Loop time of 9.14141 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.208421924 -486.208445261 -486.208445261 Force two-norm initial, final = 0.139704 6.4016e-07 Force max component initial, final = 0.0918513 3.85192e-07 Final line search alpha, max atom move = 1 3.85192e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2477 | 8.2477 | 8.2477 | 0.0 | 90.22 Neigh | 0.0083423 | 0.0083423 | 0.0083423 | 0.0 | 0.09 Comm | 0.25089 | 0.25089 | 0.25089 | 0.0 | 2.74 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.01 Other | | 0.6333 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 18574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18574 -486.19854 -486.19854 4.954277 -118.7485 52.066055 81.545277 -486.19854 0 18600 -486.19856 -486.19856 4.494988 4.123896 6.8026538 2.5584143 -486.19856 0 18700 -486.19856 -486.19856 -0.1827992 -0.22945031 -0.52427692 0.20532964 -486.19856 0 18800 -486.19856 -486.19856 -0.012486706 -0.023174776 -0.018912558 0.0046272148 -486.19856 0 18900 -486.19856 -486.19856 -0.0017929564 -0.0023608808 -0.0020932871 -0.00092470124 -486.19856 0 19000 -486.19856 -486.19856 2.0983006e-08 -1.0549037e-07 3.2603789e-07 -1.575985e-07 -486.19856 0 19043 -486.19856 -486.19856 -5.9248793e-08 -1.8531564e-08 -3.5365199e-07 1.9443717e-07 -486.19856 0 Loop time of 9.02688 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 = -486.198542179 -486.198561192 -486.198561192 Force two-norm initial, final = 0.124188 3.21968e-10 Force max component initial, final = 0.0943633 2.81024e-10 Final line search alpha, max atom move = 1 2.81024e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2642 | 8.2642 | 8.2642 | 0.0 | 91.55 Neigh | 0.066951 | 0.066951 | 0.066951 | 0.0 | 0.74 Comm | 0.15634 | 0.15634 | 0.15634 | 0.0 | 1.73 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.19 Other | | 0.5218 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 19043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19043 -486.18896 -486.18896 20.605244 -106.48968 77.127369 91.178048 -486.18896 0 19100 -486.18898 -486.18898 -2.3992622 -2.8004035 1.0757082 -5.4730914 -486.18898 0 19200 -486.18898 -486.18898 -0.34330775 -0.12333704 0.37558833 -1.2821745 -486.18898 0 19300 -486.18898 -486.18898 -0.11808859 -0.23074113 -0.17379688 0.050272236 -486.18898 0 19400 -486.18898 -486.18898 -0.015533798 -0.074736094 -0.097551053 0.12568575 -486.18898 0 19500 -486.18898 -486.18898 -5.3469154e-06 -7.6360465e-06 1.6763284e-05 -2.5167984e-05 -486.18898 0 19600 -486.18898 -486.18898 -9.1615118e-07 -9.4092377e-07 -9.5494081e-07 -8.5258895e-07 -486.18898 0 19607 -486.18898 -486.18898 1.824678e-07 2.9864936e-07 2.7990781e-07 -3.1153772e-08 -486.18898 0 Loop time of 10.9068 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.188961845 -486.188982464 -486.188982464 Force two-norm initial, final = 0.129533 4.90239e-10 Force max component initial, final = 0.0846221 2.37334e-10 Final line search alpha, max atom move = 1 2.37334e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9294 | 9.9294 | 9.9294 | 0.0 | 91.04 Neigh | 0.052034 | 0.052034 | 0.052034 | 0.0 | 0.48 Comm | 0.23791 | 0.23791 | 0.23791 | 0.0 | 2.18 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.01 Other | | 0.686 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 19607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19607 -486.17971 -486.17971 11.794475 -103.83293 52.652128 86.564228 -486.17971 0 19700 -486.17973 -486.17973 -0.24175278 -0.27105753 -0.32618843 -0.12801239 -486.17973 0 19800 -486.17973 -486.17973 0.031432685 -0.032932165 0.004234669 0.12299555 -486.17973 0 19864 -486.17973 -486.17973 0.027058375 0.017392815 -0.01995708 0.083739389 -486.17973 0 Loop time of 5.01986 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.17970853 -486.179726847 -486.179726847 Force two-norm initial, final = 0.117657 7.08849e-05 Force max component initial, final = 0.0825119 6.65432e-05 Final line search alpha, max atom move = 1 6.65432e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5916 | 4.5916 | 4.5916 | 0.0 | 91.47 Neigh | 0.031819 | 0.031819 | 0.031819 | 0.0 | 0.63 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 3.28 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.01 Other | | 0.2312 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 19864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19864 -486.17082 -486.17082 43.606463 -72.250864 76.469951 126.6003 -486.17082 0 19900 -486.17084 -486.17084 -0.48526121 8.0758541 1.5132049 -11.044843 -486.17084 0 20000 -486.17085 -486.17085 -0.73554678 -1.3851101 -0.97139592 0.1498657 -486.17085 0 20100 -486.17085 -486.17085 -0.13587311 -0.6446787 -0.25655906 0.49361844 -486.17085 0 20200 -486.17085 -486.17085 -0.14604864 -0.29859127 -0.64617124 0.50661659 -486.17085 0 20300 -486.17085 -486.17085 -0.01618309 -0.16420997 0.080757702 0.034902994 -486.17085 0 20400 -486.17085 -486.17085 -0.0028977743 -0.0029358192 -0.0016144769 -0.0041430268 -486.17085 0 20500 -486.17085 -486.17085 0.00028382749 0.0011293245 0.00012807227 -0.00040591426 -486.17085 0 20600 -486.17085 -486.17085 8.1012627e-06 1.6392855e-05 1.451519e-05 -6.6042568e-06 -486.17085 0 20700 -486.17085 -486.17085 9.5330502e-09 1.3420398e-08 1.9615977e-08 -4.4372252e-09 -486.17085 0 20744 -486.17085 -486.17085 -5.3039014e-09 -1.2950473e-09 -4.0918561e-08 2.6301905e-08 -486.17085 0 Loop time of 16.9439 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.170821082 -486.170846819 -486.170846819 Force two-norm initial, final = 0.133085 3.98482e-11 Force max component initial, final = 0.100605 3.25167e-11 Final line search alpha, max atom move = 1 3.25167e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 91.34 Neigh | 0.068779 | 0.068779 | 0.068779 | 0.0 | 0.41 Comm | 0.37791 | 0.37791 | 0.37791 | 0.0 | 2.23 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.13 Other | | 0.9983 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 20744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20744 -486.16236 -486.16236 18.189455 -91.894373 65.707828 80.754911 -486.16236 0 20800 -486.16238 -486.16238 -2.6739806 -3.8011062 -1.2523543 -2.9684812 -486.16238 0 20900 -486.16238 -486.16238 -0.0076114839 0.052833356 0.98697704 -1.0626448 -486.16238 0 21000 -486.16238 -486.16238 0.27643505 -0.13423235 0.43008651 0.533451 -486.16238 0 21100 -486.16238 -486.16238 -0.19169629 0.23741336 -0.76648094 -0.046021303 -486.16238 0 21200 -486.16238 -486.16238 -0.011112857 -0.022481022 -0.014339783 0.0034822328 -486.16238 0 21300 -486.16238 -486.16238 -5.3977469e-07 1.6516509e-06 -3.1074433e-05 2.7803458e-05 -486.16238 0 21346 -486.16238 -486.16238 -5.8373787e-07 -1.1319586e-06 -6.059407e-07 -1.3314366e-08 -486.16238 0 Loop time of 11.6378 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.162360872 -486.162376965 -486.162376965 Force two-norm initial, final = 0.112524 1.04861e-09 Force max component initial, final = 0.073027 8.99589e-10 Final line search alpha, max atom move = 1 8.99589e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.629 | 10.629 | 10.629 | 0.0 | 91.33 Neigh | 0.031715 | 0.031715 | 0.031715 | 0.0 | 0.27 Comm | 0.28208 | 0.28208 | 0.28208 | 0.0 | 2.42 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.6936 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21346 -486.15429 -486.15429 17.386055 -86.767378 61.915713 77.009829 -486.15429 0 21400 -486.1543 -486.1543 0.56939361 0.51779947 1.84792 -0.65753866 -486.1543 0 21500 -486.1543 -486.1543 0.1184497 -0.12009473 0.15212363 0.3233202 -486.1543 0 21600 -486.1543 -486.1543 0.032468084 -0.015516992 0.10433806 0.0085831853 -486.1543 0 21700 -486.1543 -486.1543 -1.5179645e-06 -0.00024673728 0.00035187154 -0.00010968815 -486.1543 0 21800 -486.1543 -486.1543 8.0484077e-06 -1.8851513e-06 1.8112327e-05 7.9180469e-06 -486.1543 0 21844 -486.1543 -486.1543 -1.6889281e-08 5.4705259e-08 -3.6568088e-08 -6.8805014e-08 -486.1543 0 Loop time of 9.63506 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.154285073 -486.154299659 -486.154299659 Force two-norm initial, final = 0.106586 1.42252e-10 Force max component initial, final = 0.0689534 5.46783e-11 Final line search alpha, max atom move = 1 5.46783e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9024 | 8.9024 | 8.9024 | 0.0 | 92.40 Neigh | 0.02749 | 0.02749 | 0.02749 | 0.0 | 0.29 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 1.65 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.017416 | 0.017416 | 0.017416 | 0.0 | 0.18 Other | | 0.5281 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 21844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21844 -486.14663 -486.14663 8.3501592 -83.64408 37.23055 71.464008 -486.14663 0 21900 -486.14664 -486.14664 -0.4060401 -0.15115662 -0.17761609 -0.8893476 -486.14664 0 22000 -486.14664 -486.14664 0.54802746 0.41926445 0.17026634 1.0545516 -486.14664 0 22100 -486.14664 -486.14664 0.13065205 0.12334785 0.0051377968 0.26347049 -486.14664 0 22200 -486.14664 -486.14664 0.029405202 -0.058944362 -0.093658017 0.24081799 -486.14664 0 22300 -486.14664 -486.14664 0.014409113 0.029521637 0.022325755 -0.0086200521 -486.14664 0 22400 -486.14664 -486.14664 -1.8565017e-05 0.00015098335 -0.00029393622 8.725781e-05 -486.14664 0 22500 -486.14664 -486.14664 -7.844957e-07 1.2428574e-05 -1.7251215e-05 2.4691534e-06 -486.14664 0 22600 -486.14664 -486.14664 -8.2496038e-08 4.4900391e-07 -7.8902485e-08 -6.1758954e-07 -486.14664 0 22700 -486.14664 -486.14664 9.9021208e-09 2.1631594e-08 -7.0437515e-10 8.7791439e-09 -486.14664 0 22800 -486.14664 -486.14664 1.3529443e-09 8.1721243e-10 2.1374501e-09 1.1041705e-09 -486.14664 0 22824 -486.14664 -486.14664 2.4796494e-09 2.1382462e-09 4.6601519e-10 4.8346869e-09 -486.14664 0 Loop time of 18.8994 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.146632491 -486.14664481 -486.14664481 Force two-norm initial, final = 0.0943202 4.89857e-12 Force max component initial, final = 0.066472 3.84207e-12 Final line search alpha, max atom move = 1 3.84207e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.082 | 17.082 | 17.082 | 0.0 | 90.39 Neigh | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.58 Comm | 0.33321 | 0.33321 | 0.33321 | 0.0 | 1.76 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.01 Other | | 1.372 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 22824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22824 -486.13941 -486.13941 15.596356 -76.20465 54.099793 68.893924 -486.13941 0 22900 -486.13943 -486.13943 -1.4708137 -1.1947013 -0.14638954 -3.0713503 -486.13943 0 23000 -486.13943 -486.13943 -0.040583121 -0.082089238 -0.023005147 -0.016654978 -486.13943 0 23100 -486.13943 -486.13943 -0.00012837687 -0.00016832276 -0.00017758048 -3.9227364e-05 -486.13943 0 23200 -486.13943 -486.13943 -1.2041064e-06 -1.1669396e-06 -1.2010673e-06 -1.2443122e-06 -486.13943 0 23294 -486.13943 -486.13943 1.8236333e-08 -3.6469283e-08 5.1356936e-08 3.9821347e-08 -486.13943 0 Loop time of 9.13604 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.139413939 -486.139425549 -486.139425549 Force two-norm initial, final = 0.0941549 6.27403e-11 Force max component initial, final = 0.0605602 4.08132e-11 Final line search alpha, max atom move = 1 4.08132e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1704 | 8.1704 | 8.1704 | 0.0 | 89.43 Neigh | 0.051908 | 0.051908 | 0.051908 | 0.0 | 0.57 Comm | 0.30806 | 0.30806 | 0.30806 | 0.0 | 3.37 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.01 Other | | 0.6045 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 23294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23294 -486.13265 -486.13265 14.65948 -70.790046 50.21361 64.554875 -486.13265 0 23300 -486.13266 -486.13266 5.4927062 6.8689083 5.8180746 3.7911357 -486.13266 0 23400 -486.13266 -486.13266 -1.6480407 -2.8704139 -0.90093695 -1.1727712 -486.13266 0 23500 -486.13266 -486.13266 -0.46487962 -0.84440288 0.49537466 -1.0456106 -486.13266 0 23600 -486.13266 -486.13266 -0.076013049 -0.038374507 -0.15937183 -0.030292806 -486.13266 0 23700 -486.13266 -486.13266 0.0043767218 -0.018933046 -0.015668477 0.047731688 -486.13266 0 23800 -486.13266 -486.13266 6.5463308e-06 -3.3361076e-05 2.0835533e-05 3.2164535e-05 -486.13266 0 23900 -486.13266 -486.13266 -1.7596474e-06 -2.8688051e-06 -7.3398072e-07 -1.6761563e-06 -486.13266 0 23936 -486.13266 -486.13266 -3.6698937e-09 1.2459357e-09 -1.6630706e-08 4.3750892e-09 -486.13266 0 Loop time of 12.461 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 = -486.132649306 -486.132659482 -486.132659482 Force two-norm initial, final = 0.0877387 3.26067e-11 Force max component initial, final = 0.0562577 1.32165e-11 Final line search alpha, max atom move = 1 1.32165e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.101 | 11.101 | 11.101 | 0.0 | 89.09 Neigh | 0.090037 | 0.090037 | 0.090037 | 0.0 | 0.72 Comm | 0.28951 | 0.28951 | 0.28951 | 0.0 | 2.32 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.9783 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 23936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23936 -486.12636 -486.12636 13.684552 -65.294604 46.301768 60.046492 -486.12636 0 24000 -486.12636 -486.12636 0.042434494 -0.22512406 -0.18534443 0.53777197 -486.12636 0 24100 -486.12636 -486.12636 -0.054606363 -0.12962752 -0.10151747 0.067325902 -486.12636 0 24113 -486.12636 -486.12636 0.17383259 0.040742685 0.21640395 0.26435113 -486.12636 0 Loop time of 3.50523 on 1 procs for 177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.126355041 -486.126363836 -486.126363836 Force two-norm initial, final = 0.0811862 0.000278042 Force max component initial, final = 0.0518908 0.000210083 Final line search alpha, max atom move = 1 0.000210083 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9992 | 2.9992 | 2.9992 | 0.0 | 85.56 Neigh | 0.068137 | 0.068137 | 0.068137 | 0.0 | 1.94 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 3.80 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.01 Other | | 0.3041 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 24113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24113 -486.12055 -486.12055 12.84866 -59.685147 42.58354 55.647588 -486.12055 0 24200 -486.12055 -486.12055 -0.74094583 -1.089416 -0.080725408 -1.0526961 -486.12055 0 24300 -486.12055 -486.12055 -0.1609621 -0.13693899 -0.39987707 0.053929775 -486.12055 0 24400 -486.12055 -486.12055 -0.0093722976 -0.024041642 0.003974357 -0.0080496078 -486.12055 0 24500 -486.12055 -486.12055 -2.3488406e-05 5.1423677e-05 -0.00017904144 5.7152543e-05 -486.12055 0 24600 -486.12055 -486.12055 1.488046e-08 9.1832445e-09 -9.847378e-09 4.5305514e-08 -486.12055 0 24624 -486.12055 -486.12055 -9.6175864e-09 1.8009218e-08 -1.0972625e-08 -3.5889352e-08 -486.12055 0 Loop time of 9.88559 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.120546859 -486.120554382 -486.120554382 Force two-norm initial, final = 0.0746948 3.35185e-11 Force max component initial, final = 0.0474332 2.85219e-11 Final line search alpha, max atom move = 1 2.85219e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.932 | 8.932 | 8.932 | 0.0 | 90.35 Neigh | 0.0083957 | 0.0083957 | 0.0083957 | 0.0 | 0.08 Comm | 0.29887 | 0.29887 | 0.29887 | 0.0 | 3.02 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.22 Other | | 0.6246 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 24624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24624 -486.11524 -486.11524 11.633249 -54.089903 38.411418 50.578233 -486.11524 0 24700 -486.11525 -486.11525 -1.4084151 -0.97078166 -4.6762268 1.4217633 -486.11525 0 24800 -486.11525 -486.11525 -0.14865198 -0.18251769 -0.10183644 -0.1616018 -486.11525 0 24900 -486.11525 -486.11525 -0.082183231 -0.069895471 -0.1188453 -0.057808922 -486.11525 0 24912 -486.11525 -486.11525 -0.035603264 -0.030381289 -0.074185468 -0.002243034 -486.11525 0 Loop time of 5.59222 on 1 procs for 288 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.115239187 -486.115245434 -486.115245434 Force two-norm initial, final = 0.0677191 7.85444e-05 Force max component initial, final = 0.0429869 5.89571e-05 Final line search alpha, max atom move = 1 5.89571e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0806 | 5.0806 | 5.0806 | 0.0 | 90.85 Neigh | 0.028786 | 0.028786 | 0.028786 | 0.0 | 0.51 Comm | 0.1052 | 0.1052 | 0.1052 | 0.0 | 1.88 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.01 Other | | 0.3769 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 24912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24912 -486.11044 -486.11044 10.527552 -48.424897 34.36351 45.644042 -486.11044 0 25000 -486.11045 -486.11045 0.88342218 1.9598565 0.29501082 0.39539921 -486.11045 0 25100 -486.11045 -486.11045 -0.041874113 -0.080579189 0.075539671 -0.12058282 -486.11045 0 25200 -486.11045 -486.11045 -0.00093757319 0.0017681194 -0.012553645 0.0079728062 -486.11045 0 25300 -486.11045 -486.11045 -1.0736368e-05 -6.995185e-06 -1.1075093e-05 -1.4138827e-05 -486.11045 0 25400 -486.11045 -486.11045 3.788701e-08 -3.4425149e-08 1.0664197e-07 4.1444206e-08 -486.11045 0 25477 -486.11045 -486.11045 4.8420155e-09 2.3928117e-09 9.2909089e-09 2.8423259e-09 -486.11045 0 Loop time of 10.9492 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.110444797 -486.110449884 -486.110449884 Force two-norm initial, final = 0.0608144 1.05184e-11 Force max component initial, final = 0.038485 7.38378e-12 Final line search alpha, max atom move = 1 7.38378e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9579 | 9.9579 | 9.9579 | 0.0 | 90.95 Neigh | 0.041053 | 0.041053 | 0.041053 | 0.0 | 0.37 Comm | 0.25836 | 0.25836 | 0.25836 | 0.0 | 2.36 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.6905 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 25477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25477 -486.10618 -486.10618 9.4676875 -42.646641 30.448339 40.601365 -486.10618 0 25500 -486.10618 -486.10618 0.4760515 -4.758648 -0.16090764 6.3477102 -486.10618 0 25600 -486.10618 -486.10618 -0.21355188 -0.22138575 -0.753015 0.3337451 -486.10618 0 25700 -486.10618 -486.10618 -0.0012687128 -0.00070371726 -0.00015527971 -0.0029471414 -486.10618 0 25800 -486.10618 -486.10618 -0.0007135565 -0.0037054868 0.0043508514 -0.0027860341 -486.10618 0 25900 -486.10618 -486.10618 9.8835448e-06 9.9418258e-06 9.7888798e-06 9.9199286e-06 -486.10618 0 26000 -486.10618 -486.10618 2.1388036e-08 7.7842558e-09 -4.1039283e-09 6.0483779e-08 -486.10618 0 26003 -486.10618 -486.10618 -1.0478854e-09 -6.2581949e-10 -3.881593e-08 3.6298093e-08 -486.10618 0 Loop time of 10.1438 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 = -486.106175143 -486.106179203 -486.106179203 Force two-norm initial, final = 0.0538469 4.41011e-11 Force max component initial, final = 0.033893 3.08484e-11 Final line search alpha, max atom move = 1 3.08484e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1486 | 9.1486 | 9.1486 | 0.0 | 90.19 Neigh | 0.0084412 | 0.0084412 | 0.0084412 | 0.0 | 0.08 Comm | 0.20624 | 0.20624 | 0.20624 | 0.0 | 2.03 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.01 Other | | 0.7792 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 26003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26003 -486.10244 -486.10244 8.349865 -36.852562 26.445241 35.456916 -486.10244 0 26100 -486.10244 -486.10244 0.14820922 0.059020034 -0.26560803 0.65121565 -486.10244 0 26200 -486.10244 -486.10244 -0.083566982 -0.024426489 -0.24085153 0.014577075 -486.10244 0 26270 -486.10244 -486.10244 -0.0049692957 -0.0046617661 -0.0090588823 -0.0011872387 -486.10244 0 Loop time of 5.16201 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.102440332 -486.102443458 -486.102443458 Force two-norm initial, final = 0.0467886 8.59671e-06 Force max component initial, final = 0.0292884 7.19947e-06 Final line search alpha, max atom move = 1 7.19947e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7786 | 4.7786 | 4.7786 | 0.0 | 92.57 Neigh | 0.0055609 | 0.0055609 | 0.0055609 | 0.0 | 0.11 Comm | 0.058395 | 0.058395 | 0.058395 | 0.0 | 1.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.01 Other | | 0.3188 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26270 -486.09925 -486.09925 7.2078408 -31.023717 22.421604 30.225635 -486.09925 0 26300 -486.09925 -486.09925 -0.10761057 0.094315861 -0.70192678 0.28477921 -486.09925 0 26400 -486.09925 -486.09925 -0.021688162 -0.041521955 -0.081198913 0.057656382 -486.09925 0 26462 -486.09925 -486.09925 -0.002883745 -0.0023998215 -4.995002e-05 -0.0062014634 -486.09925 0 Loop time of 3.7436 on 1 procs for 192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.099249015 -486.099251326 -486.099251326 Force two-norm initial, final = 0.0396639 6.96069e-06 Force max component initial, final = 0.0246561 4.92859e-06 Final line search alpha, max atom move = 1 4.92859e-06 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3857 | 3.3857 | 3.3857 | 0.0 | 90.44 Neigh | 0.042312 | 0.042312 | 0.042312 | 0.0 | 1.13 Comm | 0.052679 | 0.052679 | 0.052679 | 0.0 | 1.41 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.01 Other | | 0.2624 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26462 -486.09661 -486.09661 6.0567114 -25.155044 18.406626 24.918553 -486.09661 0 26500 -486.09661 -486.09661 -0.11398014 0.51266296 -0.34151236 -0.51309103 -486.09661 0 26600 -486.09661 -486.09661 0.014631758 0.12531503 -0.19827371 0.11685395 -486.09661 0 26700 -486.09661 -486.09661 5.0150811e-05 -0.00010039446 4.2131657e-05 0.00020871524 -486.09661 0 26800 -486.09661 -486.09661 1.3558603e-05 2.9882891e-05 2.8244792e-05 -1.7451875e-05 -486.09661 0 26900 -486.09661 -486.09661 -4.6089781e-08 5.0523958e-08 2.2129309e-07 -4.1008639e-07 -486.09661 0 26991 -486.09661 -486.09661 2.1377474e-08 4.6697834e-08 -2.3130468e-08 4.0565056e-08 -486.09661 0 Loop time of 10.2031 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.096608482 -486.096610102 -486.096610102 Force two-norm initial, final = 0.0324897 5.28916e-11 Force max component initial, final = 0.019992 3.71136e-11 Final line search alpha, max atom move = 1 3.71136e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3086 | 9.3086 | 9.3086 | 0.0 | 91.23 Neigh | 0.087433 | 0.087433 | 0.087433 | 0.0 | 0.86 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 1.98 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.01 Other | | 0.604 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26991 -486.09452 -486.09452 4.8932851 -19.259814 14.375319 19.56435 -486.09452 0 27000 -486.09453 -486.09453 0.54325073 0.16054669 0.39624542 1.0729601 -486.09453 0 27100 -486.09453 -486.09453 0.16730674 0.22826708 0.057125148 0.21652798 -486.09453 0 27200 -486.09453 -486.09453 0.014279399 0.030237781 0.016046434 -0.0034460168 -486.09453 0 27204 -486.09453 -486.09453 0.017005281 0.043638394 -0.021032661 0.028410108 -486.09453 0 Loop time of 4.12165 on 1 procs for 213 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.094524651 -486.094525712 -486.094525712 Force two-norm initial, final = 0.0252836 6.88112e-05 Force max component initial, final = 0.0155489 3.46821e-05 Final line search alpha, max atom move = 1 3.46821e-05 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7893 | 3.7893 | 3.7893 | 0.0 | 91.94 Neigh | 0.00283 | 0.00283 | 0.00283 | 0.0 | 0.07 Comm | 0.09498 | 0.09498 | 0.09498 | 0.0 | 2.30 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Other | | 0.2339 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27204 -486.093 -486.093 3.7339518 -13.303403 10.3176 14.187658 -486.093 0 27300 -486.093 -486.093 -0.16341846 0.35328177 -0.79923012 -0.044307024 -486.093 0 27400 -486.093 -486.093 -0.0018034129 -0.00045354422 0.0013954878 -0.0063521822 -486.093 0 27500 -486.093 -486.093 0.0040533558 0.002465104 0.0086341024 0.0010608611 -486.093 0 27600 -486.093 -486.093 1.7158108e-05 1.5144613e-05 1.8129412e-05 1.8200299e-05 -486.093 0 27700 -486.093 -486.093 8.0556175e-09 4.0832574e-09 1.4645221e-08 5.438374e-09 -486.093 0 27702 -486.093 -486.093 6.9415452e-09 3.6523248e-08 -4.8474275e-08 3.2775663e-08 -486.093 0 Loop time of 9.63617 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.093002068 -486.093002716 -486.093002716 Force two-norm initial, final = 0.0180545 5.72851e-11 Force max component initial, final = 0.0112757 3.85252e-11 Final line search alpha, max atom move = 1 3.85252e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6635 | 8.6635 | 8.6635 | 0.0 | 89.91 Neigh | 0.023176 | 0.023176 | 0.023176 | 0.0 | 0.24 Comm | 0.31364 | 0.31364 | 0.31364 | 0.0 | 3.25 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.01 Other | | 0.6346 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27702 -486.09204 -486.09204 2.5335592 -7.4204181 6.2983576 8.7227381 -486.09204 0 27800 -486.09204 -486.09204 -0.066580549 -0.25273667 -0.023047408 0.076042434 -486.09204 0 27900 -486.09204 -486.09204 0.0014194675 0.011310544 -0.027958916 0.020906774 -486.09204 0 28000 -486.09204 -486.09204 0.0027809044 0.0021073599 0.0031427627 0.0030925904 -486.09204 0 28100 -486.09204 -486.09204 -7.870217e-05 -0.00013825563 -1.5430552e-05 -8.2420329e-05 -486.09204 0 28200 -486.09204 -486.09204 -4.8600808e-08 -3.475983e-08 -8.6809185e-08 -2.4233409e-08 -486.09204 0 28300 -486.09204 -486.09204 1.8213601e-09 2.2827016e-09 5.6786973e-09 -2.4973186e-09 -486.09204 0 28319 -486.09204 -486.09204 -2.4754193e-09 -1.7232694e-09 -4.8000352e-10 -5.2229851e-09 -486.09204 0 Loop time of 11.8743 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 = -486.092043964 -486.092044319 -486.092044319 Force two-norm initial, final = 0.0109153 5.67555e-12 Force max component initial, final = 0.00693247 4.15101e-12 Final line search alpha, max atom move = 1 4.15101e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32755 | 0.32755 | 0.32755 | 0.0 | 2.76 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.18 Other | | 0.91 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28319 -486.09165 -486.09165 1.3462121 -1.4865165 2.2566097 3.2685431 -486.09165 0 28400 -486.09165 -486.09165 -0.17942965 0.53719995 -0.80957021 -0.26591867 -486.09165 0 28500 -486.09165 -486.09165 -0.0025736234 -0.0068277178 0.067205664 -0.068098817 -486.09165 0 28600 -486.09165 -486.09165 0.00018854607 -0.00038782996 -0.0018814087 0.0028348769 -486.09165 0 28700 -486.09165 -486.09165 1.0989398e-05 -9.5005187e-05 -7.7489653e-05 0.00020546303 -486.09165 0 28800 -486.09165 -486.09165 6.3529114e-09 1.3812545e-08 2.1625999e-08 -1.6379811e-08 -486.09165 0 28815 -486.09165 -486.09165 -5.63809e-10 2.0160508e-08 -2.3912193e-08 2.0602576e-09 -486.09165 0 Loop time of 9.54545 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.09165216 -486.091652373 -486.091652373 Force two-norm initial, final = 0.00428998 3.50017e-11 Force max component initial, final = 0.00259771 1.90044e-11 Final line search alpha, max atom move = 1 1.90044e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.678 | 8.678 | 8.678 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2113 | 0.2113 | 0.2113 | 0.0 | 2.21 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.6549 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28815 -486.09183 -486.09183 0.15790973 4.4484658 -1.7847838 -2.1899528 -486.09183 0 28900 -486.09183 -486.09183 0.13116239 0.19551364 0.10114254 0.096830984 -486.09183 0 29000 -486.09183 -486.09183 0.0014510127 0.002633298 -0.00025942078 0.001979161 -486.09183 0 29100 -486.09183 -486.09183 1.4062314e-05 7.2568748e-05 0.00011455762 -0.00014493942 -486.09183 0 29200 -486.09183 -486.09183 1.4895451e-07 7.4571555e-07 2.7224321e-07 -5.7109524e-07 -486.09183 0 29300 -486.09183 -486.09183 -1.3174789e-09 -2.3606719e-09 -4.897323e-09 3.3055581e-09 -486.09183 0 29316 -486.09183 -486.09183 -2.2921997e-09 -5.7017518e-09 -4.8015133e-09 3.626666e-09 -486.09183 0 Loop time of 9.62417 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 = -486.091827165 -486.091827378 -486.091827378 Force two-norm initial, final = 0.00497783 9.67864e-12 Force max component initial, final = 0.00353546 4.53152e-12 Final line search alpha, max atom move = 1 4.53152e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8329 | 8.8329 | 8.8329 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14219 | 0.14219 | 0.14219 | 0.0 | 1.48 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.01 Other | | 0.6478 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29316 -486.09257 -486.09257 -1.0283273 10.378258 -5.8239372 -7.6393027 -486.09257 0 29400 -486.09257 -486.09257 0.21127127 0.2915797 -0.019943048 0.36217714 -486.09257 0 29500 -486.09257 -486.09257 0.068534391 -0.14150151 -0.035489322 0.382594 -486.09257 0 29600 -486.09257 -486.09257 0.0012760299 -0.0012538818 0.0043788334 0.00070313803 -486.09257 0 29700 -486.09257 -486.09257 6.0188385e-06 8.8434349e-05 4.633022e-05 -0.00011670805 -486.09257 0 29767 -486.09257 -486.09257 2.8388934e-07 3.3937383e-08 4.0541951e-07 4.1231112e-07 -486.09257 0 Loop time of 8.68066 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.092568133 -486.09256849 -486.09256849 Force two-norm initial, final = 0.0117534 5.15514e-10 Force max component initial, final = 0.00824823 3.27689e-10 Final line search alpha, max atom move = 1 3.27689e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8757 | 7.8757 | 7.8757 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25662 | 0.25662 | 0.25662 | 0.0 | 2.96 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.01 Other | | 0.5472 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29767 -486.09387 -486.09387 -2.2094794 16.29659 -9.8589641 -13.066064 -486.09387 0 29800 -486.09387 -486.09387 -0.010350363 -0.26442934 -0.27307173 0.50644998 -486.09387 0 29900 -486.09387 -486.09387 0.0077635096 0.10995765 0.3365226 -0.42318972 -486.09387 0 30000 -486.09387 -486.09387 0.0021401572 -0.0072769597 0.0052919001 0.0084055311 -486.09387 0 30100 -486.09387 -486.09387 -0.00049754655 -0.0021123887 0.0039355429 -0.0033157938 -486.09387 0 30200 -486.09387 -486.09387 -1.6584056e-07 -2.0538147e-07 -1.9317352e-07 -9.8966692e-08 -486.09387 0 30278 -486.09387 -486.09387 1.5145045e-08 3.7138274e-08 1.0767756e-08 -2.4708941e-09 -486.09387 0 Loop time of 9.859 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.093872868 -486.093873509 -486.093873509 Force two-norm initial, final = 0.0189138 3.24734e-11 Force max component initial, final = 0.0129519 2.95158e-11 Final line search alpha, max atom move = 1 2.95158e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9694 | 8.9694 | 8.9694 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20079 | 0.20079 | 0.20079 | 0.0 | 2.04 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.041977 | 0.041977 | 0.041977 | 0.0 | 0.43 Other | | 0.6466 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30278 -486.09575 -486.09575 -19.711992 4.2530194 -32.3804 -31.008594 -486.09575 0 30300 -486.09575 -486.09575 -3.0273718 2.4652408 -5.4466138 -6.1007425 -486.09575 0 30400 -486.09575 -486.09575 0.85791095 1.3941245 0.37032547 0.80928288 -486.09575 0 30500 -486.09575 -486.09575 -0.051526886 -0.12049725 -0.079172505 0.045089103 -486.09575 0 30600 -486.09575 -486.09575 -0.040472442 -0.037365807 -0.007002906 -0.077048611 -486.09575 0 30700 -486.09575 -486.09575 -0.0011761623 -0.0014638085 -0.00092609409 -0.0011385843 -486.09575 0 30800 -486.09575 -486.09575 -0.0015859183 -0.0013666191 -0.0021333148 -0.0012578209 -486.09575 0 30900 -486.09575 -486.09575 -8.107385e-07 5.812053e-06 -7.6696525e-06 -5.7461598e-07 -486.09575 0 31000 -486.09575 -486.09575 -5.5378823e-08 -1.3153201e-07 8.1326307e-08 -1.1593077e-07 -486.09575 0 31100 -486.09575 -486.09575 -6.0562061e-09 -7.7418726e-09 -1.2458435e-09 -9.1809023e-09 -486.09575 0 31109 -486.09575 -486.09575 1.8264322e-09 2.0767945e-09 9.812619e-10 2.4212403e-09 -486.09575 0 Loop time of 16.0824 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.095746961 -486.095749173 -486.095749173 Force two-norm initial, final = 0.0364842 3.81774e-12 Force max component initial, final = 0.0257346 1.92429e-12 Final line search alpha, max atom move = 1 1.92429e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.581 | 14.581 | 14.581 | 0.0 | 90.67 Neigh | 0.046452 | 0.046452 | 0.046452 | 0.0 | 0.29 Comm | 0.36944 | 0.36944 | 0.36944 | 0.0 | 2.30 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.14 Other | | 1.063 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31109 -486.09821 -486.09821 -4.7314865 27.947349 -18.16631 -23.975499 -486.09821 0 31200 -486.09821 -486.09821 0.055622112 0.0029626751 0.38749156 -0.2235879 -486.09821 0 31300 -486.09821 -486.09821 -0.21085701 -0.36737387 -0.11652416 -0.14867299 -486.09821 0 31400 -486.09821 -486.09821 0.014812966 0.0028635179 0.014717903 0.026857476 -486.09821 0 31500 -486.09821 -486.09821 -3.6427153e-06 2.1512651e-05 -3.0496692e-05 -1.9441045e-06 -486.09821 0 31600 -486.09821 -486.09821 -2.3384822e-08 -5.3876457e-08 -3.5147527e-08 1.8869517e-08 -486.09821 0 31700 -486.09821 -486.09821 7.3292719e-09 -3.5643245e-08 2.166157e-08 3.596949e-08 -486.09821 0 31722 -486.09821 -486.09821 -1.6055361e-08 -1.2174034e-08 -1.3134051e-08 -2.2857998e-08 -486.09821 0 Loop time of 11.852 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.098211311 -486.098212949 -486.098212949 Force two-norm initial, final = 0.0334119 2.33889e-11 Force max component initial, final = 0.0222112 1.81665e-11 Final line search alpha, max atom move = 1 1.81665e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 89.31 Neigh | 0.042549 | 0.042549 | 0.042549 | 0.0 | 0.36 Comm | 0.31478 | 0.31478 | 0.31478 | 0.0 | 2.66 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.18 Other | | 0.8877 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31722 -486.10122 -486.10122 -5.8813337 33.794893 -22.181771 -29.257124 -486.10122 0 31800 -486.10123 -486.10123 0.43388603 0.09355957 0.69014941 0.51794912 -486.10123 0 31900 -486.10123 -486.10123 0.0062910405 -0.025478705 -0.031599311 0.075951138 -486.10123 0 32000 -486.10123 -486.10123 -7.0780378e-05 0.00080938153 -0.0029051995 0.0018834768 -486.10123 0 32100 -486.10123 -486.10123 1.4077587e-05 0.00062497698 -0.0006452124 6.2468181e-05 -486.10123 0 32200 -486.10123 -486.10123 -3.3658732e-08 -2.9607293e-07 -7.507355e-09 2.0260409e-07 -486.10123 0 32228 -486.10123 -486.10123 1.5344306e-08 1.7276025e-08 1.8773188e-08 9.9837042e-09 -486.10123 0 Loop time of 9.80772 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.101224202 -486.101226531 -486.101226531 Force two-norm initial, final = 0.0405662 2.75605e-11 Force max component initial, final = 0.0268584 1.492e-11 Final line search alpha, max atom move = 1 1.492e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8711 | 8.8711 | 8.8711 | 0.0 | 90.45 Neigh | 0.024746 | 0.024746 | 0.024746 | 0.0 | 0.25 Comm | 0.24153 | 0.24153 | 0.24153 | 0.0 | 2.46 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.01 Other | | 0.6691 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 32228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32228 -486.10478 -486.10478 -7.0140074 39.605698 -26.18544 -34.46228 -486.10478 0 32300 -486.10478 -486.10478 0.47008704 -0.42285823 0.61167652 1.2214428 -486.10478 0 32400 -486.10478 -486.10478 0.073670486 0.081387692 0.026354876 0.11326889 -486.10478 0 32500 -486.10478 -486.10478 0.0014825617 0.006041738 -0.0025018876 0.00090783485 -486.10478 0 32519 -486.10478 -486.10478 -0.0028038025 0.0022789764 -0.011204769 0.00051438473 -486.10478 0 Loop time of 5.64981 on 1 procs for 291 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 = -486.104779139 -486.104782283 -486.104782283 Force two-norm initial, final = 0.047664 9.32496e-06 Force max component initial, final = 0.0314764 8.90498e-06 Final line search alpha, max atom move = 1 8.90498e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.097 | 5.097 | 5.097 | 0.0 | 90.21 Neigh | 0.0084398 | 0.0084398 | 0.0084398 | 0.0 | 0.15 Comm | 0.24837 | 0.24837 | 0.24837 | 0.0 | 4.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.01 Other | | 0.2953 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 32519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32519 -486.10887 -486.10887 -8.1292619 45.375587 -30.18649 -39.576883 -486.10887 0 32600 -486.10887 -486.10887 -0.89092727 -0.88235649 -0.75821895 -1.0322064 -486.10887 0 32700 -486.10887 -486.10887 -0.0058260957 -0.0025712143 -0.0044932135 -0.010413859 -486.10887 0 32800 -486.10887 -486.10887 -8.6278545e-05 0.00029356445 0.0014488465 -0.0020012466 -486.10887 0 32900 -486.10887 -486.10887 1.1127571e-05 -3.6761515e-07 6.6961078e-05 -3.3210751e-05 -486.10887 0 33000 -486.10887 -486.10887 -2.226265e-08 -1.9048219e-08 6.5019267e-09 -5.4241657e-08 -486.10887 0 33002 -486.10887 -486.10887 -8.5064767e-09 -2.4610572e-08 3.7454084e-09 -4.6542663e-09 -486.10887 0 Loop time of 9.37579 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.108867114 -486.108871191 -486.108871191 Force two-norm initial, final = 0.0546968 2.62257e-11 Force max component initial, final = 0.0360619 1.95587e-11 Final line search alpha, max atom move = 1 1.95587e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5565 | 8.5565 | 8.5565 | 0.0 | 91.26 Neigh | 0.04923 | 0.04923 | 0.04923 | 0.0 | 0.53 Comm | 0.23122 | 0.23122 | 0.23122 | 0.0 | 2.47 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.5376 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 33002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33002 -486.11348 -486.11348 -9.2156305 51.091219 -34.149235 -44.588876 -486.11348 0 33100 -486.11348 -486.11348 -0.080104035 -0.16258984 -0.048968782 -0.028753486 -486.11348 0 33200 -486.11348 -486.11348 -0.1342387 -0.054187364 -0.14892193 -0.19960682 -486.11348 0 33300 -486.11348 -486.11348 -0.062672922 -0.053002844 -0.044887143 -0.090128779 -486.11348 0 33400 -486.11348 -486.11348 0.00048707292 -0.010952438 -0.010553979 0.022967636 -486.11348 0 33500 -486.11348 -486.11348 -3.3218812e-05 -4.3630355e-05 -5.5067999e-05 -9.5808245e-07 -486.11348 0 33600 -486.11348 -486.11348 -6.9083395e-07 -5.7699916e-07 -7.5017232e-07 -7.4533038e-07 -486.11348 0 33649 -486.11348 -486.11348 6.050019e-09 8.910996e-09 3.6615506e-08 -2.7376445e-08 -486.11348 0 Loop time of 12.5677 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.11347773 -486.113482846 -486.113482846 Force two-norm initial, final = 0.0616374 5.41365e-11 Force max component initial, final = 0.0406041 2.90999e-11 Final line search alpha, max atom move = 1 2.90999e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.266 | 11.266 | 11.266 | 0.0 | 89.64 Neigh | 0.08899 | 0.08899 | 0.08899 | 0.0 | 0.71 Comm | 0.40451 | 0.40451 | 0.40451 | 0.0 | 3.22 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.01 Other | | 0.8066 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 33649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33649 -486.11864 -486.11864 5.8326479 82.517946 -27.869528 -37.150475 -486.11864 0 33700 -486.11864 -486.11864 -0.0024761034 0.17474668 -0.095878939 -0.086296053 -486.11864 0 33800 -486.11864 -486.11864 -0.15928853 -0.23509618 -0.10721815 -0.13555128 -486.11864 0 33867 -486.11864 -486.11864 0.00033913151 0.0040000126 -0.0043945124 0.0014118943 -486.11864 0 Loop time of 4.25145 on 1 procs for 218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.118639521 -486.118644713 -486.118644713 Force two-norm initial, final = 0.0763664 1.44426e-05 Force max component initial, final = 0.0655798 3.49252e-06 Final line search alpha, max atom move = 1 3.49252e-06 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8223 | 3.8223 | 3.8223 | 0.0 | 89.91 Neigh | 0.0028181 | 0.0028181 | 0.0028181 | 0.0 | 0.07 Comm | 0.096341 | 0.096341 | 0.096341 | 0.0 | 2.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Other | | 0.3294 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33867 -486.12432 -486.12432 -27.890184 44.065163 -60.731086 -67.004628 -486.12432 0 33900 -486.12433 -486.12433 5.5573555 1.4210143 12.458888 2.792164 -486.12433 0 34000 -486.12433 -486.12433 -0.18689977 -0.11907904 -0.18321078 -0.25840949 -486.12433 0 34100 -486.12433 -486.12433 -0.1007423 0.029574546 -0.077243697 -0.25455774 -486.12433 0 34200 -486.12433 -486.12433 -0.00060693118 0.002047534 0.0020217385 -0.0058900661 -486.12433 0 34300 -486.12433 -486.12433 -3.1318615e-05 -2.9050424e-05 -4.0581272e-05 -2.4324149e-05 -486.12433 0 34400 -486.12433 -486.12433 -4.1770543e-09 -5.1095375e-10 -1.3391587e-08 1.3713775e-09 -486.12433 0 34411 -486.12433 -486.12433 -4.1037539e-09 2.3299144e-08 -1.7816919e-08 -1.7793487e-08 -486.12433 0 Loop time of 10.5771 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.124321843 -486.124330997 -486.124330997 Force two-norm initial, final = 0.0815272 2.99477e-11 Force max component initial, final = 0.053251 1.85161e-11 Final line search alpha, max atom move = 1 1.85161e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4506 | 9.4506 | 9.4506 | 0.0 | 89.35 Neigh | 0.072396 | 0.072396 | 0.072396 | 0.0 | 0.68 Comm | 0.22832 | 0.22832 | 0.22832 | 0.0 | 2.16 Output | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.20 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.8039 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34411 -486.13052 -486.13052 -12.714058 67.449911 -46.363325 -59.22876 -486.13052 0 34500 -486.13052 -486.13052 0.93842055 2.3472036 -0.89870277 1.3667609 -486.13052 0 34600 -486.13052 -486.13052 0.22801139 0.41099576 0.80946987 -0.53643145 -486.13052 0 34700 -486.13052 -486.13052 0.22349702 -0.20425398 0.31353755 0.56120749 -486.13052 0 34800 -486.13052 -486.13052 -0.0038253358 -0.0024808193 -0.016497264 0.0075020755 -486.13052 0 34900 -486.13052 -486.13052 -0.00010190891 -0.00014309798 -6.7380559e-05 -9.5248179e-05 -486.13052 0 35000 -486.13052 -486.13052 -1.4971498e-05 8.7617443e-06 1.4044049e-05 -6.7720286e-05 -486.13052 0 35100 -486.13052 -486.13052 -3.9157638e-07 -3.0629381e-07 -3.8613992e-07 -4.8229541e-07 -486.13052 0 35200 -486.13052 -486.13052 -1.6957246e-08 -3.4433521e-08 -1.8868452e-08 2.4302338e-09 -486.13052 0 35232 -486.13052 -486.13052 1.2623583e-08 1.7581877e-08 1.1168884e-08 9.1199892e-09 -486.13052 0 Loop time of 15.8856 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.130516056 -486.130524891 -486.130524891 Force two-norm initial, final = 0.0819558 1.87498e-11 Force max component initial, final = 0.0536041 1.39723e-11 Final line search alpha, max atom move = 1 1.39723e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.361 | 14.361 | 14.361 | 0.0 | 90.40 Neigh | 0.045429 | 0.045429 | 0.045429 | 0.0 | 0.29 Comm | 0.51123 | 0.51123 | 0.51123 | 0.0 | 3.22 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0017476 | 0.0017476 | 0.0017476 | 0.0 | 0.01 Other | | 0.966 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35232 -486.13718 -486.13718 -13.678693 72.904654 -50.252538 -63.688195 -486.13718 0 35300 -486.13719 -486.13719 -2.3839437 -2.994658 -4.0738809 -0.083292232 -486.13719 0 35400 -486.13719 -486.13719 -0.73781587 -1.0849926 -0.52305007 -0.60540496 -486.13719 0 35500 -486.13719 -486.13719 -0.19993592 -0.15435663 -0.62095008 0.17549893 -486.13719 0 35600 -486.13719 -486.13719 -0.10588642 0.066725704 -0.50088235 0.11649738 -486.13719 0 35700 -486.13719 -486.13719 -0.00025799409 -0.00017286325 -0.00027175377 -0.00032936526 -486.13719 0 35759 -486.13719 -486.13719 3.2920108e-05 5.0914729e-05 1.3029869e-05 3.4815727e-05 -486.13719 0 Loop time of 10.23 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.137175431 -486.137185639 -486.137185639 Force two-norm initial, final = 0.088458 7.03609e-08 Force max component initial, final = 0.0579386 4.04615e-08 Final line search alpha, max atom move = 1 4.04615e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3204 | 9.3204 | 9.3204 | 0.0 | 91.11 Neigh | 0.045125 | 0.045125 | 0.045125 | 0.0 | 0.44 Comm | 0.27555 | 0.27555 | 0.27555 | 0.0 | 2.69 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.5876 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35759 -486.14428 -486.14428 -14.604576 78.275778 -54.114406 -67.975099 -486.14428 0 35800 -486.1443 -486.1443 -0.85474279 -1.7093774 0.06620146 -0.92105242 -486.1443 0 35900 -486.1443 -486.1443 -0.029954667 0.20604043 -0.12409001 -0.17181442 -486.1443 0 36000 -486.1443 -486.1443 -0.045534514 0.004203891 -0.077625405 -0.063182028 -486.1443 0 36100 -486.1443 -486.1443 -0.00031048509 -0.00053963909 0.00013155953 -0.00052337572 -486.1443 0 36200 -486.1443 -486.1443 -4.7804687e-08 -5.621795e-08 -5.2229971e-08 -3.4966139e-08 -486.1443 0 36296 -486.1443 -486.1443 -4.1056616e-09 1.0008716e-08 -8.1349247e-09 -1.4190777e-08 -486.1443 0 Loop time of 10.4654 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.144284061 -486.144295692 -486.144295692 Force two-norm initial, final = 0.0948208 1.81123e-11 Force max component initial, final = 0.0622067 1.12777e-11 Final line search alpha, max atom move = 1 1.12777e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5509 | 9.5509 | 9.5509 | 0.0 | 91.26 Neigh | 0.05096 | 0.05096 | 0.05096 | 0.0 | 0.49 Comm | 0.28082 | 0.28082 | 0.28082 | 0.0 | 2.68 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.01 Other | | 0.5814 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36296 -486.15183 -486.15183 -7.3590624 85.67589 -37.254639 -70.498438 -486.15183 0 36300 -486.15183 -486.15183 28.724976 61.672393 11.518541 12.983993 -486.15183 0 36400 -486.15184 -486.15184 -2.0922823 -1.9168918 -2.1449478 -2.2150072 -486.15184 0 36500 -486.15184 -486.15184 -0.080646437 -0.33416239 -0.05563925 0.14786233 -486.15184 0 36600 -486.15184 -486.15184 0.10695712 0.11007837 0.03223118 0.1785618 -486.15184 0 36700 -486.15184 -486.15184 0.0032247473 0.0073118956 0.015368339 -0.013005993 -486.15184 0 36800 -486.15184 -486.15184 0.0010339441 -0.0025176664 0.0036721643 0.0019473344 -486.15184 0 36900 -486.15184 -486.15184 1.4056966e-05 -4.2288268e-08 2.0170813e-05 2.2042374e-05 -486.15184 0 37000 -486.15184 -486.15184 5.2158243e-08 -4.6799709e-07 1.3885736e-06 -7.6410175e-07 -486.15184 0 37100 -486.15184 -486.15184 9.0621388e-09 9.3298758e-09 5.1089966e-09 1.2747544e-08 -486.15184 0 37200 -486.15184 -486.15184 2.8904253e-08 1.9299582e-08 3.0048033e-08 3.7365144e-08 -486.15184 0 37213 -486.15184 -486.15184 1.5372882e-09 2.6689242e-09 2.0644797e-09 -1.2153922e-10 -486.15184 0 Loop time of 17.8147 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.151826435 -486.151838762 -486.151838762 Force two-norm initial, final = 0.0950254 4.21566e-12 Force max component initial, final = 0.0680871 2.12094e-12 Final line search alpha, max atom move = 1 2.12094e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.971 | 15.971 | 15.971 | 0.0 | 89.65 Neigh | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.75 Comm | 0.49571 | 0.49571 | 0.49571 | 0.0 | 2.78 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.12 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.13 Other | | 1.171 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37213 -486.15982 -486.15982 -20.595477 69.030241 -63.032123 -67.784549 -486.15982 0 37300 -486.15983 -486.15983 1.6138102 3.0938149 -0.60570954 2.3533252 -486.15983 0 37400 -486.15983 -486.15983 0.045695857 0.67728372 -0.32640805 -0.2137881 -486.15983 0 37500 -486.15983 -486.15983 -0.019049177 0.04463022 -0.23438675 0.13260899 -486.15983 0 37600 -486.15983 -486.15983 0.065883944 0.021259721 0.098311338 0.078080773 -486.15983 0 37700 -486.15983 -486.15983 0.00011988854 0.00017811355 0.00014616501 3.5387063e-05 -486.15983 0 37706 -486.15983 -486.15983 5.4279286e-06 2.2757056e-05 -1.652062e-05 1.004735e-05 -486.15983 0 Loop time of 9.70286 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.159817977 -486.159831843 -486.159831843 Force two-norm initial, final = 0.0941914 3.06151e-08 Force max component initial, final = 0.0548584 1.80844e-08 Final line search alpha, max atom move = 1 1.80844e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7488 | 8.7488 | 8.7488 | 0.0 | 90.17 Neigh | 0.057681 | 0.057681 | 0.057681 | 0.0 | 0.59 Comm | 0.21223 | 0.21223 | 0.21223 | 0.0 | 2.19 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.01 Other | | 0.6829 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37706 -486.1683 -486.1683 -1.4635211 118.92458 -55.431445 -67.8837 -486.1683 0 37800 -486.16831 -486.16831 -2.0096202 -3.3266776 -1.8981598 -0.80402313 -486.16831 0 37900 -486.16831 -486.16831 0.28611688 0.35990826 0.35901085 0.13943153 -486.16831 0 38000 -486.16831 -486.16831 -0.17401166 -0.13132445 -0.059128599 -0.33158194 -486.16831 0 38100 -486.16831 -486.16831 0.010065376 0.012400677 -0.0011758292 0.018971281 -486.16831 0 38200 -486.16831 -486.16831 -4.603826e-07 9.7406874e-07 -1.1354048e-06 -1.2198117e-06 -486.16831 0 38267 -486.16831 -486.16831 2.3211331e-07 2.5422365e-07 2.7520708e-07 1.6690919e-07 -486.16831 0 Loop time of 10.9169 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.168296409 -486.168311223 -486.168311223 Force two-norm initial, final = 0.119316 8.13368e-10 Force max component initial, final = 0.0945084 2.1871e-10 Final line search alpha, max atom move = 1 2.1871e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7992 | 9.7992 | 9.7992 | 0.0 | 89.76 Neigh | 0.049257 | 0.049257 | 0.049257 | 0.0 | 0.45 Comm | 0.42202 | 0.42202 | 0.42202 | 0.0 | 3.87 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.01 Other | | 0.645 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38267 -486.17714 -486.17714 -18.525412 97.791245 -69.532673 -83.834809 -486.17714 0 38300 -486.17716 -486.17716 5.122793 4.3660611 6.1106151 4.8917028 -486.17716 0 38400 -486.17716 -486.17716 0.90315127 0.63177189 2.1017626 -0.024080673 -486.17716 0 38500 -486.17716 -486.17716 1.0367361 0.31502216 1.5313226 1.2638635 -486.17716 0 38600 -486.17716 -486.17716 0.059304704 0.19467828 0.080657809 -0.097421972 -486.17716 0 38700 -486.17716 -486.17716 -0.022378489 -0.023629985 -0.022678229 -0.020827252 -486.17716 0 38800 -486.17716 -486.17716 3.3847295e-05 -8.4080104e-05 -0.00067066008 0.00085628207 -486.17716 0 38872 -486.17716 -486.17716 3.9144432e-05 -0.00018165428 -0.00025138908 0.00055047666 -486.17716 0 Loop time of 11.7697 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 = -486.177144568 -486.17716222 -486.17716222 Force two-norm initial, final = 0.118572 6.23764e-07 Force max component initial, final = 0.0777138 4.37464e-07 Final line search alpha, max atom move = 1 4.37464e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 89.76 Neigh | 0.048102 | 0.048102 | 0.048102 | 0.0 | 0.41 Comm | 0.25344 | 0.25344 | 0.25344 | 0.0 | 2.15 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.01 Other | | 0.9024 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 38872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38872 -486.18634 -486.18634 -11.099343 104.7574 -52.582158 -85.473271 -486.18634 0 38900 -486.18636 -486.18636 -5.5897589 1.9912611 -8.1029427 -10.657595 -486.18636 0 39000 -486.18636 -486.18636 2.6331438 0.58520936 2.0277019 5.2865201 -486.18636 0 39100 -486.18636 -486.18636 0.10340339 0.47458842 -0.21224294 0.04786471 -486.18636 0 39200 -486.18636 -486.18636 0.12583042 0.2203843 0.077842851 0.079264115 -486.18636 0 39300 -486.18636 -486.18636 0.0019687814 0.0026669973 -0.00026453389 0.0035038809 -486.18636 0 39372 -486.18636 -486.18636 5.6610726e-06 -2.1241966e-05 -2.8511331e-05 6.6736515e-05 -486.18636 0 Loop time of 9.72581 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.186340962 -486.186359215 -486.186359215 Force two-norm initial, final = 0.117647 1.16747e-07 Force max component initial, final = 0.0832489 5.30352e-08 Final line search alpha, max atom move = 1 5.30352e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7524 | 8.7524 | 8.7524 | 0.0 | 89.99 Neigh | 0.067198 | 0.067198 | 0.067198 | 0.0 | 0.69 Comm | 0.20851 | 0.20851 | 0.20851 | 0.0 | 2.14 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.01 Other | | 0.6964 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 39372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39372 -486.19585 -486.19585 -19.880644 107.34282 -76.982488 -90.002265 -486.19585 0 39400 -486.19587 -486.19587 -3.3724245 -1.1077525 -3.7806595 -5.2288614 -486.19587 0 39500 -486.19587 -486.19587 -0.13350784 -0.2223783 0.79958363 -0.97772885 -486.19587 0 39600 -486.19587 -486.19587 0.0040538962 0.010543435 0.10855125 -0.106933 -486.19587 0 39700 -486.19587 -486.19587 -0.00070609878 -0.00075393719 -0.0011484708 -0.00021588836 -486.19587 0 39800 -486.19587 -486.19587 -7.5407158e-08 2.4831298e-07 -4.5056596e-07 -2.3968492e-08 -486.19587 0 39831 -486.19587 -486.19587 1.4967463e-07 2.0308672e-07 -3.9268932e-07 6.3862648e-07 -486.19587 0 Loop time of 8.93415 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.19585052 -486.195871048 -486.195871048 Force two-norm initial, final = 0.129398 6.24355e-10 Force max component initial, final = 0.0853029 5.07508e-10 Final line search alpha, max atom move = 1 5.07508e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1407 | 8.1407 | 8.1407 | 0.0 | 91.12 Neigh | 0.049417 | 0.049417 | 0.049417 | 0.0 | 0.55 Comm | 0.24628 | 0.24628 | 0.24628 | 0.0 | 2.76 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.4965 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 39831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39831 -486.20565 -486.20565 -20.447282 111.91471 -80.571084 -92.685476 -486.20565 0 39900 -486.20567 -486.20567 -1.6394103 -2.7826125 2.975127 -5.1107453 -486.20567 0 40000 -486.20567 -486.20567 0.12587856 -0.1449119 0.69599847 -0.1734509 -486.20567 0 40100 -486.20567 -486.20567 0.027230702 -0.16533821 -0.030459729 0.27749004 -486.20567 0 40200 -486.20567 -486.20567 -0.0035808254 -8.1066521e-05 -0.0045327599 -0.0061286499 -486.20567 0 40209 -486.20567 -486.20567 0.00071339366 0.00074212882 0.00067649747 0.00072155469 -486.20567 0 Loop time of 7.36658 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.205645362 -486.205667246 -486.205667246 Force two-norm initial, final = 0.134463 1.08379e-06 Force max component initial, final = 0.0889351 5.89716e-07 Final line search alpha, max atom move = 1 5.89716e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5961 | 6.5961 | 6.5961 | 0.0 | 89.54 Neigh | 0.031729 | 0.031729 | 0.031729 | 0.0 | 0.43 Comm | 0.23553 | 0.23553 | 0.23553 | 0.0 | 3.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.01 Other | | 0.5022 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 40209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40209 -486.21569 -486.21569 -20.949261 116.34259 -84.107515 -95.082863 -486.21569 0 40300 -486.21572 -486.21572 -1.3658346 -0.43999366 0.79013623 -4.4476465 -486.21572 0 40400 -486.21572 -486.21572 -0.28473533 -0.21972536 -0.83338693 0.1989063 -486.21572 0 40500 -486.21572 -486.21572 -0.058128223 0.068665217 -0.22702134 -0.016028546 -486.21572 0 40600 -486.21572 -486.21572 0.0016227786 -0.0035265574 0.0049122208 0.0034826724 -486.21572 0 40700 -486.21572 -486.21572 -9.9656261e-06 -1.083265e-05 -9.7224115e-06 -9.3418167e-06 -486.21572 0 40703 -486.21572 -486.21572 1.3211483e-07 -1.3891077e-06 -1.8935397e-06 3.6789919e-06 -486.21572 0 Loop time of 9.56228 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.215694954 -486.215718117 -486.215718117 Force two-norm initial, final = 0.139301 3.48437e-09 Force max component initial, final = 0.0924527 2.92358e-09 Final line search alpha, max atom move = 1 2.92358e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5938 | 8.5938 | 8.5938 | 0.0 | 89.87 Neigh | 0.049328 | 0.049328 | 0.049328 | 0.0 | 0.52 Comm | 0.17874 | 0.17874 | 0.17874 | 0.0 | 1.87 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.22 Other | | 0.7187 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 40703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40703 -486.22598 -486.22598 -37.748094 85.195295 -88.747912 -109.69167 -486.22598 0 40800 -486.22601 -486.22601 -0.98626634 -0.95044767 -1.3057097 -0.70264164 -486.22601 0 40900 -486.22601 -486.22601 -0.11622728 -0.10566316 0.13955926 -0.38257795 -486.22601 0 41000 -486.22601 -486.22601 -0.044879795 -0.05514218 -0.054875806 -0.024621398 -486.22601 0 41100 -486.22601 -486.22601 -0.009103923 -0.0090568315 -0.010131697 -0.008123241 -486.22601 0 41183 -486.22601 -486.22601 -7.7440559e-07 2.493972e-06 -5.2910494e-06 4.7386065e-07 -486.22601 0 Loop time of 9.35927 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 = -486.225984167 -486.226010596 -486.226010596 Force two-norm initial, final = 0.133843 2.39115e-08 Force max component initial, final = 0.0871665 6.48966e-09 Final line search alpha, max atom move = 1 6.48966e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4451 | 8.4451 | 8.4451 | 0.0 | 90.23 Neigh | 0.050826 | 0.050826 | 0.050826 | 0.0 | 0.54 Comm | 0.19876 | 0.19876 | 0.19876 | 0.0 | 2.12 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.01 Other | | 0.6633 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41183 -486.23651 -486.23651 -22.014889 124.23512 -91.05952 -99.220265 -486.23651 0 41200 -486.23653 -486.23653 1.958527 9.2552953 -16.278731 12.899017 -486.23653 0 41300 -486.23654 -486.23654 0.97048921 1.1067998 -0.29394806 2.0986159 -486.23654 0 41400 -486.23654 -486.23654 0.42176945 -0.14937024 0.74362856 0.67105001 -486.23654 0 41500 -486.23654 -486.23654 0.13580782 -0.018441766 0.22080419 0.20506103 -486.23654 0 41600 -486.23654 -486.23654 -0.006406778 -0.0076791132 -0.0042547166 -0.0072865043 -486.23654 0 41700 -486.23654 -486.23654 -0.00038824432 -0.0004833501 -0.00039491447 -0.00028646839 -486.23654 0 41800 -486.23654 -486.23654 -4.6363984e-06 -5.8367691e-06 -3.8197308e-06 -4.2526952e-06 -486.23654 0 41857 -486.23654 -486.23654 -2.2514089e-07 -6.334326e-07 -7.5069216e-07 7.0870208e-07 -486.23654 0 Loop time of 13.1411 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.236511067 -486.236536538 -486.236536538 Force two-norm initial, final = 0.148117 9.99207e-10 Force max component initial, final = 0.0987214 5.96537e-10 Final line search alpha, max atom move = 1 5.96537e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.867 | 11.867 | 11.867 | 0.0 | 90.31 Neigh | 0.13254 | 0.13254 | 0.13254 | 0.0 | 1.01 Comm | 0.33252 | 0.33252 | 0.33252 | 0.0 | 2.53 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.01 Other | | 0.8069 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41857 -486.24719 -486.24719 -22.311173 128.17221 -94.421405 -100.68432 -486.24719 0 41900 -486.24722 -486.24722 0.21740105 0.94871727 0.47743059 -0.77394471 -486.24722 0 42000 -486.24722 -486.24722 0.41810941 0.20515942 0.18404766 0.86512114 -486.24722 0 42100 -486.24722 -486.24722 0.31965708 -0.035899032 0.65964165 0.33522862 -486.24722 0 42200 -486.24722 -486.24722 0.19126098 -0.098529109 0.34948714 0.32282491 -486.24722 0 42300 -486.24722 -486.24722 0.018909167 0.021175333 0.013937442 0.021614726 -486.24722 0 42349 -486.24722 -486.24722 -0.00015230424 -0.00019061155 -0.00016757031 -9.8730858e-05 -486.24722 0 Loop time of 9.57878 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.247193396 -486.247219824 -486.247219824 Force two-norm initial, final = 0.152207 2.65293e-07 Force max component initial, final = 0.101849 1.51455e-07 Final line search alpha, max atom move = 1 1.51455e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6101 | 8.6101 | 8.6101 | 0.0 | 89.89 Neigh | 0.072665 | 0.072665 | 0.072665 | 0.0 | 0.76 Comm | 0.27301 | 0.27301 | 0.27301 | 0.0 | 2.85 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.22 Other | | 0.6013 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42349 -486.25802 -486.25802 -26.691777 123.40176 -107.04278 -96.434306 -486.25802 0 42400 -486.25804 -486.25804 4.9448863 7.9222607 -4.6505138 11.562912 -486.25804 0 42500 -486.25804 -486.25804 0.62253803 1.0911014 0.80349084 -0.026978118 -486.25804 0 42600 -486.25804 -486.25804 -0.23972735 -0.14984658 -0.1701275 -0.39920796 -486.25804 0 42700 -486.25804 -486.25804 0.037933627 0.022237433 0.042063242 0.049500206 -486.25804 0 42800 -486.25804 -486.25804 0.021774027 0.046841948 0.044660824 -0.02618069 -486.25804 0 42900 -486.25804 -486.25804 -0.017103005 -0.023371338 -0.0095116434 -0.018426035 -486.25804 0 43000 -486.25804 -486.25804 0.0049481908 -0.0057771301 0.04055932 -0.019937617 -486.25804 0 43100 -486.25804 -486.25804 -1.1168318e-05 -3.9471444e-05 3.0501921e-05 -2.4535431e-05 -486.25804 0 43200 -486.25804 -486.25804 -5.4673202e-07 -6.2363717e-07 -3.9244063e-07 -6.2411827e-07 -486.25804 0 43276 -486.25804 -486.25804 -1.5981962e-09 -1.2194263e-09 7.1635919e-10 -4.2915214e-09 -486.25804 0 Loop time of 17.9729 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.258017098 -486.258044069 -486.258044069 Force two-norm initial, final = 0.153393 6.86252e-12 Force max component initial, final = 0.0980567 3.41013e-12 Final line search alpha, max atom move = 1 3.41013e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.195 | 16.195 | 16.195 | 0.0 | 90.11 Neigh | 0.051019 | 0.051019 | 0.051019 | 0.0 | 0.28 Comm | 0.6752 | 0.6752 | 0.6752 | 0.0 | 3.76 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 1.049 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43276 -486.26896 -486.26896 -10.700161 151.00559 -101.10261 -82.003465 -486.26896 0 43300 -486.26898 -486.26898 4.5890074 2.1590238 4.8154925 6.7925058 -486.26898 0 43400 -486.26899 -486.26899 -0.94015243 -0.46333328 0.29371374 -2.6508378 -486.26899 0 43500 -486.26899 -486.26899 -0.031143477 -0.92398232 0.3653782 0.46517368 -486.26899 0 43600 -486.26899 -486.26899 0.11670146 0.014840588 0.41568359 -0.080419798 -486.26899 0 43700 -486.26899 -486.26899 0.13706499 0.10404998 0.12354513 0.18359986 -486.26899 0 43800 -486.26899 -486.26899 2.2616895e-05 -1.6200166e-05 -9.1017806e-06 9.3152632e-05 -486.26899 0 43900 -486.26899 -486.26899 1.8367418e-07 1.1236821e-06 -4.2820605e-07 -1.4445354e-07 -486.26899 0 44000 -486.26899 -486.26899 -1.5604224e-07 -9.7199709e-08 -1.6069829e-07 -2.1022872e-07 -486.26899 0 44100 -486.26899 -486.26899 -1.5463984e-08 -3.9496345e-09 -2.2867209e-08 -1.9575108e-08 -486.26899 0 44117 -486.26899 -486.26899 -1.4862605e-09 1.4515107e-09 -1.6672656e-09 -4.2430265e-09 -486.26899 0 Loop time of 16.3808 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.268961243 -486.268986801 -486.268986801 Force two-norm initial, final = 0.16081 4.90569e-12 Force max component initial, final = 0.119989 3.37156e-12 Final line search alpha, max atom move = 1 3.37156e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.748 | 14.748 | 14.748 | 0.0 | 90.03 Neigh | 0.14259 | 0.14259 | 0.14259 | 0.0 | 0.87 Comm | 0.53039 | 0.53039 | 0.53039 | 0.0 | 3.24 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.01 Other | | 0.9582 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44117 -486.27995 -486.27995 -22.990907 138.5356 -104.2209 -103.28742 -486.27995 0 44200 -486.27998 -486.27998 -0.32319504 4.1889107 0.06756873 -5.2260646 -486.27998 0 44300 -486.27998 -486.27998 -0.029138504 -0.039990993 0.59840765 -0.64583217 -486.27998 0 44400 -486.27998 -486.27998 -0.0049173776 -0.0046927176 -0.0060616278 -0.0039977873 -486.27998 0 44500 -486.27998 -486.27998 8.0535158e-06 -0.00062491285 0.00016095819 0.00048811521 -486.27998 0 44600 -486.27998 -486.27998 -3.3562538e-08 -9.2513788e-09 -9.1600563e-09 -8.2276178e-08 -486.27998 0 44700 -486.27998 -486.27998 -8.2005892e-10 -1.2309058e-08 -5.6905618e-09 1.5539443e-08 -486.27998 0 44723 -486.27998 -486.27998 -8.2491307e-10 -3.8822602e-09 1.7236873e-10 1.2351522e-09 -486.27998 0 Loop time of 11.8193 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.279949659 -486.279978125 -486.279978125 Force two-norm initial, final = 0.162833 4.17027e-12 Force max component initial, final = 0.11008 3.08462e-12 Final line search alpha, max atom move = 1 3.08462e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.519 | 10.519 | 10.519 | 0.0 | 89.00 Neigh | 0.18314 | 0.18314 | 0.18314 | 0.0 | 1.55 Comm | 0.32785 | 0.32785 | 0.32785 | 0.0 | 2.77 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.038069 | 0.038069 | 0.038069 | 0.0 | 0.32 Other | | 0.7513 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44723 -486.29095 -486.29095 -31.138523 128.00176 -116.53935 -104.87798 -486.29095 0 44800 -486.29098 -486.29098 -0.20911224 2.4042156 -10.586314 7.5547613 -486.29098 0 44900 -486.29098 -486.29098 0.61681046 0.77216278 1.1620328 -0.083764162 -486.29098 0 45000 -486.29098 -486.29098 0.15780202 0.36507628 0.22837828 -0.1200485 -486.29098 0 45100 -486.29098 -486.29098 0.002510267 0.031812644 -0.14303309 0.11875125 -486.29098 0 45200 -486.29098 -486.29098 -0.0001580936 -0.00075341667 0.00041962734 -0.00014049148 -486.29098 0 45289 -486.29098 -486.29098 1.9190478e-05 4.2827051e-05 6.856555e-05 -5.3821168e-05 -486.29098 0 Loop time of 11.0386 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.290951717 -486.290980976 -486.290980976 Force two-norm initial, final = 0.163382 8.25636e-08 Force max component initial, final = 0.101708 5.44825e-08 Final line search alpha, max atom move = 1 5.44825e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9762 | 9.9762 | 9.9762 | 0.0 | 90.38 Neigh | 0.09991 | 0.09991 | 0.09991 | 0.0 | 0.91 Comm | 0.18948 | 0.18948 | 0.18948 | 0.0 | 1.72 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.20 Other | | 0.7511 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 13 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45289 -486.30194 -486.30194 -22.966222 144.50542 -110.43753 -102.96655 -486.30194 0 45300 -486.30196 -486.30196 -2.9534798 2.0667404 -5.9149564 -5.0122236 -486.30196 0 45400 -486.30197 -486.30197 0.35985099 -0.12977243 0.98690206 0.22242333 -486.30197 0 45500 -486.30197 -486.30197 0.16618589 -0.096903152 0.45213292 0.14332789 -486.30197 0 45600 -486.30197 -486.30197 0.036845714 -0.002667649 0.045918203 0.067286586 -486.30197 0 45641 -486.30197 -486.30197 -0.0041865353 -0.0054327144 0.0060618081 -0.0131887 -486.30197 0 Loop time of 6.87419 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.301937699 -486.301966652 -486.301966652 Force two-norm initial, final = 0.168459 1.41798e-05 Force max component initial, final = 0.11482 1.04795e-05 Final line search alpha, max atom move = 1 1.04795e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0382 | 6.0382 | 6.0382 | 0.0 | 87.84 Neigh | 0.052071 | 0.052071 | 0.052071 | 0.0 | 0.76 Comm | 0.28204 | 0.28204 | 0.28204 | 0.0 | 4.10 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.01 Other | | 0.5009 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45641 -486.31284 -486.31284 -22.767682 147.23194 -113.3301 -102.20488 -486.31284 0 45700 -486.31287 -486.31287 0.81529916 0.11764927 -5.0816551 7.4099033 -486.31287 0 45800 -486.31287 -486.31287 -0.030259097 -0.058957023 -0.075868662 0.044048395 -486.31287 0 45900 -486.31287 -486.31287 -0.0016902817 0.0026789867 -0.0031095163 -0.0046403154 -486.31287 0 46000 -486.31287 -486.31287 5.361454e-07 -0.00014086817 -6.8669223e-05 0.00021114583 -486.31287 0 46100 -486.31287 -486.31287 2.49919e-07 2.2854554e-07 2.6078997e-07 2.6042148e-07 -486.31287 0 46134 -486.31287 -486.31287 6.3639271e-08 8.9386978e-08 5.038584e-08 5.1144994e-08 -486.31287 0 Loop time of 9.61455 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.312843707 -486.312872629 -486.312872629 Force two-norm initial, final = 0.170821 9.58519e-11 Force max component initial, final = 0.116985 7.10185e-11 Final line search alpha, max atom move = 1 7.10185e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5903 | 8.5903 | 8.5903 | 0.0 | 89.35 Neigh | 0.095648 | 0.095648 | 0.095648 | 0.0 | 0.99 Comm | 0.32227 | 0.32227 | 0.32227 | 0.0 | 3.35 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.6051 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46134 -486.32364 -486.32364 -14.363573 158.20841 -101.83961 -99.459523 -486.32364 0 46200 -486.32366 -486.32366 0.074377954 0.48593674 -1.0192235 0.75642064 -486.32366 0 46300 -486.32366 -486.32366 0.061112263 0.22589601 0.017441641 -0.060000857 -486.32366 0 46400 -486.32366 -486.32366 0.056396088 0.00099637407 0.19700437 -0.028812476 -486.32366 0 46500 -486.32366 -486.32366 0.00023617213 0.0015203685 -0.00083456995 2.2717839e-05 -486.32366 0 46600 -486.32366 -486.32366 2.338938e-06 -1.6202384e-05 -2.138634e-05 4.4605539e-05 -486.32366 0 46700 -486.32366 -486.32366 -2.9041301e-08 -1.0778947e-08 -1.5226446e-08 -6.1118509e-08 -486.32366 0 46800 -486.32366 -486.32366 -5.3285956e-09 -6.7067058e-09 -4.1760595e-09 -5.1030215e-09 -486.32366 0 46804 -486.32366 -486.32366 -1.6778626e-09 -6.3491391e-10 1.3720678e-09 -5.7707417e-09 -486.32366 0 Loop time of 13.0644 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.323635319 -486.323663237 -486.323663237 Force two-norm initial, final = 0.171307 8.0945e-12 Force max component initial, final = 0.125705 4.58524e-12 Final line search alpha, max atom move = 1 4.58524e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.865 | 11.865 | 11.865 | 0.0 | 90.82 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 1.24 Comm | 0.21035 | 0.21035 | 0.21035 | 0.0 | 1.61 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.01 Other | | 0.8258 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 46804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46804 -486.33427 -486.33427 -46.642689 121.87737 -120.75481 -141.05063 -486.33427 0 46900 -486.33431 -486.33431 -1.5223039 -0.35569336 -1.3305062 -2.8807121 -486.33431 0 47000 -486.33431 -486.33431 0.56829272 0.85336093 0.47248408 0.37903315 -486.33431 0 47100 -486.33431 -486.33431 -0.059167392 -0.11037517 -0.0067812319 -0.060345772 -486.33431 0 47200 -486.33431 -486.33431 -0.021890836 -0.036352567 -0.023434701 -0.0058852402 -486.33431 0 47300 -486.33431 -486.33431 -0.00029245403 -0.00026207231 -0.00025698206 -0.00035830773 -486.33431 0 47400 -486.33431 -486.33431 -1.1745194e-05 -2.2427847e-05 -3.6893359e-06 -9.1184001e-06 -486.33431 0 47500 -486.33431 -486.33431 -1.4398351e-07 -1.8751818e-07 -5.2009054e-08 -1.924233e-07 -486.33431 0 47600 -486.33431 -486.33431 1.136231e-08 3.2117439e-09 4.4934364e-08 -1.4059178e-08 -486.33431 0 47700 -486.33431 -486.33431 4.2867264e-09 -8.1318951e-10 7.8385171e-09 5.8348515e-09 -486.33431 0 47733 -486.33431 -486.33431 9.6539304e-09 9.8760784e-09 1.0729908e-08 8.3558043e-09 -486.33431 0 Loop time of 18.0724 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.3342748 -486.334310906 -486.334310906 Force two-norm initial, final = 0.178807 1.36202e-11 Force max component initial, final = 0.112071 8.52552e-12 Final line search alpha, max atom move = 1 8.52552e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 90.48 Neigh | 0.0753 | 0.0753 | 0.0753 | 0.0 | 0.42 Comm | 0.57369 | 0.57369 | 0.57369 | 0.0 | 3.17 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.01 Other | | 1.069 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 47733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47733 -486.34477 -486.34477 -21.979484 153.78068 -121.73213 -97.987001 -486.34477 0 47800 -486.3448 -486.3448 -2.7333258 -0.78768573 -3.581636 -3.8306557 -486.3448 0 47900 -486.3448 -486.3448 0.5966058 0.52294105 0.43621041 0.83066594 -486.3448 0 48000 -486.3448 -486.3448 0.0036199451 -0.029827196 0.0057356181 0.034951413 -486.3448 0 48100 -486.3448 -486.3448 -0.00025378178 -0.0045472401 0.0042112159 -0.0004253211 -486.3448 0 48200 -486.3448 -486.3448 -5.8457452e-07 -1.8629231e-06 -3.1230569e-06 3.2322565e-06 -486.3448 0 48300 -486.3448 -486.3448 5.4173381e-09 1.1907924e-08 2.4381836e-08 -2.0037746e-08 -486.3448 0 48336 -486.3448 -486.3448 -9.1234309e-10 -3.8398858e-09 3.3259217e-10 7.702643e-10 -486.3448 0 Loop time of 11.8113 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.344769752 -486.344797497 -486.344797497 Force two-norm initial, final = 0.176264 4.52698e-12 Force max component initial, final = 0.122183 3.05066e-12 Final line search alpha, max atom move = 1 3.05066e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 89.45 Neigh | 0.19377 | 0.19377 | 0.19377 | 0.0 | 1.64 Comm | 0.31978 | 0.31978 | 0.31978 | 0.0 | 2.71 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.7308 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48336 -486.35499 -486.35499 -13.250192 164.03866 -109.84338 -93.945853 -486.35499 0 48400 -486.35502 -486.35502 1.0703383 1.7860214 -0.2709101 1.6959037 -486.35502 0 48500 -486.35502 -486.35502 -0.15598332 0.0059035671 -0.24274219 -0.23111133 -486.35502 0 48600 -486.35502 -486.35502 0.057933832 0.15843093 -0.048051027 0.063421594 -486.35502 0 48700 -486.35502 -486.35502 -0.014745414 -0.0074651574 -0.015758639 -0.021012446 -486.35502 0 48753 -486.35502 -486.35502 0.0020353976 0.028032363 -0.037012547 0.015086377 -486.35502 0 Loop time of 8.1851 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.354993625 -486.355020041 -486.355020041 Force two-norm initial, final = 0.175616 3.90913e-05 Force max component initial, final = 0.130331 2.94081e-05 Final line search alpha, max atom move = 1 2.94081e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4036 | 7.4036 | 7.4036 | 0.0 | 90.45 Neigh | 0.034658 | 0.034658 | 0.034658 | 0.0 | 0.42 Comm | 0.21024 | 0.21024 | 0.21024 | 0.0 | 2.57 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.01 Other | | 0.5355 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 48753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48753 -486.36492 -486.36492 -12.648214 165.50574 -112.44017 -91.010218 -486.36492 0 48800 -486.36495 -486.36495 2.1974966 1.6335446 -0.44401213 5.4029574 -486.36495 0 48900 -486.36495 -486.36495 0.13625931 0.57005899 -1.5241992 1.3629182 -486.36495 0 49000 -486.36495 -486.36495 -0.16185738 0.43488546 -0.33194814 -0.58850946 -486.36495 0 49100 -486.36495 -486.36495 0.093187321 0.096856286 -0.057331806 0.24003748 -486.36495 0 49184 -486.36495 -486.36495 0.0037207396 0.031910396 -0.041420066 0.020671888 -486.36495 0 Loop time of 8.48338 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 = -486.364923574 -486.364948756 -486.364948756 Force two-norm initial, final = 0.176431 4.49305e-05 Force max component initial, final = 0.131495 3.29098e-05 Final line search alpha, max atom move = 1 3.29098e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5927 | 7.5927 | 7.5927 | 0.0 | 89.50 Neigh | 0.17996 | 0.17996 | 0.17996 | 0.0 | 2.12 Comm | 0.21156 | 0.21156 | 0.21156 | 0.0 | 2.49 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.01 Other | | 0.498 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49184 -486.37449 -486.37449 -20.004814 158.2163 -129.08336 -89.147388 -486.37449 0 49200 -486.37451 -486.37451 0.27305083 -1.1516715 -1.555837 3.526661 -486.37451 0 49300 -486.37451 -486.37451 1.3449415 -0.81260647 3.6509574 1.1964735 -486.37451 0 49400 -486.37451 -486.37451 -0.51083138 -0.35216517 -0.39675049 -0.78357847 -486.37451 0 49500 -486.37451 -486.37451 0.053069107 0.063323284 -0.017120915 0.11300495 -486.37451 0 49600 -486.37451 -486.37451 0.016195799 0.01535862 0.010148443 0.023080333 -486.37451 0 49700 -486.37451 -486.37451 2.3072296e-06 -1.6194902e-06 1.1637209e-05 -3.0960298e-06 -486.37451 0 49753 -486.37451 -486.37451 -4.4523664e-09 1.1492909e-09 1.6064623e-09 -1.6112852e-08 -486.37451 0 Loop time of 11.1507 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.374490134 -486.37451494 -486.37451494 Force two-norm initial, final = 0.17872 2.1292e-11 Force max component initial, final = 0.125703 1.28018e-11 Final line search alpha, max atom move = 1 1.28018e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 90.28 Neigh | 0.078331 | 0.078331 | 0.078331 | 0.0 | 0.70 Comm | 0.1775 | 0.1775 | 0.1775 | 0.0 | 1.59 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.01 Other | | 0.8268 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 49753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49753 -486.38364 -486.38364 -19.116432 159.12637 -131.17543 -85.30023 -486.38364 0 49800 -486.38367 -486.38367 -0.89708254 -0.81974377 -0.98276974 -0.88873411 -486.38367 0 49900 -486.38367 -486.38367 -0.64803423 -1.2953146 0.53517616 -1.1839643 -486.38367 0 50000 -486.38367 -486.38367 -0.10158264 -0.14892205 0.062810051 -0.21863594 -486.38367 0 50100 -486.38367 -486.38367 -0.02527716 -0.029163811 -0.057113664 0.010445996 -486.38367 0 50200 -486.38367 -486.38367 0.00021972034 0.00014538067 0.00016572345 0.0003480569 -486.38367 0 50300 -486.38367 -486.38367 -2.4133122e-07 -2.9153098e-07 -2.4670236e-07 -1.8576033e-07 -486.38367 0 50313 -486.38367 -486.38367 -2.3006201e-07 -1.623092e-07 -3.0071499e-07 -2.2716184e-07 -486.38367 0 Loop time of 10.978 on 1 procs for 560 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.383644435 -486.38366794 -486.38366794 Force two-norm initial, final = 0.178867 3.2742e-10 Force max component initial, final = 0.126425 2.38925e-10 Final line search alpha, max atom move = 1 2.38925e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8516 | 9.8516 | 9.8516 | 0.0 | 89.74 Neigh | 0.16129 | 0.16129 | 0.16129 | 0.0 | 1.47 Comm | 0.29121 | 0.29121 | 0.29121 | 0.0 | 2.65 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.6725 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50313 -486.39233 -486.39233 -18.119857 159.78184 -133.1799 -80.961509 -486.39233 0 50400 -486.39236 -486.39236 0.59461535 -1.466708 -0.74147612 3.9920302 -486.39236 0 50500 -486.39236 -486.39236 0.044809905 0.19078687 0.017774137 -0.074131293 -486.39236 0 50600 -486.39236 -486.39236 0.0018635264 0.004491447 -0.00011819323 0.0012173255 -486.39236 0 50700 -486.39236 -486.39236 1.3314614e-05 -0.00022758506 -0.00026429348 0.00053182239 -486.39236 0 50800 -486.39236 -486.39236 6.9145417e-08 5.5851468e-08 9.2717192e-08 5.8867592e-08 -486.39236 0 50813 -486.39236 -486.39236 3.3635466e-08 1.5893642e-08 -1.7027818e-08 1.0204057e-07 -486.39236 0 Loop time of 9.76896 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.392334746 -486.392356819 -486.392356819 Force two-norm initial, final = 0.178748 8.38922e-11 Force max component initial, final = 0.126944 8.10705e-11 Final line search alpha, max atom move = 1 8.10705e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7904 | 8.7904 | 8.7904 | 0.0 | 89.98 Neigh | 0.081105 | 0.081105 | 0.081105 | 0.0 | 0.83 Comm | 0.21684 | 0.21684 | 0.21684 | 0.0 | 2.22 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.01 Other | | 0.6793 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 50813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50813 -486.40051 -486.40051 -17.018222 160.14426 -135.05048 -76.148446 -486.40051 0 50900 -486.40053 -486.40053 0.5372343 1.0191667 -0.49129574 1.083832 -486.40053 0 51000 -486.40053 -486.40053 0.06544544 0.10317953 0.20828692 -0.11513013 -486.40053 0 51100 -486.40053 -486.40053 0.019850343 -0.00058123975 0.0030264816 0.057105786 -486.40053 0 51200 -486.40053 -486.40053 2.6380938e-05 0.00028232993 0.00015293071 -0.00035611782 -486.40053 0 51300 -486.40053 -486.40053 3.6296124e-06 5.8350236e-06 2.6175158e-06 2.4362978e-06 -486.40053 0 51350 -486.40053 -486.40053 -3.0164505e-09 -1.2491897e-09 -1.9593101e-09 -5.8408517e-09 -486.40053 0 Loop time of 10.5088 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 = -486.400509728 -486.400530265 -486.400530265 Force two-norm initial, final = 0.178346 9.40339e-12 Force max component initial, final = 0.127231 4.64047e-12 Final line search alpha, max atom move = 1 4.64047e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.342 | 9.342 | 9.342 | 0.0 | 88.90 Neigh | 0.13118 | 0.13118 | 0.13118 | 0.0 | 1.25 Comm | 0.27714 | 0.27714 | 0.27714 | 0.0 | 2.64 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.046014 | 0.046014 | 0.046014 | 0.0 | 0.44 Other | | 0.7122 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 51350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51350 -486.40812 -486.40812 -15.811285 160.20769 -136.78251 -70.859039 -486.40812 0 51400 -486.40814 -486.40814 3.0492262 5.0342976 2.6929103 1.4204708 -486.40814 0 51500 -486.40814 -486.40814 0.63288921 0.25312488 0.88694315 0.75859959 -486.40814 0 51600 -486.40814 -486.40814 0.18889554 0.7626991 0.086519395 -0.28253188 -486.40814 0 51700 -486.40814 -486.40814 0.059675937 -0.083457633 0.2679831 -0.0054976551 -486.40814 0 51800 -486.40814 -486.40814 0.012042177 -0.005437521 0.026718973 0.014845079 -486.40814 0 51900 -486.40814 -486.40814 2.7208564e-06 6.901356e-06 -4.7002726e-07 1.7312405e-06 -486.40814 0 52000 -486.40814 -486.40814 2.562724e-07 4.4082379e-07 1.3010038e-07 1.9789304e-07 -486.40814 0 52066 -486.40814 -486.40814 -2.1006771e-08 -7.3309488e-08 1.6354382e-08 -6.0652074e-09 -486.40814 0 Loop time of 13.9276 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.408117835 -486.408136761 -486.408136761 Force two-norm initial, final = 0.177676 6.02147e-11 Force max component initial, final = 0.12728 5.82378e-11 Final line search alpha, max atom move = 1 5.82378e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.602 | 12.602 | 12.602 | 0.0 | 90.48 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.80 Comm | 0.46209 | 0.46209 | 0.46209 | 0.0 | 3.32 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 0.7505 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 52066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52066 -486.41511 -486.41511 -14.499173 159.96681 -138.37149 -65.092836 -486.41511 0 52100 -486.41512 -486.41512 1.5378237 1.6778704 0.65058541 2.2850153 -486.41512 0 52200 -486.41512 -486.41512 -0.42587305 -0.35877909 -0.5830592 -0.33578085 -486.41512 0 52235 -486.41512 -486.41512 0.085997874 -0.02048035 0.20254078 0.075933193 -486.41512 0 Loop time of 3.38071 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.41510751 -486.415124783 -486.415124783 Force two-norm initial, final = 0.176757 0.000177086 Force max component initial, final = 0.127087 0.000160919 Final line search alpha, max atom move = 1 0.000160919 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0489 | 3.0489 | 3.0489 | 0.0 | 90.18 Neigh | 0.051203 | 0.051203 | 0.051203 | 0.0 | 1.51 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 3.45 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.01 Other | | 0.1634 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 52235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52235 -486.42144 -486.42144 -37.491645 129.22324 -141.3403 -100.35787 -486.42144 0 52300 -486.42146 -486.42146 0.2264069 5.0227562 1.4415658 -5.7851013 -486.42146 0 52400 -486.42146 -486.42146 -0.091566957 0.041614107 -0.32553727 0.0092222875 -486.42146 0 52500 -486.42146 -486.42146 0.0050920563 0.00080144393 0.002980647 0.011494078 -486.42146 0 52600 -486.42146 -486.42146 4.3923572e-05 0.0022136931 -0.0032168399 0.0011349175 -486.42146 0 52700 -486.42146 -486.42146 -1.2609766e-08 4.7414246e-08 9.3879522e-08 -1.7912307e-07 -486.42146 0 52764 -486.42146 -486.42146 3.3660952e-08 4.0228967e-08 3.659579e-08 2.4158101e-08 -486.42146 0 Loop time of 10.3408 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.421439224 -486.421460723 -486.421460723 Force two-norm initial, final = 0.172741 5.0827e-11 Force max component initial, final = 0.112289 3.19576e-11 Final line search alpha, max atom move = 1 3.19576e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2042 | 9.2042 | 9.2042 | 0.0 | 89.01 Neigh | 0.13225 | 0.13225 | 0.13225 | 0.0 | 1.28 Comm | 0.22286 | 0.22286 | 0.22286 | 0.0 | 2.16 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.7801 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 52764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52764 -486.42711 -486.42711 -11.861602 158.39138 -141.21934 -52.756849 -486.42711 0 52800 -486.42713 -486.42713 -0.23405662 -1.0342062 0.47363565 -0.14159931 -486.42713 0 52900 -486.42713 -486.42713 0.25936302 0.7943932 -0.01139738 -0.0049067574 -486.42713 0 53000 -486.42713 -486.42713 0.04806853 -0.03114212 -0.039822209 0.21516992 -486.42713 0 53100 -486.42713 -486.42713 0.017737968 0.0041710444 0.00074886191 0.048293997 -486.42713 0 53145 -486.42713 -486.42713 6.8521356e-05 0.0043959597 -0.0046218545 0.00043145892 -486.42713 0 Loop time of 7.43376 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.427114205 -486.427128266 -486.427128266 Force two-norm initial, final = 0.174351 5.94746e-06 Force max component initial, final = 0.125832 3.67197e-06 Final line search alpha, max atom move = 1 3.67197e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6526 | 6.6526 | 6.6526 | 0.0 | 89.49 Neigh | 0.045239 | 0.045239 | 0.045239 | 0.0 | 0.61 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 2.67 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.29 Other | | 0.5159 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 53145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53145 -486.43201 -486.43201 -10.241145 157.21719 -142.36183 -45.578792 -486.43201 0 53200 -486.43203 -486.43203 -0.81837485 -1.792502 -2.1860931 1.5234706 -486.43203 0 53300 -486.43203 -486.43203 -0.28303869 -0.002371585 -0.48652014 -0.36022435 -486.43203 0 53400 -486.43203 -486.43203 -0.091152631 -0.035779683 0.13007208 -0.36775029 -486.43203 0 53500 -486.43203 -486.43203 0.40970731 0.44958604 0.39093928 0.38859662 -486.43203 0 53573 -486.43203 -486.43203 -0.00031997678 0.00090134231 -0.0046653928 0.0028041201 -486.43203 0 Loop time of 8.34923 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 = -486.432012704 -486.432025214 -486.432025214 Force two-norm initial, final = 0.172834 4.72379e-06 Force max component initial, final = 0.124899 3.70654e-06 Final line search alpha, max atom move = 1 3.70654e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5667 | 7.5667 | 7.5667 | 0.0 | 90.63 Neigh | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.26 Comm | 0.18975 | 0.18975 | 0.18975 | 0.0 | 2.27 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.01 Other | | 0.5698 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 53573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53573 -486.43609 -486.43609 -8.5205123 155.71711 -143.3413 -37.937346 -486.43609 0 53600 -486.4361 -486.4361 -2.7715171 -2.6216275 3.1343007 -8.8272244 -486.4361 0 53700 -486.4361 -486.4361 -0.099504971 -0.063958048 -0.26990829 0.035351424 -486.4361 0 53800 -486.4361 -486.4361 0.012412886 0.036493179 -0.0051085142 0.0058539924 -486.4361 0 53900 -486.4361 -486.4361 0.00087820341 -0.00036332747 0.0026497795 0.00034815821 -486.4361 0 54000 -486.4361 -486.4361 5.6809968e-08 -2.4933389e-08 -6.5972598e-08 2.6133589e-07 -486.4361 0 54100 -486.4361 -486.4361 -1.4390774e-08 -8.6306479e-09 -8.2126267e-09 -2.6329047e-08 -486.4361 0 54122 -486.4361 -486.4361 -2.9317004e-09 4.6268624e-09 -5.6885411e-09 -7.7334226e-09 -486.4361 0 Loop time of 10.6718 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 = -486.436091041 -486.436102129 -486.436102129 Force two-norm initial, final = 0.171179 1.91819e-11 Force max component initial, final = 0.123706 6.1437e-12 Final line search alpha, max atom move = 1 6.1437e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7422 | 9.7422 | 9.7422 | 0.0 | 91.29 Neigh | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.21 Comm | 0.28132 | 0.28132 | 0.28132 | 0.0 | 2.64 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.19 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.01 Other | | 0.6043 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 54122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54122 -486.4393 -486.4393 -6.7008222 153.90055 -144.15465 -29.848364 -486.4393 0 54200 -486.43931 -486.43931 -0.075395291 0.46527987 0.17330656 -0.8647723 -486.43931 0 54300 -486.43931 -486.43931 -0.1564181 0.6080962 -0.69175886 -0.38559162 -486.43931 0 54400 -486.43931 -486.43931 -0.02135276 0.027707273 0.02810974 -0.11987529 -486.43931 0 54500 -486.43931 -486.43931 0.00037702817 0.0020861076 0.00088280407 -0.0018378271 -486.43931 0 54600 -486.43931 -486.43931 -2.5849453e-06 0.000106878 0.00017553778 -0.00029017061 -486.43931 0 54700 -486.43931 -486.43931 -7.228659e-07 -5.0227601e-07 -1.3357412e-06 -3.3058046e-07 -486.43931 0 54750 -486.43931 -486.43931 -5.5904751e-09 -9.3803395e-09 6.9580212e-09 -1.4349107e-08 -486.43931 0 Loop time of 12.1776 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.439300856 -486.439310698 -486.439310698 Force two-norm initial, final = 0.169437 1.76868e-11 Force max component initial, final = 0.122263 1.13994e-11 Final line search alpha, max atom move = 1 1.13994e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 91.21 Neigh | 0.026204 | 0.026204 | 0.026204 | 0.0 | 0.22 Comm | 0.29924 | 0.29924 | 0.29924 | 0.0 | 2.46 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.01 Other | | 0.7437 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 54750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54750 -486.4416 -486.4416 -4.7858542 151.76575 -144.80869 -21.314624 -486.4416 0 54800 -486.4416 -486.4416 -0.30883625 -0.31366321 -0.72669838 0.11385285 -486.4416 0 54900 -486.4416 -486.4416 -0.44407531 -0.43950044 -0.63591039 -0.25681511 -486.4416 0 55000 -486.4416 -486.4416 -0.0015045033 -0.0090497673 0.0088266593 -0.004290402 -486.4416 0 55100 -486.4416 -486.4416 -5.0105502e-05 -2.6161878e-05 -3.9631092e-05 -8.4523536e-05 -486.4416 0 55200 -486.4416 -486.4416 2.0469425e-08 -4.8354101e-08 2.1749994e-08 8.8012381e-08 -486.4416 0 55241 -486.4416 -486.4416 -3.8801301e-09 -6.4442841e-10 -8.8400751e-09 -2.1558867e-09 -486.4416 0 Loop time of 9.57531 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 = -486.441595166 -486.44160399 -486.44160399 Force two-norm initial, final = 0.167658 8.24672e-12 Force max component initial, final = 0.120566 7.02316e-12 Final line search alpha, max atom move = 1 7.02316e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7117 | 8.7117 | 8.7117 | 0.0 | 90.98 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 0.06 Comm | 0.27236 | 0.27236 | 0.27236 | 0.0 | 2.84 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.01 Other | | 0.5842 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 55241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55241 -486.44293 -486.44293 -2.7785327 149.31292 -145.2967 -12.351826 -486.44293 0 55300 -486.44294 -486.44294 -0.13092448 -0.2568728 1.0098984 -1.145799 -486.44294 0 55400 -486.44294 -486.44294 -0.09094865 -0.072838819 -0.093978068 -0.10602906 -486.44294 0 55500 -486.44294 -486.44294 -0.0022699247 -0.014115213 -0.0010623111 0.0083677501 -486.44294 0 55600 -486.44294 -486.44294 1.7700435e-05 0.00010947484 0.00067181147 -0.00072818501 -486.44294 0 55700 -486.44294 -486.44294 1.529539e-07 1.5467303e-07 2.0218848e-07 1.020002e-07 -486.44294 0 55787 -486.44294 -486.44294 -2.252439e-08 -1.1418749e-08 -6.3617398e-08 7.4629769e-09 -486.44294 0 Loop time of 10.5941 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 = -486.442928628 -486.442936717 -486.442936717 Force two-norm initial, final = 0.165894 5.42645e-11 Force max component initial, final = 0.118617 5.0542e-11 Final line search alpha, max atom move = 1 5.0542e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6968 | 9.6968 | 9.6968 | 0.0 | 91.53 Neigh | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 0.03 Comm | 0.35012 | 0.35012 | 0.35012 | 0.0 | 3.30 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.01 Other | | 0.5429 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 55787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55787 -486.44326 -486.44326 -0.682592 146.54434 -145.61711 -2.9750025 -486.44326 0 55800 -486.44327 -486.44327 -0.12545137 -1.3515446 1.2301866 -0.25499614 -486.44327 0 55900 -486.44327 -486.44327 0.075875493 0.45430717 0.069685045 -0.29636574 -486.44327 0 56000 -486.44327 -486.44327 -0.025839682 -0.008745448 -0.044834055 -0.023939544 -486.44327 0 56083 -486.44327 -486.44327 0.00080250954 0.0016407146 0.00038999129 0.00037682271 -486.44327 0 Loop time of 5.76819 on 1 procs for 296 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 = -486.443257804 -486.443265496 -486.443265496 Force two-norm initial, final = 0.164204 1.38547e-06 Force max component initial, final = 0.116418 1.30334e-06 Final line search alpha, max atom move = 1 1.30334e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2627 | 5.2627 | 5.2627 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 2.18 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.3788 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56083 -486.44274 -486.44274 1.1152336 -147.92673 146.41989 4.8525442 -486.44274 0 56100 -486.44275 -486.44275 2.3763762 2.6415339 6.9838586 -2.496264 -486.44275 0 56200 -486.44275 -486.44275 0.14437422 0.32985549 0.12601899 -0.022751828 -486.44275 0 56300 -486.44275 -486.44275 0.0054292258 0.0049803261 0.014246991 -0.0029396402 -486.44275 0 56400 -486.44275 -486.44275 7.6511631e-05 0.00020003252 7.2435203e-05 -4.2932833e-05 -486.44275 0 56500 -486.44275 -486.44275 -6.7376811e-07 -9.7840407e-07 -1.5553688e-07 -8.873634e-07 -486.44275 0 56521 -486.44275 -486.44275 3.3879243e-08 3.0035038e-08 2.1163944e-08 5.0438747e-08 -486.44275 0 Loop time of 8.51224 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.442742315 -486.44275013 -486.44275013 Force two-norm initial, final = 0.165462 5.80235e-11 Force max component initial, final = 0.117516 4.00695e-11 Final line search alpha, max atom move = 1 4.00695e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7344 | 7.7344 | 7.7344 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25631 | 0.25631 | 0.25631 | 0.0 | 3.01 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.01 Other | | 0.5203 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56521 -486.44123 -486.44123 3.2037066 -150.69085 146.12686 14.175101 -486.44123 0 56600 -486.44124 -486.44124 0.30807089 -0.06372349 0.26636869 0.72156747 -486.44124 0 56700 -486.44124 -486.44124 0.013778225 0.0068560485 0.0081425713 0.026336055 -486.44124 0 56800 -486.44124 -486.44124 0.00058602089 0.0059086188 -0.0012889055 -0.0028616506 -486.44124 0 56900 -486.44124 -486.44124 1.0763493e-06 3.6966872e-05 3.3534463e-05 -6.7272287e-05 -486.44124 0 56901 -486.44124 -486.44124 3.7626134e-07 1.0025088e-07 4.3923417e-07 5.8929896e-07 -486.44124 0 Loop time of 7.36631 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.441229517 -486.441237803 -486.441237803 Force two-norm initial, final = 0.167237 2.88731e-08 Force max component initial, final = 0.119712 5.64943e-09 Final line search alpha, max atom move = 1 5.64943e-09 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7236 | 6.7236 | 6.7236 | 0.0 | 91.28 Neigh | 0.002866 | 0.002866 | 0.002866 | 0.0 | 0.04 Comm | 0.16912 | 0.16912 | 0.16912 | 0.0 | 2.30 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.021236 | 0.021236 | 0.021236 | 0.0 | 0.29 Other | | 0.4493 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 56901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56901 -486.43876 -486.43876 5.2047112 -153.13568 145.66385 23.085965 -486.43876 0 57000 -486.43877 -486.43877 -0.22010701 -0.23760847 -0.27151044 -0.15120212 -486.43877 0 57100 -486.43877 -486.43877 -0.0032932957 -0.0071146588 0.0042057821 -0.0069710105 -486.43877 0 57200 -486.43877 -486.43877 -0.0033755795 0.0045313587 0.012816772 -0.02747487 -486.43877 0 57300 -486.43877 -486.43877 4.3369483e-05 -2.8773e-06 0.00011545889 1.7526861e-05 -486.43877 0 57400 -486.43877 -486.43877 7.590555e-08 9.1146205e-08 2.249368e-08 1.1407677e-07 -486.43877 0 57469 -486.43877 -486.43877 -1.5649037e-09 -2.1349261e-09 -1.5375402e-09 -1.0222449e-09 -486.43877 0 Loop time of 11.0632 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.438763211 -486.438772294 -486.438772294 Force two-norm initial, final = 0.16907 5.58701e-12 Force max component initial, final = 0.121654 1.69614e-12 Final line search alpha, max atom move = 1 1.69614e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.009 | 10.009 | 10.009 | 0.0 | 90.47 Neigh | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.20 Comm | 0.22599 | 0.22599 | 0.22599 | 0.0 | 2.04 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.01 Other | | 0.8051 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 57469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57469 -486.43539 -486.43539 7.1135954 -155.26029 145.03184 31.569239 -486.43539 0 57500 -486.4354 -486.4354 2.0090499 2.4718192 1.8022548 1.7530758 -486.4354 0 57600 -486.4354 -486.4354 0.57060921 0.32248794 0.33173781 1.0576019 -486.4354 0 57700 -486.4354 -486.4354 0.095035182 0.078416361 0.22899164 -0.022302457 -486.4354 0 57800 -486.4354 -486.4354 0.10635917 0.20622933 0.19299477 -0.080146593 -486.4354 0 57895 -486.4354 -486.4354 -0.0013674527 0.0084365434 -0.0078889045 -0.0046499968 -486.4354 0 Loop time of 8.30431 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.435389088 -486.435399243 -486.435399243 Force two-norm initial, final = 0.170905 1.1181e-05 Force max component initial, final = 0.123342 6.70265e-06 Final line search alpha, max atom move = 1 6.70265e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5376 | 7.5376 | 7.5376 | 0.0 | 90.77 Neigh | 0.087332 | 0.087332 | 0.087332 | 0.0 | 1.05 Comm | 0.17768 | 0.17768 | 0.17768 | 0.0 | 2.14 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.01 Other | | 0.5006 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 57895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57895 -486.43115 -486.43115 8.9256333 -157.05483 144.22484 39.606892 -486.43115 0 57900 -486.43116 -486.43116 -18.280541 -4.3538594 -10.778752 -39.709011 -486.43116 0 58000 -486.43117 -486.43117 1.2094483 0.32530264 2.6040216 0.69902076 -486.43117 0 58100 -486.43117 -486.43117 0.43948735 0.73078818 0.60879847 -0.021124598 -486.43117 0 58200 -486.43117 -486.43117 0.02568561 0.12984428 0.033343776 -0.086131226 -486.43117 0 58300 -486.43117 -486.43117 0.00017825815 0.0015077653 -0.0034650839 0.002492093 -486.43117 0 58400 -486.43117 -486.43117 1.9170573e-06 3.5825722e-06 5.3192786e-07 1.6366718e-06 -486.43117 0 58500 -486.43117 -486.43117 -5.1007053e-08 -4.338657e-09 -4.2200161e-08 -1.0648234e-07 -486.43117 0 58600 -486.43117 -486.43117 -6.4185144e-10 5.7350224e-09 -2.575895e-09 -5.0846817e-09 -486.43117 0 58658 -486.43117 -486.43117 2.263116e-10 -1.4349538e-09 3.8176199e-10 1.7321266e-09 -486.43117 0 Loop time of 14.8519 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.431154436 -486.431165881 -486.431165881 Force two-norm initial, final = 0.172678 3.31539e-12 Force max component initial, final = 0.124769 1.37604e-12 Final line search alpha, max atom move = 1 1.37604e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.637 | 13.637 | 13.637 | 0.0 | 91.82 Neigh | 0.0056708 | 0.0056708 | 0.0056708 | 0.0 | 0.04 Comm | 0.31096 | 0.31096 | 0.31096 | 0.0 | 2.09 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.01 Other | | 0.8964 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 58658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58658 -486.42611 -486.42611 10.642079 -158.54454 143.26908 47.201703 -486.42611 0 58700 -486.42612 -486.42612 -2.1299612 -1.6528652 -4.1486551 -0.58836336 -486.42612 0 58800 -486.42612 -486.42612 -0.15568671 -0.6248179 -0.11202312 0.26978089 -486.42612 0 58900 -486.42612 -486.42612 -0.037676749 -0.095717364 -0.309741 0.29242812 -486.42612 0 59000 -486.42612 -486.42612 -0.032913972 0.16348863 -0.00496004 -0.25727051 -486.42612 0 59100 -486.42612 -486.42612 0.00026184536 -2.1890804e-05 -7.5538127e-05 0.00088296501 -486.42612 0 59200 -486.42612 -486.42612 3.4111399e-06 -1.2273526e-05 2.1867166e-05 6.3977973e-07 -486.42612 0 59274 -486.42612 -486.42612 1.8633919e-07 1.520579e-07 2.4982915e-07 1.5713052e-07 -486.42612 0 Loop time of 11.993 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.426107871 -486.426120779 -486.426120779 Force two-norm initial, final = 0.174371 2.75072e-10 Force max component initial, final = 0.125953 1.98462e-10 Final line search alpha, max atom move = 1 1.98462e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 89.16 Neigh | 0.089994 | 0.089994 | 0.089994 | 0.0 | 0.75 Comm | 0.3237 | 0.3237 | 0.3237 | 0.0 | 2.70 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.8846 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 59274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59274 -486.4203 -486.4203 12.256436 -159.70487 142.14366 54.330524 -486.4203 0 59300 -486.42031 -486.42031 2.0986869 3.6250153 0.49641863 2.1746267 -486.42031 0 59400 -486.42031 -486.42031 -0.29619206 -1.5524516 1.0580708 -0.3941954 -486.42031 0 59500 -486.42031 -486.42031 -0.042712201 -0.27328841 0.17384879 -0.028696983 -486.42031 0 59600 -486.42031 -486.42031 -0.0258894 0.16714042 -0.1113996 -0.13340902 -486.42031 0 59700 -486.42031 -486.42031 0.00041417291 0.0031560171 -0.0014635768 -0.00044992161 -486.42031 0 59800 -486.42031 -486.42031 1.1580604e-06 6.2003494e-07 2.355597e-06 4.9854938e-07 -486.42031 0 59900 -486.42031 -486.42031 -2.7751464e-08 -1.4966842e-07 9.6106756e-08 -2.9692728e-08 -486.42031 0 59989 -486.42031 -486.42031 -5.0325055e-09 -8.6214414e-09 -1.0125083e-08 3.6490083e-09 -486.42031 0 Loop time of 13.9325 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.420299101 -486.420313588 -486.420313588 Force two-norm initial, final = 0.175914 1.203e-11 Force max component initial, final = 0.126875 8.04331e-12 Final line search alpha, max atom move = 1 8.04331e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 90.18 Neigh | 0.011321 | 0.011321 | 0.011321 | 0.0 | 0.08 Comm | 0.37635 | 0.37635 | 0.37635 | 0.0 | 2.70 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.01 Other | | 0.9793 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 59989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59989 -486.41378 -486.41378 13.768175 -160.54622 140.85983 60.99092 -486.41378 0 60000 -486.41379 -486.41379 -4.42602 -0.74176649 -8.2333567 -4.3029369 -486.41379 0 60100 -486.41379 -486.41379 -0.51903649 0.44935189 -0.26989074 -1.7365706 -486.41379 0 60200 -486.41379 -486.41379 -0.097349049 -0.38501386 -0.072966279 0.16593299 -486.41379 0 60300 -486.41379 -486.41379 -0.046880365 0.023795329 -0.026426175 -0.13801025 -486.41379 0 60400 -486.41379 -486.41379 -0.0002872255 -0.016258585 0.038627161 -0.023230253 -486.41379 0 60500 -486.41379 -486.41379 -5.6771787e-06 4.9213973e-06 -1.5111382e-05 -6.8415511e-06 -486.41379 0 60600 -486.41379 -486.41379 -2.7157351e-08 1.6613818e-07 -3.1295139e-07 6.5341159e-08 -486.41379 0 60700 -486.41379 -486.41379 2.6874702e-08 -2.2651745e-09 -2.2558006e-09 8.5145082e-08 -486.41379 0 60777 -486.41379 -486.41379 2.4051003e-09 1.127046e-11 -1.7940153e-08 2.5144183e-08 -486.41379 0 Loop time of 15.2475 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.413778657 -486.413794794 -486.413794794 Force two-norm initial, final = 0.177279 2.49192e-11 Force max component initial, final = 0.127544 1.99754e-11 Final line search alpha, max atom move = 1 1.99754e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 91.83 Neigh | 0.0056632 | 0.0056632 | 0.0056632 | 0.0 | 0.04 Comm | 0.30845 | 0.30845 | 0.30845 | 0.0 | 2.02 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.038373 | 0.038373 | 0.038373 | 0.0 | 0.25 Other | | 0.8924 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 60777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60777 -486.4066 -486.4066 15.175851 -161.0715 139.42129 67.177755 -486.4066 0 60800 -486.40661 -486.40661 -0.45054936 5.2548012 -0.14168699 -6.4647623 -486.40661 0 60900 -486.40662 -486.40662 0.17233204 0.12126966 0.23525672 0.16046974 -486.40662 0 61000 -486.40662 -486.40662 0.11276645 0.17029662 0.10041304 0.067589697 -486.40662 0 61100 -486.40662 -486.40662 0.0036332538 0.0038612055 0.004606043 0.0024325129 -486.40662 0 61200 -486.40662 -486.40662 -3.6302195e-09 -5.2268928e-09 -1.1947824e-09 -4.4689832e-09 -486.40662 0 61271 -486.40662 -486.40662 -2.5546066e-08 -2.9067881e-08 -2.6626176e-08 -2.0944141e-08 -486.40662 0 Loop time of 9.60899 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.406597668 -486.406615483 -486.406615483 Force two-norm initial, final = 0.178435 5.35756e-11 Force max component initial, final = 0.127963 2.30946e-11 Final line search alpha, max atom move = 1 2.30946e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7966 | 8.7966 | 8.7966 | 0.0 | 91.55 Neigh | 0.031789 | 0.031789 | 0.031789 | 0.0 | 0.33 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 2.29 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.5595 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 61271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61271 -486.39881 -486.39881 16.478464 -161.28447 137.83209 72.887778 -486.39881 0 61300 -486.39883 -486.39883 -0.60374298 -0.32675584 -1.7725848 0.28811169 -486.39883 0 61400 -486.39883 -486.39883 0.014743753 -0.01837893 0.010353044 0.052257144 -486.39883 0 61500 -486.39883 -486.39883 -0.013289244 -0.040730066 -0.017575476 0.018437811 -486.39883 0 61600 -486.39883 -486.39883 -0.0012693284 -0.0007356537 -0.0016343849 -0.0014379465 -486.39883 0 61700 -486.39883 -486.39883 -3.4059589e-09 -5.2196462e-09 -7.9447801e-10 -4.2037524e-09 -486.39883 0 61800 -486.39883 -486.39883 9.0011536e-09 -1.7370199e-08 1.9781782e-09 4.2395482e-08 -486.39883 0 61829 -486.39883 -486.39883 -3.7964127e-09 -5.440371e-09 3.6318823e-09 -9.5807493e-09 -486.39883 0 Loop time of 10.9152 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.39880763 -486.398827109 -486.398827109 Force two-norm initial, final = 0.179355 1.73073e-11 Force max component initial, final = 0.128133 7.61137e-12 Final line search alpha, max atom move = 1 7.61137e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9862 | 9.9862 | 9.9862 | 0.0 | 91.49 Neigh | 0.075201 | 0.075201 | 0.075201 | 0.0 | 0.69 Comm | 0.24546 | 0.24546 | 0.24546 | 0.0 | 2.25 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.01 Other | | 0.6069 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 61829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61829 -486.39046 -486.39046 17.67544 -161.18974 136.09653 78.119534 -486.39046 0 61900 -486.39048 -486.39048 0.72545158 2.0467622 0.066719966 0.062872527 -486.39048 0 62000 -486.39049 -486.39049 0.79708712 0.61908539 -0.49161062 2.2637866 -486.39049 0 62100 -486.39049 -486.39049 0.11975169 0.10381148 0.016416337 0.23902726 -486.39049 0 62200 -486.39049 -486.39049 0.02068838 0.044808455 0.050691241 -0.033434557 -486.39049 0 62300 -486.39049 -486.39049 0.0028499744 0.00080514623 -0.0023424625 0.010087239 -486.39049 0 62400 -486.39049 -486.39049 7.2557898e-05 -0.00029932634 -0.00037468164 0.00089168168 -486.39049 0 62500 -486.39049 -486.39049 4.6373924e-05 -0.00018233526 0.00016217371 0.00015928333 -486.39049 0 62552 -486.39049 -486.39049 1.9324689e-07 9.205092e-07 8.2225141e-07 -1.1630199e-06 -486.39049 0 Loop time of 14.0788 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.390460187 -486.390485332 -486.390485332 Force two-norm initial, final = 0.180016 2.91756e-09 Force max component initial, final = 0.128059 9.23964e-10 Final line search alpha, max atom move = 1 9.23964e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.842 | 12.842 | 12.842 | 0.0 | 91.21 Neigh | 0.048087 | 0.048087 | 0.048087 | 0.0 | 0.34 Comm | 0.29568 | 0.29568 | 0.29568 | 0.0 | 2.10 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.01 Other | | 0.8912 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 62552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62552 -486.38165 -486.38165 18.616135 -160.75696 134.05383 82.551535 -486.38165 0 62600 -486.38167 -486.38167 0.4665646 0.23133293 0.28453504 0.88382581 -486.38167 0 62700 -486.38167 -486.38167 0.10886157 0.12490388 0.042934926 0.15874589 -486.38167 0 62790 -486.38167 -486.38167 0.00055306508 0.00087259854 0.00038986122 0.00039673547 -486.38167 0 Loop time of 4.71077 on 1 procs for 238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.381647516 -486.381670077 -486.381670077 Force two-norm initial, final = 0.180208 1.18633e-06 Force max component initial, final = 0.127717 6.93309e-07 Final line search alpha, max atom move = 1 6.93309e-07 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0784 | 4.0784 | 4.0784 | 0.0 | 86.58 Neigh | 0.073709 | 0.073709 | 0.073709 | 0.0 | 1.56 Comm | 0.1754 | 0.1754 | 0.1754 | 0.0 | 3.72 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Other | | 0.3826 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62790 -486.37238 -486.37238 19.603071 -160.06445 132.04247 86.831194 -486.37238 0 62800 -486.3724 -486.3724 1.8151004 0.59466856 7.3299616 -2.4793289 -486.3724 0 62900 -486.3724 -486.3724 1.0263818 -0.35297023 3.1924514 0.23966424 -486.3724 0 63000 -486.3724 -486.3724 0.031130842 -0.10110995 0.12269369 0.07180879 -486.3724 0 63100 -486.3724 -486.3724 0.004021036 0.0060979836 -0.0014368208 0.0074019451 -486.3724 0 63200 -486.3724 -486.3724 -6.7428167e-05 -0.00035613964 -0.0003416957 0.00049555084 -486.3724 0 63300 -486.3724 -486.3724 1.2094934e-07 9.9925975e-08 -3.3376577e-09 2.6625969e-07 -486.3724 0 63340 -486.3724 -486.3724 2.1994022e-08 1.6699099e-08 1.5243974e-08 3.4038995e-08 -486.3724 0 Loop time of 10.7373 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.372376111 -486.372400093 -486.372400093 Force two-norm initial, final = 0.1803 4.27127e-11 Force max component initial, final = 0.127168 2.7043e-11 Final line search alpha, max atom move = 1 2.7043e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7115 | 9.7115 | 9.7115 | 0.0 | 90.45 Neigh | 0.030488 | 0.030488 | 0.030488 | 0.0 | 0.28 Comm | 0.25743 | 0.25743 | 0.25743 | 0.0 | 2.40 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.01 Other | | 0.7364 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 63340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63340 -486.3627 -486.3627 20.483909 -159.08399 129.89829 90.637428 -486.3627 0 63400 -486.36273 -486.36273 1.5598683 -0.32118196 3.5153141 1.4854728 -486.36273 0 63500 -486.36273 -486.36273 0.032474411 -0.0094801949 0.057940115 0.048963314 -486.36273 0 63600 -486.36273 -486.36273 0.00097400385 0.00074142431 0.0011708541 0.0010097332 -486.36273 0 63700 -486.36273 -486.36273 1.2362074e-05 1.203408e-05 1.1658879e-05 1.3393264e-05 -486.36273 0 63800 -486.36273 -486.36273 7.973393e-09 4.2345527e-08 -3.7043507e-08 1.8618159e-08 -486.36273 0 63900 -486.36273 -486.36273 6.6979922e-09 4.0259318e-09 2.2222406e-08 -6.1543613e-09 -486.36273 0 63928 -486.36273 -486.36273 7.553155e-09 1.8234222e-08 -5.4318401e-09 9.8570832e-09 -486.36273 0 Loop time of 11.4526 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.362700994 -486.362726263 -486.362726263 Force two-norm initial, final = 0.18009 1.85479e-11 Force max component initial, final = 0.126391 1.4488e-11 Final line search alpha, max atom move = 1 1.4488e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 91.22 Neigh | 0.068443 | 0.068443 | 0.068443 | 0.0 | 0.60 Comm | 0.22383 | 0.22383 | 0.22383 | 0.0 | 1.95 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.7117 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63928 -486.35268 -486.35268 13.09349 -166.34118 113.19988 92.421765 -486.35268 0 64000 -486.3527 -486.3527 -1.0391711 0.36015907 -0.83885723 -2.6388153 -486.3527 0 64100 -486.3527 -486.3527 -0.082803876 0.12126324 -0.24723865 -0.12243622 -486.3527 0 64200 -486.3527 -486.3527 -0.064543423 -0.08092758 -0.15628795 0.043585257 -486.3527 0 64300 -486.3527 -486.3527 -6.1871597e-06 -7.3307765e-05 5.765498e-05 -2.9086938e-06 -486.3527 0 64400 -486.3527 -486.3527 -8.2292003e-08 7.2321437e-07 -7.2591831e-07 -2.4417207e-07 -486.3527 0 64500 -486.3527 -486.3527 -1.214379e-08 -7.07417e-08 -1.0820825e-10 3.4418537e-08 -486.3527 0 64507 -486.3527 -486.3527 -3.1657883e-08 -5.2273546e-08 -2.1238656e-08 -2.1461447e-08 -486.3527 0 Loop time of 11.3513 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 = -486.352677139 -486.352702742 -486.352702742 Force two-norm initial, final = 0.177734 5.00072e-11 Force max component initial, final = 0.132158 4.15343e-11 Final line search alpha, max atom move = 1 4.15343e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.295 | 10.295 | 10.295 | 0.0 | 90.69 Neigh | 0.074069 | 0.074069 | 0.074069 | 0.0 | 0.65 Comm | 0.30482 | 0.30482 | 0.30482 | 0.0 | 2.69 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Other | | 0.6761 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64507 -486.34236 -486.34236 21.847037 -156.35095 125.0523 96.839763 -486.34236 0 64600 -486.34239 -486.34239 0.66935907 0.28963759 -4.2799066 5.9983462 -486.34239 0 64700 -486.34239 -486.34239 -0.14911749 -0.081539511 -0.4345357 0.068722735 -486.34239 0 64800 -486.34239 -486.34239 -0.15700506 -0.13698503 -0.23945951 -0.094570652 -486.34239 0 64900 -486.34239 -486.34239 5.7838757e-05 -0.00016619589 0.00017280147 0.00016691069 -486.34239 0 65000 -486.34239 -486.34239 1.222185e-07 -6.7437305e-08 2.545328e-07 1.7956001e-07 -486.34239 0 65086 -486.34239 -486.34239 2.0011526e-07 1.8835209e-07 2.6085582e-07 1.5113786e-07 -486.34239 0 Loop time of 11.3525 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 = -486.342363644 -486.342390998 -486.342390998 Force two-norm initial, final = 0.178683 2.85237e-10 Force max component initial, final = 0.124222 2.07244e-10 Final line search alpha, max atom move = 1 2.07244e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.302 | 10.302 | 10.302 | 0.0 | 90.75 Neigh | 0.07861 | 0.07861 | 0.07861 | 0.0 | 0.69 Comm | 0.17869 | 0.17869 | 0.17869 | 0.0 | 1.57 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.01 Other | | 0.7917 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65086 -486.3318 -486.3318 22.419252 -154.5448 122.54091 99.261643 -486.3318 0 65100 -486.33182 -486.33182 -6.9854693 0.38619555 -6.4879564 -14.854647 -486.33182 0 65200 -486.33182 -486.33182 -0.80758079 1.1386818 -1.3864274 -2.1749968 -486.33182 0 65300 -486.33182 -486.33182 -0.098539732 -0.16963639 -0.86589034 0.73990754 -486.33182 0 65400 -486.33182 -486.33182 0.60886291 0.41374488 0.47447427 0.93836959 -486.33182 0 65500 -486.33182 -486.33182 0.0016855525 0.011119736 -0.0030329905 -0.003030088 -486.33182 0 65600 -486.33182 -486.33182 3.2400563e-05 3.8197933e-05 -3.5070243e-05 9.4074e-05 -486.33182 0 65700 -486.33182 -486.33182 3.1531065e-07 2.8066216e-07 4.5062878e-07 2.1464101e-07 -486.33182 0 65788 -486.33182 -486.33182 7.6344528e-09 4.5362665e-09 1.7204092e-08 1.1629994e-09 -486.33182 0 Loop time of 13.5761 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.331796095 -486.331824229 -486.331824229 Force two-norm initial, final = 0.177525 1.68838e-11 Force max component initial, final = 0.122788 1.36684e-11 Final line search alpha, max atom move = 1 1.36684e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.369 | 12.369 | 12.369 | 0.0 | 91.11 Neigh | 0.11629 | 0.11629 | 0.11629 | 0.0 | 0.86 Comm | 0.34303 | 0.34303 | 0.34303 | 0.0 | 2.53 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.7455 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65788 -486.32102 -486.32102 22.891752 -152.47973 119.91806 101.23693 -486.32102 0 65800 -486.32105 -486.32105 12.057525 28.391194 34.905401 -27.124021 -486.32105 0 65900 -486.32105 -486.32105 1.3546564 1.3156257 1.1460522 1.6022912 -486.32105 0 66000 -486.32105 -486.32105 -0.03004358 0.098147222 -0.77740006 0.5891221 -486.32105 0 66100 -486.32105 -486.32105 0.25595348 0.15221012 0.23282007 0.38283023 -486.32105 0 66200 -486.32105 -486.32105 -0.041979916 -0.055106579 -0.021248346 -0.049584823 -486.32105 0 66300 -486.32105 -486.32105 0.00017672111 0.00017946274 0.00014776534 0.00020293525 -486.32105 0 66400 -486.32105 -486.32105 -4.3953853e-07 -7.405003e-07 -1.0455978e-06 4.6748253e-07 -486.32105 0 66447 -486.32105 -486.32105 9.9354395e-09 -1.7588532e-07 -6.1360979e-08 2.6705262e-07 -486.32105 0 Loop time of 12.796 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.321021481 -486.321050206 -486.321050206 Force two-norm initial, final = 0.176046 2.61855e-10 Force max component initial, final = 0.121149 2.12177e-10 Final line search alpha, max atom move = 1 2.12177e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.534 | 11.534 | 11.534 | 0.0 | 90.14 Neigh | 0.064387 | 0.064387 | 0.064387 | 0.0 | 0.50 Comm | 0.48216 | 0.48216 | 0.48216 | 0.0 | 3.77 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.01 Other | | 0.714 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 66447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66447 -486.3101 -486.3101 15.052352 -158.71053 102.65818 101.2094 -486.3101 0 66500 -486.31013 -486.31013 4.1534018 -7.6168236 5.0980632 14.978966 -486.31013 0 66600 -486.31013 -486.31013 0.1936009 0.26605595 0.19584833 0.11889841 -486.31013 0 66700 -486.31013 -486.31013 0.018452928 0.1014918 0.0028984205 -0.049031433 -486.31013 0 66791 -486.31013 -486.31013 -0.011717577 -0.011408788 -0.01398987 -0.0097540722 -486.31013 0 Loop time of 6.83102 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.310101726 -486.310130065 -486.310130065 Force two-norm initial, final = 0.172589 2.17302e-05 Force max component initial, final = 0.126101 1.11151e-05 Final line search alpha, max atom move = 1 1.11151e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0218 | 6.0218 | 6.0218 | 0.0 | 88.15 Neigh | 0.1247 | 0.1247 | 0.1247 | 0.0 | 1.83 Comm | 0.22935 | 0.22935 | 0.22935 | 0.0 | 3.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.01 Other | | 0.4543 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66791 -486.29907 -486.29907 23.444967 -147.68815 114.16097 103.86208 -486.29907 0 66800 -486.29909 -486.29909 7.2824132 12.483856 6.0396592 3.3237244 -486.29909 0 66900 -486.2991 -486.2991 -0.82371266 -1.6273428 -1.2189312 0.37513602 -486.2991 0 67000 -486.2991 -486.2991 0.01886551 0.08479715 -0.052514558 0.024313938 -486.2991 0 67100 -486.2991 -486.2991 0.020704419 0.012485806 0.040237818 0.0093896344 -486.2991 0 67145 -486.2991 -486.2991 -2.2720582e-05 -0.00061969893 0.00031498392 0.00023655326 -486.2991 0 Loop time of 6.97671 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.29907081 -486.299100106 -486.299100106 Force two-norm initial, final = 0.172081 6.07397e-06 Force max component initial, final = 0.117344 1.24297e-06 Final line search alpha, max atom move = 1 1.24297e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1851 | 6.1851 | 6.1851 | 0.0 | 88.65 Neigh | 0.13693 | 0.13693 | 0.13693 | 0.0 | 1.96 Comm | 0.28292 | 0.28292 | 0.28292 | 0.0 | 4.06 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.01 Other | | 0.3708 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 67145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67145 -486.28799 -486.28799 39.865305 -134.1219 121.55606 132.16175 -486.28799 0 67200 -486.28802 -486.28802 -4.5885358 -6.9128511 -9.8050156 2.9522591 -486.28802 0 67300 -486.28802 -486.28802 -0.18997718 0.70302514 -1.5876016 0.31464491 -486.28802 0 67400 -486.28802 -486.28802 0.077000365 -0.1958279 0.34996276 0.076866232 -486.28802 0 67500 -486.28802 -486.28802 0.3673342 0.40048047 0.35823902 0.34328311 -486.28802 0 67600 -486.28802 -486.28802 0.00011423349 0.00061949794 0.0026599043 -0.0029367017 -486.28802 0 67700 -486.28802 -486.28802 6.2514623e-06 0.00011415036 -0.00014234238 4.6946407e-05 -486.28802 0 67800 -486.28802 -486.28802 8.0747523e-09 6.3480095e-08 3.5546232e-07 -3.9471816e-07 -486.28802 0 67900 -486.28802 -486.28802 2.8958745e-08 4.1848393e-08 3.8964225e-08 6.0636173e-09 -486.28802 0 67989 -486.28802 -486.28802 -1.8590753e-09 -7.7140723e-10 -7.0464798e-09 2.240661e-09 -486.28802 0 Loop time of 16.4157 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 = -486.28798603 -486.28802129 -486.28802129 Force two-norm initial, final = 0.180466 1.48801e-11 Force max component initial, final = 0.106567 5.59868e-12 Final line search alpha, max atom move = 1 5.59868e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.76 | 14.76 | 14.76 | 0.0 | 89.91 Neigh | 0.09587 | 0.09587 | 0.09587 | 0.0 | 0.58 Comm | 0.4816 | 0.4816 | 0.4816 | 0.0 | 2.93 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.01 Other | | 1.076 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67989 -486.27692 -486.27692 31.628839 -128.32424 117.1429 106.06785 -486.27692 0 68000 -486.27695 -486.27695 -2.0556002 -2.7809785 -4.0569501 0.67112815 -486.27695 0 68100 -486.27695 -486.27695 -0.152934 0.58244819 -0.77516123 -0.26608895 -486.27695 0 68200 -486.27695 -486.27695 0.074397989 0.31080895 0.0074865603 -0.095101546 -486.27695 0 68300 -486.27695 -486.27695 0.004813547 0.017898753 -0.090195442 0.08673733 -486.27695 0 68400 -486.27695 -486.27695 -0.014706279 -0.0097950735 -0.019379613 -0.014944151 -486.27695 0 68500 -486.27695 -486.27695 -3.7801497e-06 -0.0001412837 5.6752503e-05 7.319075e-05 -486.27695 0 68564 -486.27695 -486.27695 -4.4856802e-07 3.159228e-06 -3.3918005e-06 -1.1131315e-06 -486.27695 0 Loop time of 11.2101 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.276924196 -486.276953709 -486.276953709 Force two-norm initial, final = 0.164326 4.22603e-09 Force max component initial, final = 0.101962 2.69495e-09 Final line search alpha, max atom move = 1 2.69495e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.173 | 10.173 | 10.173 | 0.0 | 90.75 Neigh | 0.047924 | 0.047924 | 0.047924 | 0.0 | 0.43 Comm | 0.4106 | 0.4106 | 0.4106 | 0.0 | 3.66 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.19 Other | | 0.557 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68564 -486.26588 -486.26588 15.283204 -142.6141 90.311819 98.151888 -486.26588 0 68600 -486.26591 -486.26591 2.3334161 2.0783221 2.0732491 2.8486772 -486.26591 0 68700 -486.26591 -486.26591 -0.3486044 -0.35671361 -1.0255036 0.33640397 -486.26591 0 68800 -486.26591 -486.26591 0.037420849 0.13219285 0.082541777 -0.10247208 -486.26591 0 68861 -486.26591 -486.26591 -0.019878137 0.0049878078 -0.076664906 0.012042688 -486.26591 0 Loop time of 5.87923 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.265884478 -486.265913251 -486.265913251 Force two-norm initial, final = 0.157679 8.46044e-05 Force max component initial, final = 0.113319 6.09153e-05 Final line search alpha, max atom move = 1 6.09153e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2415 | 5.2415 | 5.2415 | 0.0 | 89.15 Neigh | 0.098634 | 0.098634 | 0.098634 | 0.0 | 1.68 Comm | 0.082189 | 0.082189 | 0.082189 | 0.0 | 1.40 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.01 Other | | 0.4561 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68861 -486.25492 -486.25492 23.236344 -135.37659 101.39135 103.69427 -486.25492 0 68900 -486.25495 -486.25495 -0.70052003 -0.65263407 0.29333529 -1.7422613 -486.25495 0 69000 -486.25495 -486.25495 0.009931729 0.012581701 0.0086289955 0.0085844907 -486.25495 0 69027 -486.25495 -486.25495 0.021241798 0.024815052 0.029657496 0.0092528453 -486.25495 0 Loop time of 3.30044 on 1 procs for 166 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 = -486.254920097 -486.254948181 -486.254948181 Force two-norm initial, final = 0.160168 3.85127e-05 Force max component initial, final = 0.107569 2.35651e-05 Final line search alpha, max atom move = 1 2.35651e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.957 | 2.957 | 2.957 | 0.0 | 89.59 Neigh | 0.052182 | 0.052182 | 0.052182 | 0.0 | 1.58 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 3.40 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.1786 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 69027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69027 -486.24406 -486.24406 31.218029 -118.13097 107.38974 104.39531 -486.24406 0 69100 -486.24409 -486.24409 1.7924979 -1.5384854 1.7922703 5.123709 -486.24409 0 69200 -486.24409 -486.24409 -0.046630851 0.021158796 -0.020656149 -0.1403952 -486.24409 0 69300 -486.24409 -486.24409 0.045059168 0.068181973 0.059646782 0.0073487482 -486.24409 0 69400 -486.24409 -486.24409 6.760041e-05 0.00039537318 -2.8902465e-05 -0.00016366949 -486.24409 0 69500 -486.24409 -486.24409 3.5563776e-07 5.918537e-08 5.0846288e-07 4.9926503e-07 -486.24409 0 69600 -486.24409 -486.24409 3.8431475e-08 4.2395747e-08 4.6627576e-08 2.6271103e-08 -486.24409 0 69669 -486.24409 -486.24409 1.1475604e-08 3.3009001e-08 -2.3045492e-08 2.4463303e-08 -486.24409 0 Loop time of 12.5115 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.244058251 -486.24408737 -486.24408737 Force two-norm initial, final = 0.15423 3.99716e-11 Force max component initial, final = 0.0938672 2.62308e-11 Final line search alpha, max atom move = 1 2.62308e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.303 | 11.303 | 11.303 | 0.0 | 90.34 Neigh | 0.051928 | 0.051928 | 0.051928 | 0.0 | 0.42 Comm | 0.36661 | 0.36661 | 0.36661 | 0.0 | 2.93 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.01 Other | | 0.7884 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 69669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69669 -486.23336 -486.23336 30.826904 -126.73379 103.83556 115.37893 -486.23336 0 69700 -486.23339 -486.23339 -5.2417188 -3.5939268 5.4803476 -17.611577 -486.23339 0 69800 -486.23339 -486.23339 -0.37525155 -0.27267556 -0.01581971 -0.83725938 -486.23339 0 69900 -486.23339 -486.23339 -0.0081509187 -0.0147175 0.0040549316 -0.013790188 -486.23339 0 70000 -486.23339 -486.23339 -0.0018664581 0.0014051966 -0.0041528438 -0.0028517272 -486.23339 0 70100 -486.23339 -486.23339 -3.4820278e-08 2.0583718e-07 -3.2339101e-07 1.3092998e-08 -486.23339 0 70200 -486.23339 -486.23339 -2.0037962e-08 -4.1682935e-08 -1.8470711e-08 3.9758603e-11 -486.23339 0 70300 -486.23339 -486.23339 1.2333676e-08 8.1739932e-09 2.9561106e-08 -7.3407194e-10 -486.23339 0 70381 -486.23339 -486.23339 -5.4672732e-09 -1.0812783e-08 -2.8045004e-09 -2.7845361e-09 -486.23339 0 Loop time of 14.6044 on 1 procs for 712 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 = -486.233358912 -486.23338821 -486.23338821 Force two-norm initial, final = 0.161744 9.52786e-12 Force max component initial, final = 0.100705 8.59262e-12 Final line search alpha, max atom move = 1 8.59262e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.068 | 13.068 | 13.068 | 0.0 | 89.48 Neigh | 0.16163 | 0.16163 | 0.16163 | 0.0 | 1.11 Comm | 0.52557 | 0.52557 | 0.52557 | 0.0 | 3.60 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 0.8474 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 70381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70381 -486.22283 -486.22283 30.495591 -106.38348 91.77645 106.09381 -486.22283 0 70400 -486.22285 -486.22285 3.3299674 29.921084 -13.651034 -6.2801478 -486.22285 0 70500 -486.22286 -486.22286 -0.30735273 0.18541222 -0.026086871 -1.0813835 -486.22286 0 70600 -486.22286 -486.22286 -0.27803389 0.33556076 -0.3118958 -0.85776662 -486.22286 0 70700 -486.22286 -486.22286 0.19130603 0.029620402 0.22096523 0.32333247 -486.22286 0 70800 -486.22286 -486.22286 -0.0043347649 0.0052720073 0.019926335 -0.038202637 -486.22286 0 70900 -486.22286 -486.22286 0.00041550489 0.0013047315 0.0016137415 -0.0016719583 -486.22286 0 71000 -486.22286 -486.22286 8.3418138e-05 0.00012857833 0.00010693152 1.4744571e-05 -486.22286 0 71100 -486.22286 -486.22286 1.3029046e-07 2.3792382e-07 3.3685751e-07 -1.8390994e-07 -486.22286 0 71200 -486.22286 -486.22286 -2.2391049e-08 -1.7257703e-08 -2.2763347e-10 -4.9687811e-08 -486.22286 0 71297 -486.22286 -486.22286 2.6242003e-09 1.5338914e-08 -3.3071197e-09 -4.1591931e-09 -486.22286 0 Loop time of 18.845 on 1 procs for 916 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 = -486.222830479 -486.222856935 -486.222856935 Force two-norm initial, final = 0.142618 1.31428e-11 Force max component initial, final = 0.0845359 1.21895e-11 Final line search alpha, max atom move = 1 1.21895e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.01 | 17.01 | 17.01 | 0.0 | 90.26 Neigh | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.62 Comm | 0.42962 | 0.42962 | 0.42962 | 0.0 | 2.28 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.01 Other | | 1.287 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 71297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71297 -486.21253 -486.21253 21.841729 -120.09263 87.724425 97.893394 -486.21253 0 71300 -486.21253 -486.21253 -17.164245 -28.289334 -64.118893 40.915493 -486.21253 0 71400 -486.21255 -486.21255 1.141494 1.2989813 1.1345182 0.99098233 -486.21255 0 71500 -486.21255 -486.21255 0.37408328 0.49774528 0.51302669 0.11147787 -486.21255 0 71600 -486.21255 -486.21255 0.83955904 1.5135406 0.99697374 0.0081627693 -486.21255 0 71700 -486.21255 -486.21255 -0.019169054 -0.019200726 -0.025005764 -0.013300672 -486.21255 0 71800 -486.21255 -486.21255 1.0252945e-05 -5.8984971e-05 -6.2143968e-05 0.00015188778 -486.21255 0 71900 -486.21255 -486.21255 3.2756581e-08 -1.0487361e-06 -1.0485436e-06 2.1955494e-06 -486.21255 0 72000 -486.21255 -486.21255 -5.6732444e-09 4.0163347e-09 -1.9187783e-08 -1.848285e-09 -486.21255 0 72068 -486.21255 -486.21255 4.1705264e-08 7.0108716e-08 8.3561918e-09 4.6650885e-08 -486.21255 0 Loop time of 15.7658 on 1 procs for 771 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 = -486.21252671 -486.212551076 -486.212551076 Force two-norm initial, final = 0.143989 6.80339e-11 Force max component initial, final = 0.0954313 5.57148e-11 Final line search alpha, max atom move = 1 5.57148e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.145 | 14.145 | 14.145 | 0.0 | 89.72 Neigh | 0.047527 | 0.047527 | 0.047527 | 0.0 | 0.30 Comm | 0.47573 | 0.47573 | 0.47573 | 0.0 | 3.02 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.14 Other | | 1.076 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 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 : 72068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72068 -486.20245 -486.20245 21.388452 -115.76424 84.211983 95.717618 -486.20245 0 72100 -486.20247 -486.20247 -5.369705 -7.933084 1.0443398 -9.2203709 -486.20247 0 72200 -486.20248 -486.20248 -0.051767763 0.0037809494 -0.0113068 -0.14777744 -486.20248 0 72300 -486.20248 -486.20248 -0.11699353 -0.14038693 -0.20010626 -0.01048741 -486.20248 0 72400 -486.20248 -486.20248 0.0027685564 -0.0075285888 0.00034105823 0.0154932 -486.20248 0 72500 -486.20248 -486.20248 -7.0126402e-08 -1.0874651e-07 -6.223159e-08 -3.940111e-08 -486.20248 0 72600 -486.20248 -486.20248 1.8010152e-08 3.8745636e-09 6.902369e-09 4.3253525e-08 -486.20248 0 72650 -486.20248 -486.20248 -2.3277781e-09 -4.2674581e-09 6.1028738e-10 -3.3261637e-09 -486.20248 0 Loop time of 11.9949 on 1 procs for 582 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 = -486.202452085 -486.202475236 -486.202475236 Force two-norm initial, final = 0.139316 5.77048e-12 Force max component initial, final = 0.0919929 3.39135e-12 Final line search alpha, max atom move = 1 3.39135e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.886 | 10.886 | 10.886 | 0.0 | 90.76 Neigh | 0.042388 | 0.042388 | 0.042388 | 0.0 | 0.35 Comm | 0.24143 | 0.24143 | 0.24143 | 0.0 | 2.01 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.01 Other | | 0.8231 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 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 : 72650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72650 -486.19264 -486.19264 12.697079 -115.10821 66.192171 87.007277 -486.19264 0 72700 -486.19266 -486.19266 -0.11029337 -2.320108 0.49970396 1.4895239 -486.19266 0 72800 -486.19266 -486.19266 -0.0074274387 -0.014140921 -0.0086012174 0.00045982249 -486.19266 0 72860 -486.19266 -486.19266 -0.026922191 -0.015529352 -0.037231499 -0.028005721 -486.19266 0 Loop time of 4.38244 on 1 procs for 210 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 = -486.192644332 -486.192664609 -486.192664609 Force two-norm initial, final = 0.128609 3.91202e-05 Force max component initial, final = 0.0914726 2.95861e-05 Final line search alpha, max atom move = 1 2.95861e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9549 | 3.9549 | 3.9549 | 0.0 | 90.24 Neigh | 0.067176 | 0.067176 | 0.067176 | 0.0 | 1.53 Comm | 0.13653 | 0.13653 | 0.13653 | 0.0 | 3.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.01 Other | | 0.2233 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43486 ave 43486 max 43486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43486 Ave neighs/atom = 374.879 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 : 72860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72860 -486.18313 -486.18313 20.200291 -106.68921 76.873343 90.416738 -486.18313 0 72900 -486.18315 -486.18315 -0.36556632 -1.5840404 0.19858729 0.28875413 -486.18315 0 73000 -486.18315 -486.18315 -0.12028272 -0.03477425 -0.055722188 -0.27035173 -486.18315 0 73100 -486.18315 -486.18315 -0.019722145 -0.012863781 0.043356847 -0.0896595 -486.18315 0 73200 -486.18315 -486.18315 -0.022259444 -0.00056957591 -0.0044473351 -0.061761421 -486.18315 0 73300 -486.18315 -486.18315 -1.9745595e-08 -1.3128122e-07 7.9304737e-08 -7.260304e-09 -486.18315 0 73377 -486.18315 -486.18315 -2.2108809e-08 -2.3135468e-08 -4.2968758e-08 -2.2220123e-10 -486.18315 0 Loop time of 10.6355 on 1 procs for 517 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 = -486.183131645 -486.183152102 -486.183152102 Force two-norm initial, final = 0.129195 4.86137e-11 Force max component initial, final = 0.084783 3.41456e-11 Final line search alpha, max atom move = 1 3.41456e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5718 | 9.5718 | 9.5718 | 0.0 | 90.00 Neigh | 0.1138 | 0.1138 | 0.1138 | 0.0 | 1.07 Comm | 0.28881 | 0.28881 | 0.28881 | 0.0 | 2.72 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.01 Other | | 0.6597 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43486 ave 43486 max 43486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43486 Ave neighs/atom = 374.879 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 : 73377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73377 -486.17394 -486.17394 11.416761 -104.02894 52.446274 85.832948 -486.17394 0 73400 -486.17396 -486.17396 1.8637619 -16.432432 12.737647 9.2860708 -486.17396 0 73500 -486.17396 -486.17396 0.34842762 -0.090990536 0.68183578 0.45443762 -486.17396 0 73600 -486.17396 -486.17396 0.15334051 0.0062284285 0.45027472 0.0035183933 -486.17396 0 73613 -486.17396 -486.17396 -0.15855632 -0.32392413 -0.042302372 -0.10944244 -486.17396 0 Loop time of 4.92055 on 1 procs for 236 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 = -486.173943485 -486.173961647 -486.173961647 Force two-norm initial, final = 0.117359 0.000296637 Force max component initial, final = 0.0826699 0.000257427 Final line search alpha, max atom move = 1 0.000257427 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4289 | 4.4289 | 4.4289 | 0.0 | 90.01 Neigh | 0.048111 | 0.048111 | 0.048111 | 0.0 | 0.98 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 3.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.01 Other | | 0.2877 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43486 ave 43486 max 43486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43486 Ave neighs/atom = 374.879 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 : 73613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73613 -486.16511 -486.16511 26.799525 -89.16179 71.65351 97.906854 -486.16511 0 73700 -486.16513 -486.16513 -1.8661197 1.8532275 -5.3493578 -2.1022288 -486.16513 0 73800 -486.16513 -486.16513 -0.21199954 -0.21463042 -0.38484406 -0.036524126 -486.16513 0 73900 -486.16513 -486.16513 0.19935562 0.34721739 0.24524721 0.0056022764 -486.16513 0 73983 -486.16513 -486.16513 -0.036974946 -0.0093198317 -0.018726443 -0.082878563 -486.16513 0 Loop time of 7.67055 on 1 procs for 370 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 = -486.1651094 -486.165129073 -486.165129073 Force two-norm initial, final = 0.121969 6.82197e-05 Force max component initial, final = 0.0778053 6.58618e-05 Final line search alpha, max atom move = 1 6.58618e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9138 | 6.9138 | 6.9138 | 0.0 | 90.13 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 1.55 Comm | 0.20317 | 0.20317 | 0.20317 | 0.0 | 2.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.021215 | 0.021215 | 0.021215 | 0.0 | 0.28 Other | | 0.4132 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 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 : 73983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73983 -486.15668 -486.15668 26.013746 -86.28163 70.138344 94.184524 -486.15668 0 74000 -486.1567 -486.1567 5.8106477 -6.3589444 13.497125 10.293763 -486.1567 0 74100 -486.1567 -486.1567 -0.36248815 -2.8926206 0.60716742 1.1979887 -486.1567 0 74200 -486.1567 -486.1567 0.033456558 -0.03899671 0.081113526 0.058252859 -486.1567 0 74300 -486.1567 -486.1567 0.0010033627 0.0023069112 0.00090540482 -0.00020222802 -486.1567 0 74400 -486.1567 -486.1567 7.7028937e-06 1.7779982e-05 2.6777194e-06 2.6509796e-06 -486.1567 0 74500 -486.1567 -486.1567 -1.1174866e-07 -1.5160228e-07 -1.3384829e-07 -4.979541e-08 -486.1567 0 74553 -486.1567 -486.1567 4.9381675e-09 6.3180632e-09 5.807364e-09 2.6890752e-09 -486.1567 0 Loop time of 11.7758 on 1 procs for 570 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 = -486.156682919 -486.156703368 -486.156703368 Force two-norm initial, final = 0.117913 1.17009e-11 Force max component initial, final = 0.0748483 5.02121e-12 Final line search alpha, max atom move = 1 5.02121e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 89.85 Neigh | 0.11554 | 0.11554 | 0.11554 | 0.0 | 0.98 Comm | 0.3361 | 0.3361 | 0.3361 | 0.0 | 2.85 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.01 Other | | 0.7421 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 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 : 74553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74553 -486.14871 -486.14871 16.868419 -87.265991 61.595449 76.275798 -486.14871 0 74600 -486.14872 -486.14872 6.6201945 7.6042505 7.6460882 4.6102448 -486.14872 0 74700 -486.14872 -486.14872 -0.2554877 -0.02196266 0.20617753 -0.95067798 -486.14872 0 74800 -486.14872 -486.14872 0.011524108 -0.014930627 0.033766071 0.015736881 -486.14872 0 74900 -486.14872 -486.14872 -0.0015010952 0.00040829351 -0.0053694079 0.00045782878 -486.14872 0 74919 -486.14872 -486.14872 -0.0011842013 -0.0031116265 -0.002478744 0.0020377665 -486.14872 0 Loop time of 7.58234 on 1 procs for 366 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 = -486.148705732 -486.14872018 -486.14872018 Force two-norm initial, final = 0.10638 3.57419e-06 Force max component initial, final = 0.0693515 2.47295e-06 Final line search alpha, max atom move = 1 2.47295e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8935 | 6.8935 | 6.8935 | 0.0 | 90.92 Neigh | 0.085753 | 0.085753 | 0.085753 | 0.0 | 1.13 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 1.71 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.01 Other | | 0.4724 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 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 : 74919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74919 -486.14115 -486.14115 7.8313561 -84.155557 36.917315 70.73231 -486.14115 0 75000 -486.14116 -486.14116 -0.21699237 -0.96720925 1.7850184 -1.4687863 -486.14116 0 75100 -486.14116 -486.14116 -0.0020567172 -0.0083204287 -0.0043190186 0.0064692956 -486.14116 0 75199 -486.14116 -486.14116 0.00030885903 0.00039549001 0.00023294352 0.00029814356 -486.14116 0 Loop time of 5.78014 on 1 procs for 280 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 = -486.141146351 -486.141158544 -486.141158544 Force two-norm initial, final = 0.0941692 5.98897e-07 Force max component initial, final = 0.0668802 3.14315e-07 Final line search alpha, max atom move = 1 3.14315e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1784 | 5.1784 | 5.1784 | 0.0 | 89.59 Neigh | 0.1095 | 0.1095 | 0.1095 | 0.0 | 1.89 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 3.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.3118 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75199 -486.13402 -486.13402 15.076661 -76.72305 53.791017 68.162015 -486.13402 0 75200 -486.13402 -486.13402 -15.943393 -16.760533 -2.7704891 -28.299156 -486.13402 0 75300 -486.13403 -486.13403 0.12150461 0.9485575 0.064417093 -0.64846077 -486.13403 0 75400 -486.13403 -486.13403 -0.16341219 -0.25004151 0.044480347 -0.28467541 -486.13403 0 75498 -486.13403 -486.13403 -0.0042560156 0.047793819 -0.038075516 -0.022486349 -486.13403 0 Loop time of 6.17766 on 1 procs for 299 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 = -486.134020563 -486.134032054 -486.134032054 Force two-norm initial, final = 0.0939611 6.87748e-05 Force max component initial, final = 0.0609737 3.79843e-05 Final line search alpha, max atom move = 1 3.79843e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5713 | 5.5713 | 5.5713 | 0.0 | 90.18 Neigh | 0.065718 | 0.065718 | 0.065718 | 0.0 | 1.06 Comm | 0.24699 | 0.24699 | 0.24699 | 0.0 | 4.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.01 Other | | 0.2929 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 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 : 75498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75498 -486.12735 -486.12735 14.134145 -71.270764 49.871835 63.801365 -486.12735 0 75500 -486.12735 -486.12735 9.2009565 17.532688 7.3917664 2.6784151 -486.12735 0 75600 -486.12736 -486.12736 0.37382401 0.43980737 0.51376128 0.16790336 -486.12736 0 75700 -486.12736 -486.12736 -0.0028410306 -0.021726159 0.023577789 -0.010374722 -486.12736 0 75800 -486.12736 -486.12736 -0.0054312951 -0.014160693 -0.0050901404 0.0029569477 -486.12736 0 75900 -486.12736 -486.12736 1.7047009e-05 1.237739e-05 1.8959805e-05 1.9803833e-05 -486.12736 0 76000 -486.12736 -486.12736 -1.1949041e-08 -3.9404409e-08 -2.0959539e-08 2.4516824e-08 -486.12736 0 76100 -486.12736 -486.12736 -7.8449493e-09 -5.3291247e-09 -6.0683141e-09 -1.2137409e-08 -486.12736 0 76185 -486.12736 -486.12736 4.988137e-09 -2.9951193e-09 4.2972812e-09 1.3662249e-08 -486.12736 0 Loop time of 14.0843 on 1 procs for 687 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 = -486.127348048 -486.127358084 -486.127358084 Force two-norm initial, final = 0.0875019 1.28737e-11 Force max component initial, final = 0.0566412 1.08577e-11 Final line search alpha, max atom move = 1 1.08577e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 90.17 Neigh | 0.008472 | 0.008472 | 0.008472 | 0.0 | 0.06 Comm | 0.35574 | 0.35574 | 0.35574 | 0.0 | 2.53 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.01 Other | | 1.019 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 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 : 76185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76185 -486.12115 -486.12115 13.16261 -65.83333 46.003737 59.317422 -486.12115 0 76200 -486.12115 -486.12115 -1.0376743 -1.811541 -0.93912166 -0.36236025 -486.12115 0 76300 -486.12115 -486.12115 0.46765108 0.72276841 -0.62878695 1.3089718 -486.12115 0 76400 -486.12115 -486.12115 -0.039592712 0.10414318 0.22651103 -0.44943235 -486.12115 0 76500 -486.12115 -486.12115 0.010200746 -0.0072022156 -0.016994304 0.054798756 -486.12115 0 76556 -486.12115 -486.12115 0.071643175 0.085925745 -0.01167038 0.14067416 -486.12115 0 Loop time of 7.71958 on 1 procs for 371 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 = -486.121145173 -486.121153867 -486.121153867 Force two-norm initial, final = 0.0810042 0.000131843 Force max component initial, final = 0.0523203 0.000111798 Final line search alpha, max atom move = 1 0.000111798 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0157 | 7.0157 | 7.0157 | 0.0 | 90.88 Neigh | 0.0084844 | 0.0084844 | 0.0084844 | 0.0 | 0.11 Comm | 0.10953 | 0.10953 | 0.10953 | 0.0 | 1.42 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01 Other | | 0.5848 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76556 -486.11545 -486.11545 20.279443 -51.291982 51.160829 60.969481 -486.11545 0 76600 -486.11546 -486.11546 0.69775174 3.5577238 -0.29684347 -1.1676251 -486.11546 0 76700 -486.11546 -486.11546 -0.086482075 -0.053672859 -0.12896034 -0.076813023 -486.11546 0 76800 -486.11546 -486.11546 -5.6216202e-05 -0.000513283 0.00090264518 -0.00055801078 -486.11546 0 76900 -486.11546 -486.11546 -1.3538175e-06 1.1215167e-05 -5.7132048e-06 -9.5634144e-06 -486.11546 0 76996 -486.11546 -486.11546 -4.8268289e-09 -5.5740447e-09 -3.6772938e-09 -5.2291481e-09 -486.11546 0 Loop time of 8.96082 on 1 procs for 440 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 = -486.115447869 -486.115456004 -486.115456004 Force two-norm initial, final = 0.0768158 1.11114e-11 Force max component initial, final = 0.0484551 4.43007e-12 Final line search alpha, max atom move = 1 4.43007e-12 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1297 | 8.1297 | 8.1297 | 0.0 | 90.72 Neigh | 0.043762 | 0.043762 | 0.043762 | 0.0 | 0.49 Comm | 0.17954 | 0.17954 | 0.17954 | 0.0 | 2.00 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.01 Other | | 0.6067 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76996 -486.11027 -486.11027 2.8154526 -67.786929 32.769002 43.464284 -486.11027 0 77000 -486.11027 -486.11027 -6.0259407 -4.0995899 -11.043903 -2.9343292 -486.11027 0 77100 -486.11027 -486.11027 -0.18580179 -0.42180672 -0.010204746 -0.1253939 -486.11027 0 77200 -486.11027 -486.11027 -3.4501699e-05 -0.00059261064 3.066635e-05 0.00045843919 -486.11027 0 77300 -486.11027 -486.11027 2.9073047e-07 -7.0699095e-07 1.1490244e-08 1.5676921e-06 -486.11027 0 77400 -486.11027 -486.11027 2.4196494e-08 -6.5204702e-09 5.3564918e-08 2.5545033e-08 -486.11027 0 77478 -486.11027 -486.11027 1.588372e-08 1.6825542e-08 1.9909663e-08 1.0915956e-08 -486.11027 0 Loop time of 9.90813 on 1 procs for 482 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 = -486.11026517 -486.110270711 -486.110270711 Force two-norm initial, final = 0.0703589 3.13696e-11 Force max component initial, final = 0.0538739 1.58231e-11 Final line search alpha, max atom move = 1 1.58231e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8658 | 8.8658 | 8.8658 | 0.0 | 89.48 Neigh | 0.024318 | 0.024318 | 0.024318 | 0.0 | 0.25 Comm | 0.30313 | 0.30313 | 0.30313 | 0.0 | 3.06 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.01 Other | | 0.7136 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 77478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77478 -486.10561 -486.10561 9.8371579 -49.181713 33.952257 44.740931 -486.10561 0 77500 -486.10561 -486.10561 -0.10555746 -3.0714415 0.6071946 2.1475745 -486.10561 0 77600 -486.10561 -486.10561 0.52546864 0.56365142 0.45028378 0.5624707 -486.10561 0 77700 -486.10561 -486.10561 0.055902884 0.089231478 -0.059078073 0.13755525 -486.10561 0 77800 -486.10561 -486.10561 0.021658055 -0.0085356876 0.03045933 0.043050521 -486.10561 0 77900 -486.10561 -486.10561 0.00018577582 0.00050067629 0.0023573373 -0.0023006862 -486.10561 0 78000 -486.10561 -486.10561 -1.9197887e-05 -1.1813721e-05 -1.7551994e-05 -2.8227945e-05 -486.10561 0 78081 -486.10561 -486.10561 6.1461142e-09 7.2462611e-09 4.9860114e-09 6.20607e-09 -486.10561 0 Loop time of 12.4453 on 1 procs for 603 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 = -486.105605101 -486.105610113 -486.105610113 Force two-norm initial, final = 0.060616 1.0464e-11 Force max component initial, final = 0.0390874 5.75913e-12 Final line search alpha, max atom move = 1 5.75913e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 89.01 Neigh | 0.059673 | 0.059673 | 0.059673 | 0.0 | 0.48 Comm | 0.34576 | 0.34576 | 0.34576 | 0.0 | 2.78 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.17 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.9401 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 78081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78081 -486.10147 -486.10147 8.7406645 -43.44436 29.96822 39.698134 -486.10147 0 78100 -486.10147 -486.10147 -0.18351734 1.6370081 -1.0944018 -1.0931583 -486.10147 0 78200 -486.10147 -486.10147 0.20024276 0.1492556 0.20970569 0.24176698 -486.10147 0 78300 -486.10147 -486.10147 0.10738018 0.13328808 0.21823794 -0.029385489 -486.10147 0 78400 -486.10147 -486.10147 0.0018518031 -0.069860012 0.005378263 0.070037158 -486.10147 0 78500 -486.10147 -486.10147 1.3686546e-05 -1.55934e-05 -1.1684944e-05 6.8337981e-05 -486.10147 0 78600 -486.10147 -486.10147 1.0429615e-07 1.4196238e-07 1.6487365e-07 6.0524268e-09 -486.10147 0 78697 -486.10147 -486.10147 2.2402565e-08 2.096418e-08 2.7136988e-08 1.9106528e-08 -486.10147 0 Loop time of 12.6168 on 1 procs for 616 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 = -486.101469876 -486.101473856 -486.101473856 Force two-norm initial, final = 0.0536412 3.32154e-11 Force max component initial, final = 0.0345278 2.15673e-11 Final line search alpha, max atom move = 1 2.15673e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.509 | 11.509 | 11.509 | 0.0 | 91.22 Neigh | 0.0085082 | 0.0085082 | 0.0085082 | 0.0 | 0.07 Comm | 0.33285 | 0.33285 | 0.33285 | 0.0 | 2.64 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.765 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 78697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78697 -486.09787 -486.09787 7.6218784 -37.660767 25.970387 34.556016 -486.09787 0 78700 -486.09787 -486.09787 -6.3687635 -8.4280917 -25.179678 14.501479 -486.09787 0 78800 -486.09787 -486.09787 -0.076254384 -0.30062497 -0.2800846 0.35194641 -486.09787 0 78900 -486.09787 -486.09787 0.1200156 0.15518892 0.2109563 -0.0060984294 -486.09787 0 79000 -486.09787 -486.09787 0.077729827 0.34915843 0.10940882 -0.22537777 -486.09787 0 79100 -486.09787 -486.09787 -0.03863358 0.00059602627 0.016697583 -0.13319435 -486.09787 0 79200 -486.09787 -486.09787 -0.00081177027 -0.0011189033 0.00023927066 -0.0015556782 -486.09787 0 79277 -486.09787 -486.09787 -2.8223943e-05 -5.4084593e-05 1.6827526e-05 -4.7414762e-05 -486.09787 0 Loop time of 11.9583 on 1 procs for 580 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 = -486.097868981 -486.097872039 -486.097872039 Force two-norm initial, final = 0.0465885 5.88897e-08 Force max component initial, final = 0.0299314 4.29852e-08 Final line search alpha, max atom move = 1 4.29852e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.791 | 10.791 | 10.791 | 0.0 | 90.24 Neigh | 0.0056672 | 0.0056672 | 0.0056672 | 0.0 | 0.05 Comm | 0.39072 | 0.39072 | 0.39072 | 0.0 | 3.27 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.01 Other | | 0.7697 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79277 -486.09481 -486.09481 6.4838568 -31.837606 21.960918 29.328258 -486.09481 0 79300 -486.09481 -486.09481 0.13327485 0.37076631 -0.14673561 0.17579385 -486.09481 0 79400 -486.09481 -486.09481 0.018587554 -0.051001576 0.09910773 0.007656509 -486.09481 0 79500 -486.09481 -486.09481 0.0040362015 0.0018123841 0.0052841107 0.0050121097 -486.09481 0 79600 -486.09481 -486.09481 3.1376965e-05 8.5503379e-05 -2.013331e-06 1.0640845e-05 -486.09481 0 79612 -486.09481 -486.09481 3.5399006e-05 2.5489927e-05 5.7585273e-05 2.3121818e-05 -486.09481 0 Loop time of 6.92933 on 1 procs for 335 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 = -486.09481112 -486.094813374 -486.094813374 Force two-norm initial, final = 0.0394703 5.44081e-08 Force max component initial, final = 0.0253035 4.57667e-08 Final line search alpha, max atom move = 1 4.57667e-08 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.274 | 6.274 | 6.274 | 0.0 | 90.54 Neigh | 0.027146 | 0.027146 | 0.027146 | 0.0 | 0.39 Comm | 0.24577 | 0.24577 | 0.24577 | 0.0 | 3.55 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.01 Other | | 0.3815 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79612 -486.09231 -486.09231 13.461799 -17.033058 27.143845 30.274608 -486.09231 0 79700 -486.09231 -486.09231 -0.048032672 0.062198906 -0.21933817 0.013041245 -486.09231 0 79800 -486.09231 -486.09231 -0.096340277 -0.063714258 -0.17263742 -0.052669153 -486.09231 0 79900 -486.09231 -486.09231 -0.0001281354 0.006784679 -0.0023445968 -0.0048244884 -486.09231 0 80000 -486.09231 -486.09231 -1.8014717e-10 6.1577382e-06 -1.5266266e-06 -4.631652e-06 -486.09231 0 80100 -486.09231 -486.09231 -5.1282792e-08 -8.5506129e-08 -2.994449e-08 -3.8397757e-08 -486.09231 0 80124 -486.09231 -486.09231 2.5149431e-09 4.8475423e-08 3.0432089e-09 -4.3973803e-08 -486.09231 0 Loop time of 10.4745 on 1 procs for 512 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 = -486.092306425 -486.09230858 -486.09230858 Force two-norm initial, final = 0.0358546 6.47985e-11 Force max component initial, final = 0.0240613 3.85274e-11 Final line search alpha, max atom move = 1 3.85274e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4473 | 9.4473 | 9.4473 | 0.0 | 90.19 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 0.22 Comm | 0.25796 | 0.25796 | 0.25796 | 0.0 | 2.46 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.01 Other | | 0.7446 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80124 -486.09038 -486.09038 4.0703573 -20.162212 13.789328 18.583956 -486.09038 0 80200 -486.09038 -486.09038 0.15657278 -0.038764716 0.27996096 0.22852211 -486.09038 0 80300 -486.09038 -486.09038 0.045656252 0.011872036 0.1145096 0.01058712 -486.09038 0 80400 -486.09038 -486.09038 0.0080796445 -0.0086017661 0.033669802 -0.00082910275 -486.09038 0 80409 -486.09038 -486.09038 -0.00084103625 -0.00053429149 -0.00059337379 -0.0013954435 -486.09038 0 Loop time of 5.77012 on 1 procs for 285 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 = -486.090376895 -486.090377915 -486.090377915 Force two-norm initial, final = 0.02504 2.58247e-06 Force max component initial, final = 0.0160244 1.10906e-06 Final line search alpha, max atom move = 1 1.10906e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2426 | 5.2426 | 5.2426 | 0.0 | 90.86 Neigh | 0.002728 | 0.002728 | 0.002728 | 0.0 | 0.05 Comm | 0.14154 | 0.14154 | 0.14154 | 0.0 | 2.45 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.01 Other | | 0.3825 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80409 -486.08901 -486.08901 2.8932932 -14.260219 9.7586318 13.181467 -486.08901 0 80500 -486.08901 -486.08901 0.35091235 0.29166173 0.49696057 0.26411475 -486.08901 0 80600 -486.08901 -486.08901 0.019884786 0.025082593 0.00090126412 0.033670501 -486.08901 0 80700 -486.08901 -486.08901 0.00024185197 -0.00065539877 0.00047900865 0.00090194603 -486.08901 0 80800 -486.08901 -486.08901 -2.225407e-07 -5.3109046e-05 6.103434e-05 -8.592916e-06 -486.08901 0 80900 -486.08901 -486.08901 -1.0888822e-08 -1.9836565e-09 -1.7462513e-08 -1.3220296e-08 -486.08901 0 80982 -486.08901 -486.08901 3.1772877e-09 1.1169568e-08 -2.7860042e-09 1.1482995e-09 -486.08901 0 Loop time of 11.0566 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.089007389 -486.089007999 -486.089007999 Force two-norm initial, final = 0.0178236 9.3482e-12 Force max component initial, final = 0.0113337 8.87738e-12 Final line search alpha, max atom move = 1 8.87738e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.092 | 10.092 | 10.092 | 0.0 | 91.27 Neigh | 0.002835 | 0.002835 | 0.002835 | 0.0 | 0.03 Comm | 0.32331 | 0.32331 | 0.32331 | 0.0 | 2.92 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.6373 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80982 -486.0882 -486.0882 1.7108911 -8.3432137 5.7254377 7.7504491 -486.0882 0 81000 -486.0882 -486.0882 -1.8028779 -4.0759059 -0.15307281 -1.179655 -486.0882 0 81100 -486.0882 -486.0882 -0.035214008 -0.19182709 0.086177461 7.6064498e-06 -486.0882 0 81200 -486.0882 -486.0882 -0.0040948229 -0.0049569905 -0.0070322883 -0.00029518981 -486.0882 0 81300 -486.0882 -486.0882 -0.0002013759 -2.5602226e-05 -0.00015928822 -0.00041923726 -486.0882 0 81400 -486.0882 -486.0882 1.6599081e-07 -3.497064e-07 5.1343492e-07 3.3424391e-07 -486.0882 0 81479 -486.0882 -486.0882 -2.5151539e-09 -2.3830548e-08 -2.8602802e-09 1.9145366e-08 -486.0882 0 Loop time of 9.58383 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088201747 -486.088202085 -486.088202085 Force two-norm initial, final = 0.0106574 3.07429e-11 Force max component initial, final = 0.00663101 1.89401e-11 Final line search alpha, max atom move = 1 1.89401e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7745 | 8.7745 | 8.7745 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23562 | 0.23562 | 0.23562 | 0.0 | 2.46 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.01 Other | | 0.5724 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81479 -486.08796 -486.08796 0.52365891 -2.4191338 1.6898989 2.3002116 -486.08796 0 81500 -486.08796 -486.08796 -0.021112716 0.10878547 -0.072118429 -0.10000519 -486.08796 0 81600 -486.08796 -486.08796 -0.020965297 -0.025707216 -0.028898346 -0.0082903287 -486.08796 0 81700 -486.08796 -486.08796 -5.1556813e-05 -1.7956096e-05 -0.00023861202 0.00010189768 -486.08796 0 81800 -486.08796 -486.08796 -0.00013543032 -8.8515936e-05 -0.00025468866 -6.3086373e-05 -486.08796 0 81885 -486.08796 -486.08796 -4.1269657e-08 -3.1194783e-07 1.0814782e-07 7.9991034e-08 -486.08796 0 Loop time of 7.84106 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.087961866 -486.087962074 -486.087962074 Force two-norm initial, final = 0.00397392 2.97118e-10 Force max component initial, final = 0.00192268 2.4793e-10 Final line search alpha, max atom move = 1 2.4793e-10 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0623 | 7.0623 | 7.0623 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19569 | 0.19569 | 0.19569 | 0.0 | 2.50 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.01 Other | | 0.582 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81885 -486.08829 -486.08829 -0.66454415 3.5062874 -2.3455058 -3.154414 -486.08829 0 81900 -486.08829 -486.08829 0.42903253 0.45858506 1.0642888 -0.23577627 -486.08829 0 82000 -486.08829 -486.08829 0.12437954 0.1531478 0.0012235282 0.21876729 -486.08829 0 82100 -486.08829 -486.08829 -0.0184519 0.026131322 -0.0075814484 -0.073905574 -486.08829 0 82200 -486.08829 -486.08829 -0.000534708 -0.0081357168 9.798135e-05 0.0064336115 -486.08829 0 82300 -486.08829 -486.08829 1.8403637e-05 1.8166825e-05 1.7928243e-05 1.9115842e-05 -486.08829 0 82304 -486.08829 -486.08829 1.6972601e-05 1.5773102e-05 1.6398225e-05 1.8746475e-05 -486.08829 0 Loop time of 8.11064 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088288301 -486.08828852 -486.08828852 Force two-norm initial, final = 0.0049852 2.74926e-08 Force max component initial, final = 0.00278673 1.48993e-08 Final line search alpha, max atom move = 1 1.48993e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3027 | 7.3027 | 7.3027 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27058 | 0.27058 | 0.27058 | 0.0 | 3.34 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.01 Other | | 0.5361 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82304 -486.08918 -486.08918 -1.8506844 9.426802 -6.3788769 -8.5999782 -486.08918 0 82400 -486.08918 -486.08918 0.17936405 -0.18027398 0.099642447 0.61872368 -486.08918 0 82500 -486.08918 -486.08918 -0.020289904 0.031773471 -0.01226987 -0.080373312 -486.08918 0 82600 -486.08918 -486.08918 -0.00034078397 -0.0015017974 -0.0026112209 0.0030906663 -486.08918 0 82700 -486.08918 -486.08918 -2.7291508e-06 -2.4643492e-06 -2.5356275e-06 -3.1874758e-06 -486.08918 0 82800 -486.08918 -486.08918 -4.3983184e-08 -4.0916099e-08 -1.3452011e-08 -7.7581441e-08 -486.08918 0 82900 -486.08918 -486.08918 -5.1291872e-09 7.8743744e-10 -3.7738598e-09 -1.2401139e-08 -486.08918 0 82995 -486.08918 -486.08918 9.8890401e-09 9.1625869e-09 1.5619645e-08 4.8848883e-09 -486.08918 0 Loop time of 13.3103 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.089180258 -486.089180632 -486.089180632 Force two-norm initial, final = 0.011859 1.58332e-11 Force max component initial, final = 0.00749223 1.24142e-11 Final line search alpha, max atom move = 1 1.24142e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21011 | 0.21011 | 0.21011 | 0.0 | 1.58 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.9547 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82995 -486.09064 -486.09064 -3.031797 15.336098 -10.408379 -14.02311 -486.09064 0 83000 -486.09064 -486.09064 -1.5464912 -1.523489 -2.0829605 -1.033024 -486.09064 0 83100 -486.09064 -486.09064 0.4099151 0.37309323 0.61272525 0.24392681 -486.09064 0 83147 -486.09064 -486.09064 0.085867342 0.15580879 0.081393343 0.020399897 -486.09064 0 Loop time of 2.94683 on 1 procs for 152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.090635598 -486.090636263 -486.090636263 Force two-norm initial, final = 0.0190364 0.000179296 Force max component initial, final = 0.0121888 0.000123833 Final line search alpha, max atom move = 1 0.000123833 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7269 | 2.7269 | 2.7269 | 0.0 | 92.54 Neigh | 0.002861 | 0.002861 | 0.002861 | 0.0 | 0.10 Comm | 0.073515 | 0.073515 | 0.073515 | 0.0 | 2.49 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Other | | 0.1432 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83147 -486.09265 -486.09265 -12.280348 12.415935 -23.592401 -25.664578 -486.09265 0 83200 -486.09266 -486.09266 -0.17247432 0.56895882 -1.6951685 0.60878669 -486.09266 0 83300 -486.09266 -486.09266 0.45787853 0.14922317 0.25915737 0.96525504 -486.09266 0 83400 -486.09266 -486.09266 0.15164716 0.39253372 0.32026199 -0.25785424 -486.09266 0 83500 -486.09266 -486.09266 0.085183335 -0.32554941 0.23826447 0.34283494 -486.09266 0 83600 -486.09266 -486.09266 -0.00014325777 -0.00025591623 8.3572158e-05 -0.00025742925 -486.09266 0 83700 -486.09266 -486.09266 3.4776481e-07 6.326455e-07 -1.0224021e-08 4.2087294e-07 -486.09266 0 83724 -486.09266 -486.09266 4.0486087e-09 3.2892043e-09 -3.2560018e-09 1.2112624e-08 -486.09266 0 Loop time of 11.1539 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.092654682 -486.092656322 -486.092656322 Force two-norm initial, final = 0.0301253 1.79725e-11 Force max component initial, final = 0.0203976 9.62683e-12 Final line search alpha, max atom move = 1 9.62683e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.106 | 10.106 | 10.106 | 0.0 | 90.61 Neigh | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.20 Comm | 0.26311 | 0.26311 | 0.26311 | 0.0 | 2.36 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.7608 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83724 -486.09525 -486.09525 -5.4602619 27.032843 -18.576634 -24.836994 -486.09525 0 83800 -486.09525 -486.09525 -0.37092991 -0.37220248 -0.31181537 -0.42877187 -486.09525 0 83900 -486.09525 -486.09525 -0.0070634362 0.061184453 -0.028994563 -0.053380198 -486.09525 0 84000 -486.09525 -486.09525 0.00053055674 0.00057638553 0.00037888429 0.0006364004 -486.09525 0 84100 -486.09525 -486.09525 -7.6554311e-07 -1.0155894e-05 1.1701337e-05 -3.8420728e-06 -486.09525 0 84200 -486.09525 -486.09525 -1.9323445e-08 -5.2841286e-08 -3.3985015e-09 -1.730547e-09 -486.09525 0 84226 -486.09525 -486.09525 -1.909191e-08 -2.8302328e-08 5.0517786e-09 -3.402518e-08 -486.09525 0 Loop time of 9.74679 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 = -486.095246965 -486.095248644 -486.095248644 Force two-norm initial, final = 0.0334859 3.82236e-11 Force max component initial, final = 0.0214849 2.70423e-11 Final line search alpha, max atom move = 1 2.70423e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.84 | 8.84 | 8.84 | 0.0 | 90.70 Neigh | 0.083135 | 0.083135 | 0.083135 | 0.0 | 0.85 Comm | 0.18735 | 0.18735 | 0.18735 | 0.0 | 1.92 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.01 Other | | 0.635 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84226 -486.09839 -486.09839 -6.6090965 32.871524 -22.585102 -30.113711 -486.09839 0 84300 -486.09839 -486.09839 0.35187407 0.43660854 0.25401805 0.36499561 -486.09839 0 84400 -486.09839 -486.09839 -0.1031704 0.056840317 -0.20525624 -0.16109527 -486.09839 0 84500 -486.09839 -486.09839 -0.0094642923 -0.02180897 0.0094470703 -0.016030978 -486.09839 0 84600 -486.09839 -486.09839 -2.0273455e-06 1.8460789e-05 -2.7642547e-05 3.0997208e-06 -486.09839 0 84700 -486.09839 -486.09839 6.3764467e-08 4.5194379e-08 1.062961e-07 3.9802922e-08 -486.09839 0 84800 -486.09839 -486.09839 8.3514818e-09 4.0792895e-09 8.1991356e-09 1.277602e-08 -486.09839 0 84834 -486.09839 -486.09839 -1.9633782e-09 -1.4080108e-08 -2.2413987e-09 1.0431372e-08 -486.09839 0 Loop time of 11.8523 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 = -486.098387872 -486.098390251 -486.098390251 Force two-norm initial, final = 0.0406327 1.43409e-11 Force max component initial, final = 0.0261253 1.11903e-11 Final line search alpha, max atom move = 1 1.11903e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 89.42 Neigh | 0.0085216 | 0.0085216 | 0.0085216 | 0.0 | 0.07 Comm | 0.2377 | 0.2377 | 0.2377 | 0.0 | 2.01 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.17 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.9855 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 84834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84834 -486.10207 -486.10207 -7.7407803 38.673739 -26.581973 -35.314107 -486.10207 0 84900 -486.10207 -486.10207 -0.30666333 -2.0881338 1.3538717 -0.18572787 -486.10207 0 85000 -486.10207 -486.10207 0.01725528 0.019686882 0.023636789 0.0084421684 -486.10207 0 85100 -486.10207 -486.10207 -0.0043196786 -0.0030903747 -0.0072362462 -0.0026324149 -486.10207 0 85200 -486.10207 -486.10207 -4.4617237e-05 -4.4453937e-05 -4.4512049e-05 -4.4885724e-05 -486.10207 0 85290 -486.10207 -486.10207 2.4176836e-08 4.136254e-08 1.2266386e-09 2.9941329e-08 -486.10207 0 Loop time of 8.87683 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.102070365 -486.102073567 -486.102073567 Force two-norm initial, final = 0.0477222 4.24692e-11 Force max component initial, final = 0.0307366 3.2873e-11 Final line search alpha, max atom move = 1 3.2873e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1259 | 8.1259 | 8.1259 | 0.0 | 91.54 Neigh | 0.0086799 | 0.0086799 | 0.0086799 | 0.0 | 0.10 Comm | 0.172 | 0.172 | 0.172 | 0.0 | 1.94 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.01 Other | | 0.5691 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85290 -486.10629 -486.10629 -8.8522678 44.433045 -30.565223 -40.424625 -486.10629 0 85300 -486.10629 -486.10629 0.92537273 4.311694 5.491952 -7.0275279 -486.10629 0 85400 -486.10629 -486.10629 0.0065975067 0.019083076 -0.0060120212 0.0067214657 -486.10629 0 85500 -486.10629 -486.10629 0.015711875 0.024406426 0.010833289 0.01189591 -486.10629 0 85600 -486.10629 -486.10629 0.00018958986 0.00080190192 -0.00060624336 0.00037311103 -486.10629 0 85657 -486.10629 -486.10629 3.4149555e-05 3.3857274e-05 3.4198252e-05 3.4393138e-05 -486.10629 0 Loop time of 7.13746 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 = -486.106285493 -486.106289635 -486.106289635 Force two-norm initial, final = 0.0547413 5.8249e-08 Force max component initial, final = 0.0353137 2.73345e-08 Final line search alpha, max atom move = 1 2.73345e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4182 | 6.4182 | 6.4182 | 0.0 | 89.92 Neigh | 0.049218 | 0.049218 | 0.049218 | 0.0 | 0.69 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 1.51 Output | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.29 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.01 Other | | 0.541 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85657 -486.11102 -486.11102 -9.9404676 50.142957 -34.532734 -45.431625 -486.11102 0 85700 -486.11103 -486.11103 0.039504683 1.4062344 -0.37328712 -0.91443324 -486.11103 0 85800 -486.11103 -486.11103 -0.16520576 -0.093579948 -0.37101927 -0.031018074 -486.11103 0 85900 -486.11103 -486.11103 -0.0066053125 -0.010699491 0.025579333 -0.03469578 -486.11103 0 86000 -486.11103 -486.11103 -0.0055186612 -0.0022087193 -0.0065885106 -0.0077587537 -486.11103 0 86100 -486.11103 -486.11103 8.4456811e-06 3.7206324e-05 5.0243161e-05 -6.2112442e-05 -486.11103 0 86142 -486.11103 -486.11103 -2.7843591e-07 -3.6496202e-07 -2.0720833e-07 -2.6313737e-07 -486.11103 0 Loop time of 9.35576 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.111022917 -486.111028106 -486.111028106 Force two-norm initial, final = 0.061678 4.05632e-10 Force max component initial, final = 0.0398516 2.9005e-10 Final line search alpha, max atom move = 1 2.9005e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4854 | 8.4854 | 8.4854 | 0.0 | 90.70 Neigh | 0.11053 | 0.11053 | 0.11053 | 0.0 | 1.18 Comm | 0.2389 | 0.2389 | 0.2389 | 0.0 | 2.55 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.01 Other | | 0.5197 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 86142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86142 -486.11629 -486.11629 -2.9504118 68.672624 -33.367308 -44.156551 -486.11629 0 86200 -486.1163 -486.1163 -1.0185787 -0.84391336 1.0280779 -3.2399006 -486.1163 0 86300 -486.1163 -486.1163 -0.77053791 -0.37813987 -1.0508532 -0.88262064 -486.1163 0 86400 -486.1163 -486.1163 -0.018104971 -0.012322296 -0.07759983 0.035607215 -486.1163 0 86500 -486.1163 -486.1163 -0.0043255408 0.037849973 0.010036034 -0.060862629 -486.1163 0 86600 -486.1163 -486.1163 -1.651745e-06 -1.5417607e-06 -4.7834728e-06 1.3699985e-06 -486.1163 0 86700 -486.1163 -486.1163 -1.175717e-08 -2.1825972e-07 6.4306029e-08 1.1868218e-07 -486.1163 0 86708 -486.1163 -486.1163 1.1994425e-07 1.8632899e-07 9.8220962e-08 7.528281e-08 -486.1163 0 Loop time of 10.9423 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.116291821 -486.116297548 -486.116297548 Force two-norm initial, final = 0.0713817 1.91108e-10 Force max component initial, final = 0.0545779 1.48082e-10 Final line search alpha, max atom move = 1 1.48082e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.041 | 10.041 | 10.041 | 0.0 | 91.76 Neigh | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.18 Comm | 0.23697 | 0.23697 | 0.23697 | 0.0 | 2.17 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.01 Other | | 0.6441 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 86708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86708 -486.12207 -486.12207 -20.32112 52.246969 -51.750972 -61.459358 -486.12207 0 86800 -486.12208 -486.12208 0.72574842 -0.81350124 -0.28022771 3.2709742 -486.12208 0 86900 -486.12208 -486.12208 -0.40854165 -0.68638631 -0.24950155 -0.28973708 -486.12208 0 87000 -486.12208 -486.12208 -0.043683095 0.065646526 0.053648135 -0.25034395 -486.12208 0 87100 -486.12208 -486.12208 0.002512532 4.4039904e-05 0.0024629302 0.0050306258 -486.12208 0 87200 -486.12208 -486.12208 2.2367987e-06 1.260548e-05 8.6080889e-06 -1.4503172e-05 -486.12208 0 87300 -486.12208 -486.12208 2.7005329e-10 -3.5190183e-08 2.2040198e-08 1.3960145e-08 -486.12208 0 87333 -486.12208 -486.12208 5.0112924e-08 1.682103e-08 1.0924709e-07 2.4270651e-08 -486.12208 0 Loop time of 12.1132 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 = -486.12206808 -486.122076426 -486.122076426 Force two-norm initial, final = 0.0777507 9.28047e-11 Force max component initial, final = 0.048845 8.68248e-11 Final line search alpha, max atom move = 1 8.68248e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 90.77 Neigh | 0.065403 | 0.065403 | 0.065403 | 0.0 | 0.54 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 1.97 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.01 Other | | 0.8125 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 87333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87333 -486.12834 -486.12834 -13.23552 66.694504 -46.523993 -59.87707 -486.12834 0 87400 -486.12835 -486.12835 2.7083282 0.81445589 3.9041063 3.4064224 -486.12835 0 87500 -486.12835 -486.12835 -0.27017326 -0.010820155 -0.73018671 -0.069512903 -486.12835 0 87600 -486.12835 -486.12835 0.0060445922 -0.094586107 0.19952562 -0.086805733 -486.12835 0 87700 -486.12835 -486.12835 -0.22680254 -0.25533884 -0.24812011 -0.17694868 -486.12835 0 87800 -486.12835 -486.12835 -0.00016047834 0.0013697859 -0.0020409923 0.00018977135 -486.12835 0 87900 -486.12835 -486.12835 -1.9500804e-07 -7.8286992e-06 1.4626225e-06 5.7810526e-06 -486.12835 0 88000 -486.12835 -486.12835 -9.5497733e-09 -1.7174461e-08 -1.4710018e-08 3.2351588e-09 -486.12835 0 88066 -486.12835 -486.12835 -3.7731338e-08 -3.2043461e-08 -7.2404828e-08 -8.745726e-09 -486.12835 0 Loop time of 14.1957 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 = -486.128342277 -486.128351181 -486.128351181 Force two-norm initial, final = 0.0819263 6.37776e-11 Force max component initial, final = 0.053005 5.75437e-11 Final line search alpha, max atom move = 1 5.75437e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.847 | 12.847 | 12.847 | 0.0 | 90.50 Neigh | 0.072645 | 0.072645 | 0.072645 | 0.0 | 0.51 Comm | 0.25538 | 0.25538 | 0.25538 | 0.0 | 1.80 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.01 Other | | 1.019 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 88066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88066 -486.13508 -486.13508 -14.199621 72.141037 -50.407036 -64.332864 -486.13508 0 88100 -486.13509 -486.13509 -1.1078626 -2.1092568 -0.79959409 -0.41473678 -486.13509 0 88200 -486.13509 -486.13509 0.029685735 0.025220892 0.24637143 -0.18253511 -486.13509 0 88300 -486.13509 -486.13509 -0.0045947108 -0.0012782514 -0.0051157711 -0.0073901099 -486.13509 0 88342 -486.13509 -486.13509 0.00071358163 0.0010279416 0.0004712319 0.00064157135 -486.13509 0 Loop time of 5.41428 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.135082458 -486.135092739 -486.135092739 Force two-norm initial, final = 0.0884186 1.49115e-06 Force max component initial, final = 0.0573332 8.16917e-07 Final line search alpha, max atom move = 1 8.16917e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.855 | 4.855 | 4.855 | 0.0 | 89.67 Neigh | 0.092002 | 0.092002 | 0.092002 | 0.0 | 1.70 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 2.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.01 Other | | 0.329 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88342 -486.14227 -486.14227 -15.124292 77.50519 -54.262414 -68.615652 -486.14227 0 88400 -486.14228 -486.14228 -1.4483644 0.53130795 -2.9248285 -1.9515726 -486.14228 0 88500 -486.14228 -486.14228 -0.72379692 -1.1379813 -1.0697548 0.036345299 -486.14228 0 88600 -486.14228 -486.14228 -0.25831037 -0.48575224 0.06657631 -0.35575519 -486.14228 0 88700 -486.14228 -486.14228 -0.09080938 -0.0086844216 -0.18819018 -0.075553534 -486.14228 0 88800 -486.14228 -486.14228 -0.0094452206 -0.011149619 -0.010348616 -0.0068374269 -486.14228 0 88900 -486.14228 -486.14228 -0.0094408978 -0.0092057954 -0.0095698721 -0.0095470258 -486.14228 0 88954 -486.14228 -486.14228 -0.017746809 -0.012047954 -0.028427438 -0.012765035 -486.14228 0 Loop time of 11.8142 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.142271897 -486.142283604 -486.142283604 Force two-norm initial, final = 0.0947714 2.81286e-05 Force max component initial, final = 0.0615958 2.25924e-05 Final line search alpha, max atom move = 1 2.25924e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.742 | 10.742 | 10.742 | 0.0 | 90.92 Neigh | 0.090168 | 0.090168 | 0.090168 | 0.0 | 0.76 Comm | 0.28189 | 0.28189 | 0.28189 | 0.0 | 2.39 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.01 Other | | 0.699 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88954 -486.1499 -486.1499 -7.8979268 84.884143 -37.42919 -71.148733 -486.1499 0 89000 -486.14991 -486.14991 2.2173524 4.8516482 -1.7501421 3.5505511 -486.14991 0 89100 -486.14991 -486.14991 -0.060226667 -0.064717793 -0.042689333 -0.073272875 -486.14991 0 89200 -486.14991 -486.14991 -0.0024042496 -0.0047464458 0.010292386 -0.012758689 -486.14991 0 89300 -486.14991 -486.14991 -0.0021258523 -0.0013628467 -0.003986817 -0.0010278934 -486.14991 0 89400 -486.14991 -486.14991 -3.9470902e-07 -9.923062e-08 -6.9327032e-07 -3.9162613e-07 -486.14991 0 89500 -486.14991 -486.14991 -8.2051573e-09 3.465125e-08 -2.718036e-08 -3.2086362e-08 -486.14991 0 89600 -486.14991 -486.14991 -4.0280965e-09 -1.7596475e-09 -1.0959917e-08 6.3527469e-10 -486.14991 0 89645 -486.14991 -486.14991 -2.4300242e-11 5.4321428e-10 -3.3453883e-09 2.7292733e-09 -486.14991 0 Loop time of 13.3837 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 = -486.149895372 -486.149907781 -486.149907781 Force two-norm initial, final = 0.0949322 4.43424e-12 Force max component initial, final = 0.0674595 2.65868e-12 Final line search alpha, max atom move = 1 2.65868e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 91.14 Neigh | 0.027563 | 0.027563 | 0.027563 | 0.0 | 0.21 Comm | 0.44783 | 0.44783 | 0.44783 | 0.0 | 3.35 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.16 Other | | 0.6878 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 89645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89645 -486.15795 -486.15795 -29.163816 74.246034 -71.812876 -89.924605 -486.15795 0 89700 -486.15796 -486.15796 4.3066738 3.4182095 4.7519326 4.7498794 -486.15796 0 89800 -486.15796 -486.15796 -0.012476857 0.45222023 0.72199514 -1.2116459 -486.15796 0 89900 -486.15796 -486.15796 0.12566556 0.32644449 0.26775536 -0.21720316 -486.15796 0 90000 -486.15796 -486.15796 0.016909823 0.022953537 -0.0002635079 0.02803944 -486.15796 0 90100 -486.15796 -486.15796 0.0089736054 0.0068418474 0.0097516176 0.010327351 -486.15796 0 90200 -486.15796 -486.15796 0.014252415 0.016756387 0.019463326 0.0065375316 -486.15796 0 90300 -486.15796 -486.15796 0.0011779911 0.00075071517 0.0015716943 0.0012115638 -486.15796 0 90400 -486.15796 -486.15796 -4.1780323e-07 1.0011428e-05 -1.0696059e-05 -5.6877806e-07 -486.15796 0 90454 -486.15796 -486.15796 2.1278529e-08 5.6296805e-09 4.3813899e-08 1.4392008e-08 -486.15796 0 Loop time of 15.6241 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.157946232 -486.157963372 -486.157963372 Force two-norm initial, final = 0.11102 3.89361e-11 Force max component initial, final = 0.0714649 3.482e-11 Final line search alpha, max atom move = 1 3.482e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.1 | 14.1 | 14.1 | 0.0 | 90.24 Neigh | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.17 Comm | 0.43612 | 0.43612 | 0.43612 | 0.0 | 2.79 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.01 Other | | 1.06 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90454 -486.16645 -486.16645 -18.025562 104.38828 -69.994434 -88.470535 -486.16645 0 90500 -486.16647 -486.16647 -2.2562106 -2.6667503 -2.2502095 -1.851672 -486.16647 0 90600 -486.16647 -486.16647 0.035352553 -0.0056206617 -0.053944983 0.1656233 -486.16647 0 90700 -486.16647 -486.16647 0.28666445 0.21573472 0.25754161 0.38671702 -486.16647 0 90800 -486.16647 -486.16647 0.016737459 0.038387394 0.026269597 -0.014444614 -486.16647 0 90874 -486.16647 -486.16647 -0.00010352657 0.0017958589 -0.0041217867 0.0020153481 -486.16647 0 Loop time of 8.21408 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.166454822 -486.166472907 -486.166472907 Force two-norm initial, final = 0.124067 7.01553e-06 Force max component initial, final = 0.0829582 3.27566e-06 Final line search alpha, max atom move = 1 3.27566e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2375 | 7.2375 | 7.2375 | 0.0 | 88.11 Neigh | 0.070067 | 0.070067 | 0.070067 | 0.0 | 0.85 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 2.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.01 Other | | 0.7402 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 90874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90874 -486.17533 -486.17533 -18.785343 97.589285 -69.71006 -84.235254 -486.17533 0 90900 -486.17535 -486.17535 -0.040277079 1.3414463 -0.08771902 -1.3745585 -486.17535 0 91000 -486.17535 -486.17535 -0.024164652 -0.028175852 0.12403666 -0.16835477 -486.17535 0 91100 -486.17535 -486.17535 -0.083012093 -0.10312441 -0.09525245 -0.050659424 -486.17535 0 91200 -486.17535 -486.17535 -0.0039998224 -0.023466096 -0.012627352 0.024093981 -486.17535 0 91233 -486.17535 -486.17535 0.0081477317 0.0087078642 0.00877288 0.006962451 -486.17535 0 Loop time of 7.02335 on 1 procs for 359 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 = -486.175332802 -486.17535053 -486.17535053 Force two-norm initial, final = 0.118716 1.22792e-05 Force max component initial, final = 0.0775541 6.97189e-06 Final line search alpha, max atom move = 1 6.97189e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2671 | 6.2671 | 6.2671 | 0.0 | 89.23 Neigh | 0.048054 | 0.048054 | 0.048054 | 0.0 | 0.68 Comm | 0.20094 | 0.20094 | 0.20094 | 0.0 | 2.86 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.01 Other | | 0.5064 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91233 -486.18456 -486.18456 -11.351774 104.56066 -52.7466 -85.86938 -486.18456 0 91300 -486.18457 -486.18457 -1.2161679 -6.0738658 2.8984289 -0.47306671 -486.18457 0 91400 -486.18457 -486.18457 -0.0008121844 0.3510799 -1.3723663 1.0188498 -486.18457 0 91500 -486.18457 -486.18457 -0.14688278 -0.16264061 -0.24712709 -0.030880622 -486.18457 0 91600 -486.18457 -486.18457 0.059148892 0.10370581 -0.0089935292 0.08273439 -486.18457 0 91640 -486.18457 -486.18457 -0.00037156803 -0.001725583 -0.0077611154 0.0083719943 -486.18457 0 Loop time of 7.89479 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.184556491 -486.184574807 -486.184574807 Force two-norm initial, final = 0.117769 1.00871e-05 Force max component initial, final = 0.0830934 6.65326e-06 Final line search alpha, max atom move = 1 6.65326e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1022 | 7.1022 | 7.1022 | 0.0 | 89.96 Neigh | 0.049257 | 0.049257 | 0.049257 | 0.0 | 0.62 Comm | 0.21285 | 0.21285 | 0.21285 | 0.0 | 2.70 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.01 Other | | 0.5295 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 91640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91640 -486.1941 -486.1941 -12.005975 110.95011 -62.782153 -84.185883 -486.1941 0 91700 -486.19411 -486.19411 -1.1293507 -0.7762246 2.7010538 -5.3128812 -486.19411 0 91800 -486.19412 -486.19412 -0.26425277 0.59122643 -0.43182603 -0.95215872 -486.19412 0 91900 -486.19412 -486.19412 -0.017339343 0.014228954 -0.12555048 0.059303494 -486.19412 0 92000 -486.19412 -486.19412 0.017290835 0.017988618 0.017925963 0.015957925 -486.19412 0 92051 -486.19412 -486.19412 0.00037557997 -0.0012909376 -0.0020983275 0.004516005 -486.19412 0 Loop time of 8.05193 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.194096102 -486.194115181 -486.194115181 Force two-norm initial, final = 0.123806 9.72896e-06 Force max component initial, final = 0.0881704 3.58886e-06 Final line search alpha, max atom move = 1 3.58886e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2402 | 7.2402 | 7.2402 | 0.0 | 89.92 Neigh | 0.078101 | 0.078101 | 0.078101 | 0.0 | 0.97 Comm | 0.25109 | 0.25109 | 0.25109 | 0.0 | 3.12 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.01 Other | | 0.4815 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 92051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92051 -486.20393 -486.20393 -20.762783 111.68975 -80.853544 -93.124557 -486.20393 0 92100 -486.20395 -486.20395 2.6483265 1.3192444 -4.2657964 10.891532 -486.20395 0 92200 -486.20395 -486.20395 -1.0667317 -1.4986057 -0.78059974 -0.92098956 -486.20395 0 92300 -486.20395 -486.20395 0.26621959 0.1331892 0.5674359 0.09803367 -486.20395 0 92400 -486.20395 -486.20395 -0.082756341 -0.14885881 -0.044181304 -0.055228906 -486.20395 0 92500 -486.20395 -486.20395 1.3419958e-06 -2.5016507e-05 -6.64303e-06 3.5685524e-05 -486.20395 0 92600 -486.20395 -486.20395 -3.2388954e-07 -1.3832655e-07 7.9674077e-07 -1.6300828e-06 -486.20395 0 92641 -486.20395 -486.20395 4.1352162e-09 5.3095643e-10 5.6526668e-09 6.2220255e-09 -486.20395 0 Loop time of 11.5073 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 = -486.203929473 -486.203951431 -486.203951431 Force two-norm initial, final = 0.134647 3.04964e-11 Force max component initial, final = 0.0887576 7.95819e-12 Final line search alpha, max atom move = 1 7.95819e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 91.38 Neigh | 0.046453 | 0.046453 | 0.046453 | 0.0 | 0.40 Comm | 0.26026 | 0.26026 | 0.26026 | 0.0 | 2.26 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.037856 | 0.037856 | 0.037856 | 0.0 | 0.33 Other | | 0.6471 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 92641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92641 -486.21402 -486.21402 -21.265227 116.11619 -84.385319 -95.526557 -486.21402 0 92700 -486.21404 -486.21404 2.6400319 0.49172704 7.0783221 0.35004641 -486.21404 0 92800 -486.21404 -486.21404 -0.17692232 -0.29677759 -0.25287674 0.01888737 -486.21404 0 92825 -486.21404 -486.21404 0.012128498 -0.00018721507 -0.011296295 0.047869005 -486.21404 0 Loop time of 3.60518 on 1 procs for 184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.214019584 -486.214042836 -486.214042836 Force two-norm initial, final = 0.139483 5.41787e-05 Force max component initial, final = 0.0922741 3.80406e-05 Final line search alpha, max atom move = 1 3.80406e-05 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2184 | 3.2184 | 3.2184 | 0.0 | 89.27 Neigh | 0.028843 | 0.028843 | 0.028843 | 0.0 | 0.80 Comm | 0.076595 | 0.076595 | 0.076595 | 0.0 | 2.12 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Other | | 0.2809 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 92825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92825 -486.22434 -486.22434 -29.866798 102.68503 -88.454347 -103.83108 -486.22434 0 92900 -486.22437 -486.22437 -0.36938664 -4.74527 3.7315638 -0.094453691 -486.22437 0 93000 -486.22437 -486.22437 -0.18367297 0.30472339 -0.90704852 0.051306242 -486.22437 0 93100 -486.22437 -486.22437 -0.24307458 -0.081011318 -0.21936254 -0.42884986 -486.22437 0 93200 -486.22437 -486.22437 -0.1178554 -0.029571711 -0.20920352 -0.11479096 -486.22437 0 93300 -486.22437 -486.22437 2.8599667e-05 -7.0950499e-05 -8.5164188e-05 0.00024191369 -486.22437 0 93400 -486.22437 -486.22437 -2.1257592e-08 -3.424399e-08 -2.2842006e-08 -6.6867792e-09 -486.22437 0 93500 -486.22437 -486.22437 -3.4192695e-08 -3.7483394e-08 -3.0685313e-08 -3.4409377e-08 -486.22437 0 93551 -486.22437 -486.22437 1.7868778e-09 6.3562492e-09 -2.9636115e-09 1.9679958e-09 -486.22437 0 Loop time of 14.1137 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.224341263 -486.224366629 -486.224366629 Force two-norm initial, final = 0.138362 6.64351e-12 Force max component initial, final = 0.0825105 5.05078e-12 Final line search alpha, max atom move = 1 5.05078e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.922 | 12.922 | 12.922 | 0.0 | 91.56 Neigh | 0.050989 | 0.050989 | 0.050989 | 0.0 | 0.36 Comm | 0.3127 | 0.3127 | 0.3127 | 0.0 | 2.22 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.01 Other | | 0.8261 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 93551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93551 -486.23488 -486.23488 -22.196728 124.25337 -91.307338 -99.536215 -486.23488 0 93600 -486.2349 -486.2349 4.5608387 8.088743 -1.1416312 6.7354044 -486.2349 0 93700 -486.2349 -486.2349 -0.020739507 0.035416364 0.0052227393 -0.10285763 -486.2349 0 93800 -486.2349 -486.2349 -0.00018192618 -0.00043172941 -0.00030048973 0.00018644059 -486.2349 0 93900 -486.2349 -486.2349 -2.9786341e-06 -2.615389e-05 8.1598952e-06 9.058093e-06 -486.2349 0 94000 -486.2349 -486.2349 5.0385652e-08 1.4576905e-07 1.5776223e-08 -1.0388314e-08 -486.2349 0 94100 -486.2349 -486.2349 4.521278e-09 -6.6313455e-09 -2.7017168e-09 2.2896896e-08 -486.2349 0 94169 -486.2349 -486.2349 3.868193e-09 9.353573e-09 -1.2063414e-09 3.4573474e-09 -486.2349 0 Loop time of 12.0123 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.234878078 -486.234903621 -486.234903621 Force two-norm initial, final = 0.148359 9.69146e-12 Force max component initial, final = 0.0987377 7.43236e-12 Final line search alpha, max atom move = 1 7.43236e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 90.25 Neigh | 0.049219 | 0.049219 | 0.049219 | 0.0 | 0.41 Comm | 0.33202 | 0.33202 | 0.33202 | 0.0 | 2.76 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 0.7881 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 94169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94169 -486.24558 -486.24558 -38.797479 125.61262 -113.11362 -128.89143 -486.24558 0 94200 -486.2456 -486.2456 0.95344758 -1.9823824 1.6288403 3.2138848 -486.2456 0 94300 -486.24561 -486.24561 0.10428059 0.095961573 0.096871896 0.12000831 -486.24561 0 94400 -486.24561 -486.24561 0.0047424317 0.023488125 0.0099169845 -0.019177814 -486.24561 0 94442 -486.24561 -486.24561 0.0023235135 0.0022314882 0.0029485431 0.0017905093 -486.24561 0 Loop time of 5.39063 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.245575054 -486.245607842 -486.245607842 Force two-norm initial, final = 0.171281 4.45144e-06 Force max component initial, final = 0.102422 2.34306e-06 Final line search alpha, max atom move = 1 2.34306e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.915 | 4.915 | 4.915 | 0.0 | 91.18 Neigh | 0.057785 | 0.057785 | 0.057785 | 0.0 | 1.07 Comm | 0.11713 | 0.11713 | 0.11713 | 0.0 | 2.17 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.01 Other | | 0.3 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 94442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94442 -486.25644 -486.25644 -31.014266 118.254 -107.41454 -103.88226 -486.25644 0 94500 -486.25646 -486.25646 -0.061414775 -0.12353423 0.91523605 -0.97594614 -486.25646 0 94600 -486.25646 -486.25646 0.33868253 0.83171351 0.025708519 0.15862555 -486.25646 0 94700 -486.25646 -486.25646 0.036261733 0.017171691 0.079265268 0.012348241 -486.25646 0 94745 -486.25646 -486.25646 0.0042259375 -0.015231296 0.030273684 -0.0023645762 -486.25646 0 Loop time of 5.93245 on 1 procs for 303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.256436342 -486.256464194 -486.256464194 Force two-norm initial, final = 0.154067 2.95623e-05 Force max component initial, final = 0.0939671 2.40566e-05 Final line search alpha, max atom move = 1 2.40566e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3105 | 5.3105 | 5.3105 | 0.0 | 89.52 Neigh | 0.048022 | 0.048022 | 0.048022 | 0.0 | 0.81 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 2.97 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.36 Other | | 0.3761 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 94745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94745 -486.26739 -486.26739 -19.005881 140.65992 -101.44569 -96.231875 -486.26739 0 94800 -486.26742 -486.26742 3.3355159 1.7576256 5.0962856 3.1526363 -486.26742 0 94900 -486.26742 -486.26742 -0.035530183 -0.1059643 -0.097501697 0.096875452 -486.26742 0 95000 -486.26742 -486.26742 -0.083081485 -0.029571579 -0.077587239 -0.14208564 -486.26742 0 95100 -486.26742 -486.26742 0.004499052 0.0045979231 0.0046332499 0.0042659831 -486.26742 0 95185 -486.26742 -486.26742 3.1640946e-08 -7.6055825e-07 8.2905938e-07 2.6421702e-08 -486.26742 0 Loop time of 8.56582 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.267393487 -486.267420656 -486.267420656 Force two-norm initial, final = 0.160053 1.95566e-09 Force max component initial, final = 0.111769 6.58795e-10 Final line search alpha, max atom move = 1 6.58795e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7656 | 7.7656 | 7.7656 | 0.0 | 90.66 Neigh | 0.084709 | 0.084709 | 0.084709 | 0.0 | 0.99 Comm | 0.23563 | 0.23563 | 0.23563 | 0.0 | 2.75 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.01 Other | | 0.4788 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 95185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95185 -486.2784 -486.2784 -15.037687 142.61179 -90.301297 -97.423549 -486.2784 0 95200 -486.27843 -486.27843 -10.016324 -2.2982767 -28.270195 0.51949937 -486.27843 0 95300 -486.27843 -486.27843 0.28815291 0.16005216 -0.27627875 0.98068532 -486.27843 0 95400 -486.27843 -486.27843 -0.070971201 -0.25130755 0.0052017408 0.033192201 -486.27843 0 95500 -486.27843 -486.27843 -0.062381613 -0.048696619 -0.083322705 -0.055125514 -486.27843 0 95511 -486.27843 -486.27843 0.024122526 -0.0030833219 0.11869423 -0.043243334 -486.27843 0 Loop time of 6.3942 on 1 procs for 326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.278404403 -486.278431246 -486.278431246 Force two-norm initial, final = 0.157365 0.000106042 Force max component initial, final = 0.113319 9.43168e-05 Final line search alpha, max atom move = 1 9.43168e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8356 | 5.8356 | 5.8356 | 0.0 | 91.26 Neigh | 0.080725 | 0.080725 | 0.080725 | 0.0 | 1.26 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 1.58 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.01 Other | | 0.3761 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 95511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95511 -486.28943 -486.28943 -31.322647 128.2206 -116.92374 -105.26479 -486.28943 0 95600 -486.28946 -486.28946 -1.9095592 -0.64846298 0.20337144 -5.283586 -486.28946 0 95700 -486.28946 -486.28946 -0.69709791 -1.7840044 -1.3053092 0.99801982 -486.28946 0 95800 -486.28946 -486.28946 0.037825924 0.62176022 0.22414152 -0.73242397 -486.28946 0 95900 -486.28946 -486.28946 0.20900669 -0.28733488 0.30480407 0.60955087 -486.28946 0 96000 -486.28946 -486.28946 1.6193258e-05 -5.6088666e-05 -4.3318705e-05 0.00014798715 -486.28946 0 96100 -486.28946 -486.28946 -2.8712582e-08 -4.4929201e-07 -1.7190329e-06 2.0821872e-06 -486.28946 0 96200 -486.28946 -486.28946 2.6160568e-08 -1.6533377e-08 3.0713823e-08 6.4301257e-08 -486.28946 0 96276 -486.28946 -486.28946 -2.2285957e-09 -3.5699191e-09 2.3269419e-10 -3.3485621e-09 -486.28946 0 Loop time of 14.8956 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.289429081 -486.28945846 -486.28945846 Force two-norm initial, final = 0.163824 5.39212e-12 Force max component initial, final = 0.101883 2.83644e-12 Final line search alpha, max atom move = 1 2.83644e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.408 | 13.408 | 13.408 | 0.0 | 90.01 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.74 Comm | 0.3073 | 0.3073 | 0.3073 | 0.0 | 2.06 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 0.01 Other | | 1.068 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 96276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96276 -486.30047 -486.30047 -39.579734 133.94667 -121.38781 -131.29806 -486.30047 0 96300 -486.3005 -486.3005 2.9663267 -16.417199 21.885848 3.4303315 -486.3005 0 96400 -486.3005 -486.3005 5.3035923 11.191233 2.3596169 2.359927 -486.3005 0 96500 -486.3005 -486.3005 -0.64124348 0.41423615 -1.2133431 -1.1246235 -486.3005 0 96600 -486.3005 -486.3005 0.0083316753 0.10502085 -0.067687051 -0.012338771 -486.3005 0 96700 -486.3005 -486.3005 2.9073053e-05 -0.00032366838 0.0016210198 -0.0012101323 -486.3005 0 96733 -486.3005 -486.3005 -1.403956e-06 3.4319489e-06 6.2632301e-06 -1.3907047e-05 -486.3005 0 Loop time of 8.96411 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.3004658 -486.300500878 -486.300500878 Force two-norm initial, final = 0.179886 8.05284e-08 Force max component initial, final = 0.106431 1.88099e-08 Final line search alpha, max atom move = 1 1.88099e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0567 | 8.0567 | 8.0567 | 0.0 | 89.88 Neigh | 0.095855 | 0.095855 | 0.095855 | 0.0 | 1.07 Comm | 0.23005 | 0.23005 | 0.23005 | 0.0 | 2.57 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.021296 | 0.021296 | 0.021296 | 0.0 | 0.24 Other | | 0.5599 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 96733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96733 -486.31144 -486.31144 -23.119305 147.50292 -113.99755 -102.86329 -486.31144 0 96800 -486.31147 -486.31147 2.4818347 5.218643 -3.6267522 5.8536134 -486.31147 0 96900 -486.31147 -486.31147 -0.0021328522 -0.014814235 0.0069359674 0.001479711 -486.31147 0 97000 -486.31147 -486.31147 -5.8237189e-05 -7.3548566e-05 -0.00010138347 2.2047439e-07 -486.31147 0 97100 -486.31147 -486.31147 -7.4085107e-08 -8.5607355e-07 1.0658097e-06 -4.3199146e-07 -486.31147 0 97131 -486.31147 -486.31147 -2.0869851e-07 -4.7951895e-08 -3.4431858e-07 -2.3382506e-07 -486.31147 0 Loop time of 7.80443 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.311440326 -486.31146942 -486.31146942 Force two-norm initial, final = 0.171501 4.37679e-10 Force max component initial, final = 0.1172 2.7359e-10 Final line search alpha, max atom move = 1 2.7359e-10 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9308 | 6.9308 | 6.9308 | 0.0 | 88.81 Neigh | 0.063401 | 0.063401 | 0.063401 | 0.0 | 0.81 Comm | 0.21294 | 0.21294 | 0.21294 | 0.0 | 2.73 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.01 Other | | 0.5962 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 97131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97131 -486.32229 -486.32229 -14.716883 158.4814 -102.50025 -100.13181 -486.32229 0 97200 -486.32232 -486.32232 0.84473446 4.1695405 -0.24949723 -1.3858399 -486.32232 0 97300 -486.32232 -486.32232 -0.060914134 0.026954567 -0.049203347 -0.16049362 -486.32232 0 97400 -486.32232 -486.32232 -8.8758894e-05 0.00044817432 -0.0002116339 -0.00050281709 -486.32232 0 97467 -486.32232 -486.32232 6.4648419e-05 4.0333645e-05 7.7141298e-05 7.6470313e-05 -486.32232 0 Loop time of 6.59097 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.322294947 -486.322323042 -486.322323042 Force two-norm initial, final = 0.171965 1.07775e-07 Force max component initial, final = 0.125922 6.12947e-08 Final line search alpha, max atom move = 1 6.12947e-08 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9721 | 5.9721 | 5.9721 | 0.0 | 90.61 Neigh | 0.093091 | 0.093091 | 0.093091 | 0.0 | 1.41 Comm | 0.22803 | 0.22803 | 0.22803 | 0.0 | 3.46 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.01 Other | | 0.2969 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 97467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97467 -486.33299 -486.33299 -30.681075 142.18439 -120.26408 -113.96353 -486.33299 0 97500 -486.33302 -486.33302 -0.56572338 -1.255719 0.40476709 -0.84621827 -486.33302 0 97600 -486.33302 -486.33302 -0.059657793 -0.054712905 -0.29987795 0.17561748 -486.33302 0 97700 -486.33302 -486.33302 -0.046231638 -0.19964124 -0.022895345 0.083841671 -486.33302 0 97798 -486.33302 -486.33302 0.00039549469 0.0086023558 -0.00067053168 -0.00674534 -486.33302 0 Loop time of 6.46916 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.332993624 -486.333024223 -486.333024223 Force two-norm initial, final = 0.175736 1.00658e-05 Force max component initial, final = 0.112972 6.83445e-06 Final line search alpha, max atom move = 1 6.83445e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8733 | 5.8733 | 5.8733 | 0.0 | 90.79 Neigh | 0.046695 | 0.046695 | 0.046695 | 0.0 | 0.72 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 1.69 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.4392 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 97798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97798 -486.3435 -486.3435 -22.126296 154.18413 -122.3228 -98.240217 -486.3435 0 97800 -486.34351 -486.34351 -17.764205 -22.520366 -16.453368 -14.318882 -486.34351 0 97900 -486.34353 -486.34353 -0.10507234 -0.3151213 -0.022083629 0.021987913 -486.34353 0 98000 -486.34353 -486.34353 0.0031318695 0.0077175695 0.00041027362 0.0012677655 -486.34353 0 98100 -486.34353 -486.34353 0.00039399149 9.9107411e-05 0.00022422546 0.0008586416 -486.34353 0 98200 -486.34353 -486.34353 1.5386851e-06 4.5043668e-06 7.4776041e-06 -7.3659156e-06 -486.34353 0 98300 -486.34353 -486.34353 -1.2434565e-08 -7.7258331e-08 -2.1709077e-08 6.1663714e-08 -486.34353 0 98328 -486.34353 -486.34353 -4.0769131e-09 -1.332031e-08 9.7012088e-10 1.1944965e-10 -486.34353 0 Loop time of 10.2801 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.343499012 -486.34352686 -486.34352686 Force two-norm initial, final = 0.176836 1.1296e-11 Force max component initial, final = 0.122504 1.05826e-11 Final line search alpha, max atom move = 1 1.05826e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.356 | 9.356 | 9.356 | 0.0 | 91.01 Neigh | 0.11212 | 0.11212 | 0.11212 | 0.0 | 1.09 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 1.33 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.6734 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 98328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98328 -486.35374 -486.35374 -13.393071 164.4398 -110.43207 -94.186939 -486.35374 0 98400 -486.35376 -486.35376 2.800454 7.1711339 3.3241136 -2.0938855 -486.35376 0 98500 -486.35377 -486.35377 0.36431938 0.0018594658 0.18475125 0.90634741 -486.35377 0 98600 -486.35377 -486.35377 -0.50771486 -0.31558442 -0.85688672 -0.35067344 -486.35377 0 98700 -486.35377 -486.35377 0.015531808 0.02803497 0.015167058 0.0033933951 -486.35377 0 98800 -486.35377 -486.35377 -0.0087173608 0.021123879 0.021439356 -0.068715317 -486.35377 0 98900 -486.35377 -486.35377 0.0003814306 -0.0044669779 -0.0024534241 0.0080646938 -486.35377 0 99000 -486.35377 -486.35377 3.9268343e-07 4.29099e-07 4.9292514e-07 2.5602616e-07 -486.35377 0 99053 -486.35377 -486.35377 -5.0187322e-09 -1.2289342e-08 -6.377469e-09 3.6106147e-09 -486.35377 0 Loop time of 14.0367 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.353738978 -486.353765462 -486.353765462 Force two-norm initial, final = 0.17617 1.96263e-11 Force max component initial, final = 0.130651 9.76343e-12 Final line search alpha, max atom move = 1 9.76343e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.796 | 12.796 | 12.796 | 0.0 | 91.16 Neigh | 0.060371 | 0.060371 | 0.060371 | 0.0 | 0.43 Comm | 0.271 | 0.271 | 0.271 | 0.0 | 1.93 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.038248 | 0.038248 | 0.038248 | 0.0 | 0.27 Other | | 0.8705 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 99053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99053 -486.36368 -486.36368 -12.788443 165.8856 -112.99009 -91.260835 -486.36368 0 99100 -486.36371 -486.36371 3.2948195 3.0855925 1.1142265 5.6846396 -486.36371 0 99200 -486.36371 -486.36371 -0.074961244 0.31708142 -0.035857234 -0.50610792 -486.36371 0 99300 -486.36371 -486.36371 -0.035531231 -0.31177983 0.18889329 0.016292842 -486.36371 0 99400 -486.36371 -486.36371 -0.013233862 0.056934936 0.019235941 -0.11587246 -486.36371 0 99500 -486.36371 -486.36371 -3.4699856e-05 -5.1730388e-05 6.3864381e-05 -0.00011623356 -486.36371 0 99600 -486.36371 -486.36371 7.5038298e-07 1.6855598e-06 1.1819146e-06 -6.1632547e-07 -486.36371 0 99700 -486.36371 -486.36371 5.048113e-08 4.0662858e-08 1.5531285e-08 9.5249247e-08 -486.36371 0 99740 -486.36371 -486.36371 2.3181809e-08 2.6919378e-08 3.4740004e-09 3.9152049e-08 -486.36371 0 Loop time of 13.3378 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.363684994 -486.363710265 -486.363710265 Force two-norm initial, final = 0.176962 3.91361e-11 Force max component initial, final = 0.131798 3.11074e-11 Final line search alpha, max atom move = 1 3.11074e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.046 | 12.046 | 12.046 | 0.0 | 90.32 Neigh | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.19 Comm | 0.2686 | 0.2686 | 0.2686 | 0.0 | 2.01 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.01 Other | | 0.8628 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 99740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99740 -486.37327 -486.37327 -20.141654 158.59897 -129.62637 -89.397564 -486.37327 0 99800 -486.37329 -486.37329 -1.4945279 0.29013749 0.014467399 -4.7881887 -486.37329 0 99900 -486.37329 -486.37329 -0.019158667 -0.11411779 0.22074959 -0.1641078 -486.37329 0 100000 -486.37329 -486.37329 0.07148341 0.083449899 0.020392746 0.11060759 -486.37329 0 100100 -486.37329 -486.37329 -7.0591038e-05 -0.00016610972 4.4376196e-05 -9.0039588e-05 -486.37329 0 100200 -486.37329 -486.37329 1.6768996e-07 1.7699392e-07 1.956016e-07 1.3047436e-07 -486.37329 0 100295 -486.37329 -486.37329 1.9512992e-08 1.374326e-10 3.0377362e-08 2.8024181e-08 -486.37329 0 Loop time of 10.7835 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.373267579 -486.373292486 -486.373292486 Force two-norm initial, final = 0.179264 3.31211e-11 Force max component initial, final = 0.126008 2.4136e-11 Final line search alpha, max atom move = 1 2.4136e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4901 | 9.4901 | 9.4901 | 0.0 | 88.01 Neigh | 0.17163 | 0.17163 | 0.17163 | 0.0 | 1.59 Comm | 0.31908 | 0.31908 | 0.31908 | 0.0 | 2.96 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.01 Other | | 0.8013 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 100295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100295 -486.38244 -486.38244 -19.244569 159.54774 -131.75799 -85.523447 -486.38244 0 100300 -486.38246 -486.38246 -33.919664 -39.110857 -51.917129 -10.731006 -486.38246 0 100400 -486.38246 -486.38246 -1.7304054 -1.7520249 -0.46409132 -2.9750999 -486.38246 0 100500 -486.38246 -486.38246 -1.5365819 -1.9260312 -1.912458 -0.77125652 -486.38246 0 100600 -486.38246 -486.38246 -0.43711456 -0.16475042 -0.30738865 -0.83920462 -486.38246 0 100700 -486.38246 -486.38246 0.0016067714 0.023647574 0.0018602252 -0.020687485 -486.38246 0 100800 -486.38246 -486.38246 1.0893923e-05 -8.1445438e-06 -1.6669491e-06 4.2493263e-05 -486.38246 0 100900 -486.38246 -486.38246 2.6898995e-07 2.9320919e-07 1.1023687e-07 4.035238e-07 -486.38246 0 101000 -486.38246 -486.38246 2.2397341e-08 1.4503402e-08 2.6227183e-08 2.6461438e-08 -486.38246 0 101100 -486.38246 -486.38246 -1.0315983e-08 -2.3650385e-08 -7.9228459e-10 -6.5052807e-09 -486.38246 0 101112 -486.38246 -486.38246 6.1551053e-09 2.2120923e-09 1.5022248e-08 1.2309751e-09 -486.38246 0 Loop time of 15.8835 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 = -486.382437885 -486.382461486 -486.382461486 Force two-norm initial, final = 0.179443 1.24839e-11 Force max component initial, final = 0.12676 1.19356e-11 Final line search alpha, max atom move = 1 1.19356e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.436 | 14.436 | 14.436 | 0.0 | 90.88 Neigh | 0.086553 | 0.086553 | 0.086553 | 0.0 | 0.54 Comm | 0.4268 | 0.4268 | 0.4268 | 0.0 | 2.69 Output | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.13 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.01 Other | | 0.9119 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 101112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101112 -486.39115 -486.39115 -34.57132 149.36618 -144.14075 -108.93939 -486.39115 0 101200 -486.39118 -486.39118 0.43813303 -2.2970967 0.87695553 2.7345403 -486.39118 0 101300 -486.39118 -486.39118 0.84916539 1.2301993 0.074680677 1.2426162 -486.39118 0 101400 -486.39118 -486.39118 0.11587433 0.57026534 -0.084518917 -0.13812344 -486.39118 0 101500 -486.39118 -486.39118 -0.058695192 -0.12201248 -0.029720094 -0.024353002 -486.39118 0 101600 -486.39118 -486.39118 5.0166311e-05 0.00052124774 -0.00049670555 0.00012595675 -486.39118 0 101700 -486.39118 -486.39118 5.4120193e-07 -9.4603172e-07 -3.5212167e-06 6.0908542e-06 -486.39118 0 101800 -486.39118 -486.39118 -3.6144561e-09 3.7870168e-08 2.4984899e-09 -5.1212027e-08 -486.39118 0 101900 -486.39118 -486.39118 1.5907541e-08 2.1677913e-08 -6.1998748e-09 3.2244584e-08 -486.39118 0 102000 -486.39118 -486.39118 -1.594745e-08 -1.6275638e-08 -6.0696692e-09 -2.5497043e-08 -486.39118 0 102013 -486.39118 -486.39118 -6.6157116e-10 3.068085e-09 -1.0841843e-08 5.7890444e-09 -486.39118 0 Loop time of 17.5332 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.391151802 -486.39117934 -486.39117934 Force two-norm initial, final = 0.187695 1.32812e-11 Force max component initial, final = 0.11867 8.61403e-12 Final line search alpha, max atom move = 1 8.61403e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.78 | 15.78 | 15.78 | 0.0 | 90.00 Neigh | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.65 Comm | 0.66555 | 0.66555 | 0.66555 | 0.0 | 3.80 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.01 Other | | 0.9714 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102013 -486.39938 -486.39938 -17.287303 160.61641 -135.79676 -76.68156 -486.39938 0 102100 -486.39941 -486.39941 -0.29163672 -0.11853539 -2.3777821 1.6214073 -486.39941 0 102200 -486.39941 -486.39941 -0.23258636 0.13402223 -0.20986067 -0.62192064 -486.39941 0 102300 -486.39941 -486.39941 -0.10498649 -0.3499577 0.086097216 -0.051098985 -486.39941 0 102400 -486.39941 -486.39941 -0.00018114615 -0.002440481 0.0026993487 -0.00080230604 -486.39941 0 102427 -486.39941 -486.39941 -0.00047634522 -0.0050764237 0.0047500799 -0.0011026919 -486.39941 0 Loop time of 8.06395 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.399384671 -486.399405362 -486.399405362 Force two-norm initial, final = 0.179118 8.29371e-06 Force max component initial, final = 0.127606 4.03279e-06 Final line search alpha, max atom move = 1 4.03279e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2845 | 7.2845 | 7.2845 | 0.0 | 90.33 Neigh | 0.075487 | 0.075487 | 0.075487 | 0.0 | 0.94 Comm | 0.22998 | 0.22998 | 0.22998 | 0.0 | 2.85 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.01 Other | | 0.4729 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 102427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102427 -486.40705 -486.40705 -16.076186 160.68329 -137.52451 -71.387346 -486.40705 0 102500 -486.40706 -486.40706 1.5347781 -1.8110149 -1.5478697 7.963219 -486.40706 0 102600 -486.40706 -486.40706 -0.10327618 0.05263738 -0.27851715 -0.083948779 -486.40706 0 102700 -486.40706 -486.40706 -0.0038205681 0.00020635637 -0.0047440538 -0.006924007 -486.40706 0 102800 -486.40706 -486.40706 6.5459595e-05 -0.00013209696 0.00053684323 -0.00020836749 -486.40706 0 102900 -486.40706 -486.40706 1.3892026e-07 1.8216608e-07 1.1641883e-07 1.1817588e-07 -486.40706 0 103000 -486.40706 -486.40706 2.6738982e-08 5.2913541e-08 -8.797312e-09 3.6100717e-08 -486.40706 0 103097 -486.40706 -486.40706 -1.2859185e-11 -2.0992145e-10 9.3125681e-10 -7.5991292e-10 -486.40706 0 Loop time of 13.0036 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 = -486.407045371 -486.407064441 -486.407064441 Force two-norm initial, final = 0.178443 2.83047e-12 Force max component initial, final = 0.127658 8.84508e-13 Final line search alpha, max atom move = 1 8.84508e-13 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.806 | 11.806 | 11.806 | 0.0 | 90.79 Neigh | 0.098163 | 0.098163 | 0.098163 | 0.0 | 0.75 Comm | 0.35266 | 0.35266 | 0.35266 | 0.0 | 2.71 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.17 Other | | 0.7245 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 103097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103097 -486.41409 -486.41409 -14.758749 160.45578 -139.11846 -65.613566 -486.41409 0 103100 -486.4141 -486.4141 5.7015177 2.6760016 38.666178 -24.237626 -486.4141 0 103200 -486.4141 -486.4141 1.25613 2.8756037 -0.63713113 1.5299174 -486.4141 0 103300 -486.4141 -486.4141 0.12218694 0.045547831 0.15433303 0.16667997 -486.4141 0 103400 -486.41411 -486.41411 0.0084810535 0.1942213 0.13737675 -0.30615489 -486.41411 0 103500 -486.41411 -486.41411 0.021876508 0.021231169 0.031056406 0.013341951 -486.41411 0 103556 -486.41411 -486.41411 7.5892963e-05 0.00010839281 4.9806068e-05 6.9480015e-05 -486.41411 0 Loop time of 8.93635 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.414087589 -486.414105002 -486.414105002 Force two-norm initial, final = 0.177529 1.18023e-07 Force max component initial, final = 0.127476 8.61074e-08 Final line search alpha, max atom move = 1 8.61074e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1189 | 8.1189 | 8.1189 | 0.0 | 90.85 Neigh | 0.095787 | 0.095787 | 0.095787 | 0.0 | 1.07 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 1.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.01 Other | | 0.5645 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 103556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103556 -486.42046 -486.42046 -21.506028 149.85042 -141.13706 -73.231449 -486.42046 0 103600 -486.42048 -486.42048 1.8621438 1.4978606 2.6462195 1.4423512 -486.42048 0 103700 -486.42048 -486.42048 -0.02672146 0.0035636108 -0.23870179 0.1549738 -486.42048 0 103800 -486.42048 -486.42048 -0.1827497 -0.19823684 -0.21627593 -0.13373634 -486.42048 0 103900 -486.42048 -486.42048 -0.015850389 -0.022899995 -0.010772319 -0.013878853 -486.42048 0 104000 -486.42048 -486.42048 -5.1371373e-08 2.7947038e-07 5.1293982e-07 -9.4652432e-07 -486.42048 0 104100 -486.42048 -486.42048 2.0505217e-08 -2.0722409e-08 8.7196759e-08 -4.9586978e-09 -486.42048 0 104140 -486.42048 -486.42048 6.3902115e-10 -5.0463114e-09 1.6029512e-09 5.3604237e-09 -486.42048 0 Loop time of 11.3004 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.420464773 -486.420482046 -486.420482046 Force two-norm initial, final = 0.174454 8.32517e-12 Force max component initial, final = 0.119049 4.25864e-12 Final line search alpha, max atom move = 1 4.25864e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.167 | 10.167 | 10.167 | 0.0 | 89.97 Neigh | 0.092902 | 0.092902 | 0.092902 | 0.0 | 0.82 Comm | 0.34938 | 0.34938 | 0.34938 | 0.0 | 3.09 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.6896 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 104140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104140 -486.42614 -486.42614 -11.91118 159.00467 -141.88865 -52.84956 -486.42614 0 104200 -486.42616 -486.42616 -0.6052002 -3.0928872 -0.28091465 1.5582013 -486.42616 0 104300 -486.42616 -486.42616 0.01823138 0.023182944 0.065416048 -0.033904854 -486.42616 0 104400 -486.42616 -486.42616 0.096463835 0.10743436 0.069350832 0.11260631 -486.42616 0 104500 -486.42616 -486.42616 0.03370492 0.062910525 0.0033968169 0.034807418 -486.42616 0 104600 -486.42616 -486.42616 -2.0662361e-05 -2.0123642e-05 -1.93019e-05 -2.2561541e-05 -486.42616 0 104700 -486.42616 -486.42616 -3.1380235e-08 -8.6693614e-09 -5.9339926e-08 -2.6131418e-08 -486.42616 0 104747 -486.42616 -486.42616 8.7316135e-09 6.4143066e-09 -1.7211666e-08 3.69922e-08 -486.42616 0 Loop time of 11.7601 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.426141021 -486.426155161 -486.426155161 Force two-norm initial, final = 0.175065 4.84889e-11 Force max component initial, final = 0.12632 2.93885e-11 Final line search alpha, max atom move = 1 2.93885e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 89.82 Neigh | 0.065668 | 0.065668 | 0.065668 | 0.0 | 0.56 Comm | 0.36315 | 0.36315 | 0.36315 | 0.0 | 3.09 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.01 Other | | 0.7668 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 104747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104747 -486.43104 -486.43104 -10.283799 157.83417 -143.02463 -45.660931 -486.43104 0 104800 -486.43106 -486.43106 0.14239977 -0.38326679 2.6155257 -1.8050596 -486.43106 0 104900 -486.43106 -486.43106 0.010288048 -0.010852352 -6.8239017e-05 0.041784734 -486.43106 0 104917 -486.43106 -486.43106 -0.031992454 -0.010558836 -0.055054553 -0.030363974 -486.43106 0 Loop time of 3.33678 on 1 procs for 170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.431044622 -486.431057208 -486.431057208 Force two-norm initial, final = 0.173548 6.30079e-05 Force max component initial, final = 0.12539 4.37398e-05 Final line search alpha, max atom move = 1 4.37398e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0421 | 3.0421 | 3.0421 | 0.0 | 91.17 Neigh | 0.046533 | 0.046533 | 0.046533 | 0.0 | 1.39 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 0.91 Output | 0.016744 | 0.016744 | 0.016744 | 0.0 | 0.50 Modify | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.62 Other | | 0.18 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 104917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104917 -486.43513 -486.43513 -8.5876747 156.33531 -144.05737 -38.040964 -486.43513 0 105000 -486.43514 -486.43514 0.26713527 -0.32287363 -0.14482091 1.2691003 -486.43514 0 105100 -486.43514 -486.43514 0.14083452 0.12826433 0.16749369 0.12674554 -486.43514 0 105200 -486.43514 -486.43514 0.051857115 0.02339439 0.087213883 0.044963073 -486.43514 0 105300 -486.43514 -486.43514 -0.0019060616 -0.0017327887 -0.0019106664 -0.0020747295 -486.43514 0 105400 -486.43514 -486.43514 7.0072176e-08 1.033879e-07 3.0782873e-08 7.6045752e-08 -486.43514 0 105459 -486.43514 -486.43514 7.0542214e-09 3.0062324e-08 4.6182259e-09 -1.3517886e-08 -486.43514 0 Loop time of 10.4965 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 = -486.435127562 -486.435138725 -486.435138725 Force two-norm initial, final = 0.171928 2.68263e-11 Force max component initial, final = 0.124198 2.38809e-11 Final line search alpha, max atom move = 1 2.38809e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.515 | 9.515 | 9.515 | 0.0 | 90.65 Neigh | 0.042278 | 0.042278 | 0.042278 | 0.0 | 0.40 Comm | 0.36629 | 0.36629 | 0.36629 | 0.0 | 3.49 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.21 Other | | 0.5511 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 105459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105459 -486.43834 -486.43834 -6.7291396 154.53782 -144.81787 -29.907373 -486.43834 0 105500 -486.43835 -486.43835 0.16294272 -0.26046259 0.77738466 -0.028093923 -486.43835 0 105600 -486.43835 -486.43835 0.32108507 0.90178084 0.029379916 0.032094457 -486.43835 0 105700 -486.43835 -486.43835 0.0043100412 0.0025094332 0.0071705986 0.0032500917 -486.43835 0 105800 -486.43835 -486.43835 0.00019475993 -0.00011254591 0.00031420948 0.00038261622 -486.43835 0 105900 -486.43835 -486.43835 -9.9979572e-09 -1.3996323e-08 -1.5662486e-09 -1.44313e-08 -486.43835 0 105958 -486.43835 -486.43835 5.850172e-09 6.8664761e-09 5.3712642e-09 5.3127756e-09 -486.43835 0 Loop time of 9.62001 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.438341461 -486.438351372 -486.438351372 Force two-norm initial, final = 0.170166 1.3628e-11 Force max component initial, final = 0.12277 5.45458e-12 Final line search alpha, max atom move = 1 5.45458e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7141 | 8.7141 | 8.7141 | 0.0 | 90.58 Neigh | 0.042297 | 0.042297 | 0.042297 | 0.0 | 0.44 Comm | 0.26476 | 0.26476 | 0.26476 | 0.0 | 2.75 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.5975 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 105958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105958 -486.44064 -486.44064 -4.8069193 152.41084 -145.46959 -21.361999 -486.44064 0 106000 -486.44065 -486.44065 -1.4497327 -0.46265206 -1.9174152 -1.969131 -486.44065 0 106100 -486.44065 -486.44065 -0.7905596 -0.33085396 -0.88587302 -1.1549518 -486.44065 0 106200 -486.44065 -486.44065 -0.12351903 -0.1515171 0.15618465 -0.37522465 -486.44065 0 106300 -486.44065 -486.44065 -0.088332779 -0.089667868 -0.19977228 0.024441809 -486.44065 0 106390 -486.44065 -486.44065 -0.00018391008 -0.0036770608 0.0026633476 0.00046198296 -486.44065 0 Loop time of 8.33746 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 = -486.440639304 -486.440648196 -486.440648196 Force two-norm initial, final = 0.168392 7.63934e-06 Force max component initial, final = 0.12108 2.92097e-06 Final line search alpha, max atom move = 1 2.92097e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6148 | 7.6148 | 7.6148 | 0.0 | 91.33 Neigh | 0.0056229 | 0.0056229 | 0.0056229 | 0.0 | 0.07 Comm | 0.23092 | 0.23092 | 0.23092 | 0.0 | 2.77 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.01 Other | | 0.485 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 106390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106390 -486.44198 -486.44198 -2.7924696 149.96209 -145.95253 -12.386967 -486.44198 0 106400 -486.44198 -486.44198 0.62254642 0.81519703 0.7986564 0.25378582 -486.44198 0 106500 -486.44198 -486.44198 0.37213944 0.22111316 0.65199036 0.24331479 -486.44198 0 106600 -486.44198 -486.44198 0.039220271 -0.055320168 0.23018197 -0.057200988 -486.44198 0 106700 -486.44198 -486.44198 0.070015358 0.057309735 0.15831262 -0.0055762836 -486.44198 0 106800 -486.44198 -486.44198 0.0055659839 0.0070462821 0.0046135319 0.0050381377 -486.44198 0 106900 -486.44198 -486.44198 4.6305094e-06 3.7648914e-05 -1.2705834e-05 -1.1051552e-05 -486.44198 0 107000 -486.44198 -486.44198 2.9032621e-08 8.0473466e-08 -7.1998592e-08 7.8622988e-08 -486.44198 0 107100 -486.44198 -486.44198 1.1996045e-08 6.5088997e-08 -5.873549e-08 2.9634628e-08 -486.44198 0 107146 -486.44198 -486.44198 7.2564408e-10 -3.9814917e-09 4.2243725e-09 1.9340515e-09 -486.44198 0 Loop time of 14.5674 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 = -486.44197573 -486.441983884 -486.441983884 Force two-norm initial, final = 0.166628 6.69823e-12 Force max component initial, final = 0.119134 3.35615e-12 Final line search alpha, max atom move = 1 3.35615e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 90.94 Neigh | 0.0027184 | 0.0027184 | 0.0027184 | 0.0 | 0.02 Comm | 0.41277 | 0.41277 | 0.41277 | 0.0 | 2.83 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 0.01 Other | | 0.9025 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 107146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107146 -486.44231 -486.44231 -0.68898287 147.20469 -146.27292 -2.9987156 -486.44231 0 107200 -486.44231 -486.44231 0.0082756298 0.055061249 0.23742838 -0.26766274 -486.44231 0 107300 -486.44232 -486.44232 -0.011990284 -0.077159927 0.12619531 -0.085006238 -486.44232 0 107400 -486.44232 -486.44232 -0.00017960578 -0.00064556657 0.00043660876 -0.00032985953 -486.44232 0 107500 -486.44232 -486.44232 -3.8360398e-07 -2.941161e-06 3.4859494e-06 -1.6956003e-06 -486.44232 0 107600 -486.44232 -486.44232 1.3155136e-08 3.327498e-08 -7.2835724e-09 1.3474e-08 -486.44232 0 107621 -486.44232 -486.44232 -2.102094e-08 -2.6397382e-08 -2.3048938e-09 -3.4360544e-08 -486.44232 0 Loop time of 9.12095 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.442307275 -486.44231503 -486.44231503 Force two-norm initial, final = 0.164944 3.62524e-11 Force max component initial, final = 0.116943 2.72969e-11 Final line search alpha, max atom move = 1 2.72969e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3306 | 8.3306 | 8.3306 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17694 | 0.17694 | 0.17694 | 0.0 | 1.94 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.01 Other | | 0.6122 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:35:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 0 0) to (4.32008 2.4942 118.117) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7601 4.9884 6.10951 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -484.53458 -484.53458 3925.2522 -3704.4709 -3704.4709 19184.698 -484.53458 0 100 -485.34164 -485.34164 8.5432603 102.67543 -241.11887 164.07323 -485.34164 0 200 -485.34902 -485.34902 27.1702 1.5125471 48.490167 31.507886 -485.34902 0 300 -485.63512 -485.63512 -508.69291 -909.10866 -76.407605 -540.56245 -485.63512 0 400 -486.24338 -486.24338 -1073.2291 1487.1721 -822.02909 -3884.8302 -486.24338 0 500 -486.35884 -486.35884 -377.64697 -108.30728 -118.71252 -905.9211 -486.35884 0 600 -486.41585 -486.41585 -164.85885 -269.76081 -73.863585 -150.95215 -486.41585 0 700 -486.44009 -486.44009 -80.038098 152.49934 -326.47866 -66.134979 -486.44009 0 800 -486.44987 -486.44987 -266.77971 -587.61794 -480.30709 267.58591 -486.44987 0 900 -486.45431 -486.45431 -23.194229 -49.267183 -3.1013205 -17.214182 -486.45431 0 1000 -486.4579 -486.4579 -52.170262 54.436006 -191.68336 -19.26343 -486.4579 0 1100 -486.46797 -486.46797 5.5552386 19.418278 -4.7181409 1.9655784 -486.46797 0 1200 -486.46858 -486.46858 110.9098 -72.136215 237.64727 167.21835 -486.46858 0 1300 -486.46893 -486.46893 -15.440555 -4.2621437 -25.150909 -16.908613 -486.46893 0 1400 -486.46897 -486.46897 -40.517797 -56.436889 -55.436269 -9.6802326 -486.46897 0 1500 -486.46903 -486.46903 -22.484961 -18.730323 -17.993112 -30.731449 -486.46903 0 1600 -486.46904 -486.46904 -2.4483635 0.73595797 1.5659226 -9.6469711 -486.46904 0 1700 -486.46904 -486.46904 -1.1670872 -2.1549558 -0.44209714 -0.90420869 -486.46904 0 1800 -486.46904 -486.46904 0.41967021 -0.21867511 0.36986983 1.1078159 -486.46904 0 1900 -486.46904 -486.46904 -0.83005022 -1.4220488 -0.53234623 -0.53575561 -486.46904 0 2000 -486.46904 -486.46904 0.10171769 -0.30082746 -2.0573788 2.6633593 -486.46904 0 2100 -486.46904 -486.46904 -0.027824337 0.046436073 -0.15268868 0.022779594 -486.46904 0 2200 -486.46904 -486.46904 -0.054393608 -0.067478421 -0.092506913 -0.0031954902 -486.46904 0 2300 -486.46904 -486.46904 -2.9887302e-06 0.00015961906 0.00011704299 -0.00028562824 -486.46904 0 2328 -486.46904 -486.46904 -0.0011382281 -0.0032291112 0.0041227351 -0.0043083084 -486.46904 0 Loop time of 52.2969 on 1 procs for 2328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.534575215 -486.469043109 -486.469043109 Force two-norm initial, final = 17.4758 5.42663e-06 Force max component initial, final = 15.2398 3.42238e-06 Final line search alpha, max atom move = 1 3.42238e-06 Iterations, force evaluations = 2328 4656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.036 | 40.036 | 40.036 | 0.0 | 76.55 Neigh | 7.1448 | 7.1448 | 7.1448 | 0.0 | 13.66 Comm | 1.9456 | 1.9456 | 1.9456 | 0.0 | 3.72 Output | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.17 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 889 Dangerous builds = 505 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328 -484.50188 -484.50188 3950.5196 4432.3874 -11729.325 19148.496 -484.50188 0 2400 -486.05028 -486.05028 -631.13436 -2331.2964 -2453.6998 2891.5931 -486.05028 0 2500 -486.4273 -486.4273 306.86618 963.18429 92.676324 -135.26207 -486.4273 0 2600 -486.44558 -486.44558 -123.96364 -85.489192 -242.38269 -44.019049 -486.44558 0 2700 -486.44759 -486.44759 172.99427 110.82395 357.91921 50.239655 -486.44759 0 2800 -486.44911 -486.44911 12.305884 6.9327793 13.836776 16.148098 -486.44911 0 2900 -486.44986 -486.44986 26.997658 21.37165 43.375685 16.245639 -486.44986 0 3000 -486.44998 -486.44998 -9.2785237 16.603849 6.3295881 -50.769008 -486.44998 0 3100 -486.45017 -486.45017 4.4206175 -5.4618753 9.666734 9.0569939 -486.45017 0 3200 -486.4502 -486.4502 2.2321503 -1.091263 0.50898755 7.2787263 -486.4502 0 3300 -486.45022 -486.45022 -2.4709374 -2.1133191 -1.9482877 -3.3512053 -486.45022 0 3400 -486.45023 -486.45023 0.88160153 4.5732675 0.82435344 -2.7528164 -486.45023 0 3500 -486.45024 -486.45024 5.9325372 -2.501595 17.119649 3.179558 -486.45024 0 3600 -486.45025 -486.45025 -1.4321592 -6.9361128 -0.2531901 2.8928253 -486.45025 0 3700 -486.45026 -486.45026 0.34643383 0.20216495 -0.24540892 1.0825455 -486.45026 0 3800 -486.45026 -486.45026 -0.0039840121 -0.42592208 -0.23747322 0.65144327 -486.45026 0 3900 -486.45026 -486.45026 0.66419627 0.42597954 0.83239032 0.73421894 -486.45026 0 4000 -486.45026 -486.45026 0.051908989 0.031980628 0.051953609 0.07179273 -486.45026 0 4100 -486.45026 -486.45026 -0.50827432 -0.28430657 -0.76384431 -0.47667206 -486.45026 0 4200 -486.45026 -486.45026 -0.0027882723 -0.014683474 -0.0094498097 0.015768466 -486.45026 0 4300 -486.45026 -486.45026 -0.0010467367 0.0024866785 -0.011402184 0.0057752953 -486.45026 0 4343 -486.45026 -486.45026 0.00025000629 0.00048593208 0.00037453187 -0.00011044507 -486.45026 0 Loop time of 42.5249 on 1 procs for 2015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.501881435 -486.450257085 -486.450257085 Force two-norm initial, final = 19.5995 2.17476e-06 Force max component initial, final = 15.2115 3.84813e-07 Final line search alpha, max atom move = 1 3.84813e-07 Iterations, force evaluations = 2015 4028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.884 | 34.884 | 34.884 | 0.0 | 82.03 Neigh | 3.673 | 3.673 | 3.673 | 0.0 | 8.64 Comm | 1.4883 | 1.4883 | 1.4883 | 0.0 | 3.50 Output | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.458 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 465 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4343 -486.05692 -486.05692 838.03697 -5794.7633 4591.5292 3717.3451 -486.05692 0 4400 -486.09155 -486.09155 -112.41324 -119.24186 -164.27029 -53.727564 -486.09155 0 4500 -486.09204 -486.09204 -19.006021 30.103652 -67.201077 -19.920638 -486.09204 0 4600 -486.09208 -486.09208 -4.7557277 -14.659201 -0.37611747 0.76813503 -486.09208 0 4700 -486.09209 -486.09209 6.6242792 22.352263 -3.6680747 1.1886496 -486.09209 0 4800 -486.09209 -486.09209 -0.045973068 -0.25045456 -0.075705548 0.18824091 -486.09209 0 4900 -486.09209 -486.09209 0.0013748889 0.004930099 0.0034192855 -0.0042247177 -486.09209 0 4955 -486.09209 -486.09209 -0.00042914333 -0.0009369526 -8.5862584e-08 -0.00035039153 -486.09209 0 Loop time of 12.9643 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.056916746 -486.092089091 -486.092089091 Force two-norm initial, final = 6.65022 9.26667e-07 Force max component initial, final = 4.60347 7.46233e-07 Final line search alpha, max atom move = 1 7.46233e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 84.89 Neigh | 1.0014 | 1.0014 | 1.0014 | 0.0 | 7.72 Comm | 0.3201 | 0.3201 | 0.3201 | 0.0 | 2.47 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.17 Other | | 0.6154 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 129 Dangerous builds = 72 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4955 -486.0918 -486.0918 0.85945415 -1.6771675 1.7635976 2.4919323 -486.0918 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 4955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4955 -486.0918 -486.0918 0.85945415 -1.6771675 1.7635976 2.4919323 -486.0918 0 5000 -486.0918 -486.0918 0.0075633225 -0.011247959 -0.0019738863 0.035911813 -486.0918 0 5094 -486.0918 -486.0918 0.00089760861 0.0016325773 0.00044977622 0.00061047234 -486.0918 0 Loop time of 2.66508 on 1 procs for 139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091803897 -486.091803957 -486.091803957 Force two-norm initial, final = 0.00310428 3.61891e-06 Force max component initial, final = 0.00198049 1.29751e-06 Final line search alpha, max atom move = 1 1.29751e-06 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3879 | 2.3879 | 2.3879 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051693 | 0.051693 | 0.051693 | 0.0 | 1.94 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Other | | 0.2252 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094 -486.09166 -486.09166 0.56372211 -0.19079388 0.75362411 1.1283361 -486.09166 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 5094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5094 -486.09166 -486.09166 0.56372211 -0.19079388 0.75362411 1.1283361 -486.09166 0 5100 -486.09166 -486.09166 -0.17146391 1.5610223 -0.62831416 -1.4470999 -486.09166 0 5200 -486.09166 -486.09166 0.00067475793 -0.0028900611 -0.0062320213 0.011146356 -486.09166 0 5300 -486.09166 -486.09166 0.00019825896 0.00043677325 0.00067006068 -0.00051205704 -486.09166 0 5400 -486.09166 -486.09166 -3.6475727e-06 -2.241785e-06 1.2348517e-06 -9.9357849e-06 -486.09166 0 5500 -486.09166 -486.09166 -1.1246978e-07 2.334383e-07 4.2470699e-07 -9.9555463e-07 -486.09166 0 5600 -486.09166 -486.09166 -2.0563414e-08 -1.6309353e-08 -6.1493365e-08 1.6112475e-08 -486.09166 0 5678 -486.09166 -486.09166 4.3942384e-09 8.0448617e-09 -2.5843286e-10 5.3962863e-09 -486.09166 0 Loop time of 11.2277 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091660502 -486.091660553 -486.091660553 Force two-norm initial, final = 0.00169434 1.22425e-11 Force max component initial, final = 0.000896756 6.39374e-12 Final line search alpha, max atom move = 1 6.39374e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 91.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 1.47 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.7422 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -486.09166 -486.09166 0.26569911 1.291448 -0.25722012 -0.23713059 -486.09166 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 5678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5678 -486.09166 -486.09166 0.26569911 1.291448 -0.25722012 -0.23713059 -486.09166 0 5700 -486.09166 -486.09166 0.019850705 -0.040531368 -0.032184902 0.13226838 -486.09166 0 5800 -486.09166 -486.09166 0.012931174 0.042513945 -0.0038438811 0.00012345691 -486.09166 0 5900 -486.09166 -486.09166 0.00070127888 0.00043028269 0.00036790809 0.0013056459 -486.09166 0 6000 -486.09166 -486.09166 1.0873198e-06 -4.7403142e-06 2.9408417e-06 5.0614321e-06 -486.09166 0 6050 -486.09166 -486.09166 9.5672289e-08 -2.9212154e-07 9.4286022e-07 -3.6372182e-07 -486.09166 0 Loop time of 7.13286 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 = -486.091658861 -486.09165891 -486.09165891 Force two-norm initial, final = 0.00167533 8.4447e-10 Force max component initial, final = 0.00102639 7.49348e-10 Final line search alpha, max atom move = 1 7.49348e-10 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5405 | 6.5405 | 6.5405 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19274 | 0.19274 | 0.19274 | 0.0 | 2.70 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.01 Other | | 0.3987 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6050 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6050 -486.0918 -486.0918 -0.031303032 2.7749953 -1.267463 -1.6014414 -486.0918 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 6050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6050 -486.0918 -486.0918 -0.031303032 2.7749953 -1.267463 -1.6014414 -486.0918 0 6100 -486.0918 -486.0918 -0.12528239 -0.1163965 -0.13059409 -0.12885658 -486.0918 0 6200 -486.0918 -486.0918 -0.055043881 0.083846915 0.02281067 -0.27178923 -486.0918 0 6300 -486.0918 -486.0918 -0.0039267681 0.0046599386 -0.0014647986 -0.014975444 -486.0918 0 6400 -486.0918 -486.0918 -0.0035912925 -0.0020942695 -0.0036069656 -0.0050726425 -486.0918 0 6500 -486.0918 -486.0918 -2.325818e-08 -1.1487793e-07 9.8590334e-08 -5.3486942e-08 -486.0918 0 6600 -486.0918 -486.0918 1.0026797e-08 -2.7638726e-08 2.0438724e-08 3.7280392e-08 -486.0918 0 6685 -486.0918 -486.0918 -1.1440505e-09 3.1472956e-09 -5.8212546e-09 -7.5819246e-10 -486.0918 0 Loop time of 12.215 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091798919 -486.091798976 -486.091798976 Force two-norm initial, final = 0.00307226 5.68139e-12 Force max component initial, final = 0.00220546 4.6265e-12 Final line search alpha, max atom move = 1 4.6265e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 1.02 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 1.052 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6685 -486.09171 -486.09171 0.052840725 -1.5733357 0.76030995 0.97154794 -486.09171 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 6685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6685 -486.09171 -486.09171 0.052840725 -1.5733357 0.76030995 0.97154794 -486.09171 0 6700 -486.09171 -486.09171 0.0018423146 -0.0064324806 -0.056599328 0.068558752 -486.09171 0 6800 -486.09171 -486.09171 -0.00068553261 -0.00076708665 -0.00025886755 -0.0010306436 -486.09171 0 6900 -486.09171 -486.09171 -2.0633935e-07 -4.6334316e-06 3.6281399e-06 3.8627362e-07 -486.09171 0 6988 -486.09171 -486.09171 -1.4676664e-07 -6.0459564e-08 -3.3055396e-07 -4.9286402e-08 -486.09171 0 Loop time of 5.86638 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091711221 -486.091711236 -486.091711236 Force two-norm initial, final = 0.00174281 2.79017e-10 Force max component initial, final = 0.00125042 2.62711e-10 Final line search alpha, max atom move = 1 2.62711e-10 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4645 | 5.4645 | 5.4645 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 2.37 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Other | | 0.2622 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6988 -486.09166 -486.09166 -0.021387287 -1.2024771 0.50774651 0.63056868 -486.09166 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 6988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6988 -486.09166 -486.09166 -0.021387287 -1.2024771 0.50774651 0.63056868 -486.09166 0 7000 -486.09166 -486.09166 -0.0080274971 -0.096963997 -0.079396704 0.15227821 -486.09166 0 7100 -486.09166 -486.09166 0.039829123 -0.04169528 0.014798043 0.14638461 -486.09166 0 7200 -486.09166 -486.09166 3.296001e-05 -5.8982696e-05 9.4263356e-05 6.3599371e-05 -486.09166 0 7300 -486.09166 -486.09166 -2.6111515e-06 -6.7478146e-05 4.2183538e-05 1.7461154e-05 -486.09166 0 7400 -486.09166 -486.09166 -9.1754799e-08 3.9992966e-07 -3.2577161e-07 -3.4942245e-07 -486.09166 0 7475 -486.09166 -486.09166 3.0983111e-09 -2.6764142e-08 -4.5747742e-09 4.0633849e-08 -486.09166 0 Loop time of 9.38702 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091658897 -486.091658911 -486.091658911 Force two-norm initial, final = 0.00133774 4.84867e-11 Force max component initial, final = 0.000955681 3.22942e-11 Final line search alpha, max atom move = 1 3.22942e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6251 | 8.6251 | 8.6251 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 1.07 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.041849 | 0.041849 | 0.041849 | 0.0 | 0.45 Other | | 0.6198 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -486.09164 -486.09164 -0.09564494 -0.83155542 0.25516463 0.28945597 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -486.09164 -486.09164 -0.09564494 -0.83155542 0.25516463 0.28945597 -486.09164 0 7500 -486.09164 -486.09164 -0.077280974 0.00067444688 -0.21661161 -0.015905759 -486.09164 0 7600 -486.09164 -486.09164 0.0016681184 -0.0061645943 0.0057924513 0.0053764983 -486.09164 0 7700 -486.09164 -486.09164 0.00039229716 0.00059276017 5.8479589e-05 0.00052565172 -486.09164 0 7800 -486.09164 -486.09164 4.0898654e-08 5.8357238e-06 4.9269306e-06 -1.0639958e-05 -486.09164 0 7900 -486.09164 -486.09164 4.6937847e-08 2.5872915e-07 3.2442614e-07 -4.4234174e-07 -486.09164 0 7922 -486.09164 -486.09164 8.7800233e-09 5.7435004e-09 7.7565122e-09 1.2840057e-08 -486.09164 0 Loop time of 8.60921 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642 -486.091642013 -486.091642013 Force two-norm initial, final = 0.000979774 1.90189e-11 Force max component initial, final = 0.000660887 1.02048e-11 Final line search alpha, max atom move = 1 1.02048e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9001 | 7.9001 | 7.9001 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18667 | 0.18667 | 0.18667 | 0.0 | 2.17 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.01 Other | | 0.5213 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7922 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7922 -486.09166 -486.09166 -0.16992087 -0.4605954 0.0025707154 -0.051737936 -486.09166 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 7922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7922 -486.09166 -486.09166 -0.16992087 -0.4605954 0.0025707154 -0.051737936 -486.09166 0 8000 -486.09166 -486.09166 -0.0051621 -0.063820312 0.0090874079 0.039246604 -486.09166 0 8100 -486.09166 -486.09166 -0.00046579233 -0.00070684295 -0.00020010243 -0.00049043162 -486.09166 0 8200 -486.09166 -486.09166 -1.6053998e-07 -9.7482863e-07 2.2705506e-06 -1.7773419e-06 -486.09166 0 8300 -486.09166 -486.09166 -1.6321002e-09 1.1923734e-07 -1.8861775e-08 -1.0527187e-07 -486.09166 0 8400 -486.09166 -486.09166 3.8759217e-09 4.5278482e-09 3.8208951e-09 3.2790219e-09 -486.09166 0 8451 -486.09166 -486.09166 -8.2354391e-09 -1.0158378e-08 -1.3987457e-08 -5.6048255e-10 -486.09166 0 Loop time of 10.1645 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091660541 -486.091660553 -486.091660553 Force two-norm initial, final = 0.000740909 1.39648e-11 Force max component initial, final = 0.000366063 1.11167e-11 Final line search alpha, max atom move = 1 1.11167e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2246 | 9.2246 | 9.2246 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35603 | 0.35603 | 0.35603 | 0.0 | 3.50 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.01 Other | | 0.5825 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8451 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8451 -486.09165 -486.09165 0.094262095 0.18384017 0.030352626 0.068593486 -486.09165 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 8451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8451 -486.09165 -486.09165 0.094262095 0.18384017 0.030352626 0.068593486 -486.09165 0 8500 -486.09165 -486.09165 -0.0016862229 -0.0025931967 -0.012162455 0.0096969832 -486.09165 0 8600 -486.09165 -486.09165 2.1955329e-05 2.5126804e-05 1.9256473e-05 2.1482711e-05 -486.09165 0 8696 -486.09165 -486.09165 -1.0087429e-08 -8.2446596e-08 7.2878256e-08 -2.0693948e-08 -486.09165 0 Loop time of 4.7179 on 1 procs for 245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.09164685 -486.091646853 -486.091646853 Force two-norm initial, final = 0.000357621 1.23642e-10 Force max component initial, final = 0.000146109 6.55253e-11 Final line search alpha, max atom move = 1 6.55253e-11 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2725 | 4.2725 | 4.2725 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11775 | 0.11775 | 0.11775 | 0.0 | 2.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.01 Other | | 0.3271 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8696 -486.09164 -486.09164 0.075691715 0.27658213 -0.032796228 -0.016710758 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 8696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8696 -486.09164 -486.09164 0.075691715 0.27658213 -0.032796228 -0.016710758 -486.09164 0 8700 -486.09164 -486.09164 0.0046209947 0.010509562 -0.0080130383 0.01136646 -486.09164 0 8800 -486.09164 -486.09164 0.0002541258 7.2659313e-05 0.0031775787 -0.0024878606 -486.09164 0 8900 -486.09164 -486.09164 1.1217678e-05 1.3091513e-05 6.5330983e-06 1.4028422e-05 -486.09164 0 9000 -486.09164 -486.09164 1.5921185e-09 1.0191766e-08 -6.6824053e-09 1.2669949e-09 -486.09164 0 9024 -486.09164 -486.09164 -4.221068e-09 -6.7482786e-09 -1.5510329e-08 9.5954034e-09 -486.09164 0 Loop time of 6.31242 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.09164201 -486.091642013 -486.091642013 Force two-norm initial, final = 0.000391247 2.05316e-11 Force max component initial, final = 0.000219816 1.2327e-11 Final line search alpha, max atom move = 1 1.2327e-11 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8512 | 5.8512 | 5.8512 | 0.0 | 92.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 1.65 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.01 Other | | 0.3565 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9024 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9024 -486.09165 -486.09165 0.057122699 0.36932083 -0.095943818 -0.10200892 -486.09165 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 9024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9024 -486.09165 -486.09165 0.057122699 0.36932083 -0.095943818 -0.10200892 -486.09165 0 9100 -486.09165 -486.09165 0.0015744778 -0.00023599178 0.0038609753 0.0010984498 -486.09165 0 9200 -486.09165 -486.09165 5.3934487e-05 6.5347825e-05 6.0657745e-05 3.579789e-05 -486.09165 0 9300 -486.09165 -486.09165 1.0238046e-07 -1.2157402e-07 6.200823e-08 3.6670716e-07 -486.09165 0 9400 -486.09165 -486.09165 -1.3069943e-07 -2.3603947e-07 -3.3959811e-08 -1.22099e-07 -486.09165 0 9500 -486.09165 -486.09165 -8.501381e-09 -2.3920737e-08 5.6390546e-09 -7.2224601e-09 -486.09165 0 9528 -486.09165 -486.09165 -1.7759002e-09 6.1171098e-09 -1.4772534e-08 3.3277238e-09 -486.09165 0 Loop time of 9.70853 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091646029 -486.091646033 -486.091646033 Force two-norm initial, final = 0.000452133 1.32057e-11 Force max component initial, final = 0.000293521 1.17406e-11 Final line search alpha, max atom move = 1 1.17406e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8296 | 8.8296 | 8.8296 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2365 | 0.2365 | 0.2365 | 0.0 | 2.44 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.22 Other | | 0.6207 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9528 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9528 -486.09164 -486.09164 -0.026236158 -0.19627478 0.055881527 0.061684776 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 9528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9528 -486.09164 -486.09164 -0.026236158 -0.19627478 0.055881527 0.061684776 -486.09164 0 9600 -486.09164 -486.09164 0.00016186207 0.0076700289 -0.0019612491 -0.0052231935 -486.09164 0 9700 -486.09164 -486.09164 5.4272447e-06 6.3309954e-06 4.8696388e-06 5.0810998e-06 -486.09164 0 9800 -486.09164 -486.09164 2.7227373e-08 1.7724484e-08 1.3735267e-08 5.0222367e-08 -486.09164 0 9890 -486.09164 -486.09164 6.4575754e-09 5.640877e-09 2.046464e-09 1.1685385e-08 -486.09164 0 Loop time of 6.94039 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642915 -486.091642915 -486.091642915 Force two-norm initial, final = 0.000235259 1.46873e-11 Force max component initial, final = 0.000155991 9.28708e-12 Final line search alpha, max atom move = 1 9.28708e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3467 | 6.3467 | 6.3467 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20041 | 0.20041 | 0.20041 | 0.0 | 2.89 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.01 Other | | 0.3924 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9890 -486.09164 -486.09164 -0.030878209 -0.17309039 0.040094705 0.040361059 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 9890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9890 -486.09164 -486.09164 -0.030878209 -0.17309039 0.040094705 0.040361059 -486.09164 0 9900 -486.09164 -486.09164 0.010370061 0.0094454312 0.011085019 0.010579733 -486.09164 0 9914 -486.09164 -486.09164 0.059351199 0.022663341 0.054118786 0.10127147 -486.09164 0 Loop time of 0.471541 on 1 procs for 24 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642012 -486.091642013 -486.091642013 Force two-norm initial, final = 0.000217465 9.33822e-05 Force max component initial, final = 0.000137565 8.04865e-05 Final line search alpha, max atom move = 1 8.04865e-05 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41124 | 0.41124 | 0.41124 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018233 | 0.018233 | 0.018233 | 0.0 | 3.87 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Other | | 0.04198 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9914 -486.09164 -486.09164 0.023830889 -0.12724327 0.078427263 0.12030867 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 9914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9914 -486.09164 -486.09164 0.023830889 -0.12724327 0.078427263 0.12030867 -486.09164 0 10000 -486.09164 -486.09164 0.016291611 0.010783727 0.025882099 0.012209007 -486.09164 0 10100 -486.09164 -486.09164 4.9145172e-08 -1.2030777e-06 7.1988875e-07 6.3062443e-07 -486.09164 0 10200 -486.09164 -486.09164 9.1119349e-08 -1.6269503e-08 1.0539992e-07 1.8422763e-07 -486.09164 0 10240 -486.09164 -486.09164 4.6557549e-08 1.2782095e-08 -3.9284883e-08 1.6617544e-07 -486.09164 0 Loop time of 6.23399 on 1 procs for 326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091643325 -486.091643325 -486.091643325 Force two-norm initial, final = 0.000222542 1.36786e-10 Force max component initial, final = 0.000101128 1.3207e-10 Final line search alpha, max atom move = 1 1.3207e-10 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7212 | 5.7212 | 5.7212 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 1.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.01 Other | | 0.4044 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10240 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -486.09164 -486.09164 0.018341626 0.072049176 -0.010176501 -0.0068477965 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 10240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10240 -486.09164 -486.09164 0.018341626 0.072049176 -0.010176501 -0.0068477965 -486.09164 0 10300 -486.09164 -486.09164 0.00020217183 0.00067486579 -0.00035059331 0.00028224299 -486.09164 0 10400 -486.09164 -486.09164 1.3303433e-06 2.579319e-06 4.2195201e-07 9.8975891e-07 -486.09164 0 10500 -486.09164 -486.09164 -1.1523361e-08 -6.7756674e-09 -1.449541e-08 -1.3299006e-08 -486.09164 0 10523 -486.09164 -486.09164 2.0212614e-09 2.1035828e-09 -3.8413019e-10 4.3443315e-09 -486.09164 0 Loop time of 5.43473 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642392 -486.091642392 -486.091642392 Force two-norm initial, final = 9.93959e-05 8.10002e-12 Force max component initial, final = 5.72618e-05 3.4527e-12 Final line search alpha, max atom move = 1 3.4527e-12 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9378 | 4.9378 | 4.9378 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21857 | 0.21857 | 0.21857 | 0.0 | 4.02 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.01 Other | | 0.2776 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10523 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10523 -486.09164 -486.09164 0.017180987 0.077845423 -0.014123222 -0.012179239 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 10523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10523 -486.09164 -486.09164 0.017180987 0.077845423 -0.014123222 -0.012179239 -486.09164 0 10600 -486.09164 -486.09164 -0.00021591218 0.0021912008 -0.0033585598 0.00051962245 -486.09164 0 10692 -486.09164 -486.09164 -4.7256192e-07 2.3029297e-06 -4.3355617e-06 6.1494625e-07 -486.09164 0 Loop time of 3.27015 on 1 procs for 169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642013 -486.091642013 -486.091642013 Force two-norm initial, final = 0.000102858 3.96129e-09 Force max component initial, final = 6.18684e-05 3.44573e-09 Final line search alpha, max atom move = 1 3.44573e-09 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9543 | 2.9543 | 2.9543 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070772 | 0.070772 | 0.070772 | 0.0 | 2.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.51 Other | | 0.2283 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10692 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10692 -486.09164 -486.09164 0.016019943 0.083643923 -0.018074296 -0.017509798 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 10692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10692 -486.09164 -486.09164 0.016019943 0.083643923 -0.018074296 -0.017509798 -486.09164 0 10700 -486.09164 -486.09164 0.0041151684 0.061174439 -0.094466777 0.045637843 -486.09164 0 10753 -486.09164 -486.09164 -0.00015469713 0.00085703933 0.0001147127 -0.0014358434 -486.09164 0 Loop time of 1.17726 on 1 procs for 61 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642187 -486.091642187 -486.091642187 Force two-norm initial, final = 0.000106689 3.49597e-06 Force max component initial, final = 6.64769e-05 1.14115e-06 Final line search alpha, max atom move = 1 1.14115e-06 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049858 | 0.0049858 | 0.0049858 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Other | | 0.08675 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10753 -486.09164 -486.09164 -0.0080195793 -0.041689652 0.0096440295 0.0079868845 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 10753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10753 -486.09164 -486.09164 -0.0080195793 -0.041689652 0.0096440295 0.0079868845 -486.09164 0 10800 -486.09164 -486.09164 0.0082845132 0.012241157 0.012804276 -0.00019189345 -486.09164 0 10883 -486.09164 -486.09164 1.1448711e-07 4.2675178e-07 3.0996973e-07 -3.9326017e-07 -486.09164 0 Loop time of 2.51799 on 1 procs for 130 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642031 -486.091642031 -486.091642031 Force two-norm initial, final = 5.32522e-05 1.35611e-09 Force max component initial, final = 3.31333e-05 3.39165e-10 Final line search alpha, max atom move = 1 3.39165e-10 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2954 | 2.2954 | 2.2954 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047208 | 0.047208 | 0.047208 | 0.0 | 1.87 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Other | | 0.1751 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10883 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10883 -486.09164 -486.09164 -0.0081549041 -0.041097234 0.0085429543 0.0080895676 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 10883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10883 -486.09164 -486.09164 -0.0081549041 -0.041097234 0.0085429543 0.0080895676 -486.09164 0 10900 -486.09164 -486.09164 0.023825864 0.028935993 0.03156941 0.010972188 -486.09164 0 11000 -486.09164 -486.09164 1.7778826e-06 -6.3656757e-06 6.1030423e-06 5.5962813e-06 -486.09164 0 11100 -486.09164 -486.09164 1.3795124e-07 2.2595175e-07 2.0332851e-07 -1.5426525e-08 -486.09164 0 11200 -486.09164 -486.09164 -1.2961307e-08 -2.8850301e-09 -2.047069e-08 -1.5528201e-08 -486.09164 0 11295 -486.09164 -486.09164 6.38847e-09 1.9334418e-09 6.8096338e-09 1.0422334e-08 -486.09164 0 Loop time of 7.97464 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642013 -486.091642013 -486.091642013 Force two-norm initial, final = 5.28497e-05 1.03232e-11 Force max component initial, final = 3.26624e-05 8.28326e-12 Final line search alpha, max atom move = 1 8.28326e-12 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3405 | 7.3405 | 7.3405 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13514 | 0.13514 | 0.13514 | 0.0 | 1.69 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.01 Other | | 0.498 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11295 -486.09164 -486.09164 -0.008445155 -0.039648606 0.0075559644 0.0067571764 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 11295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11295 -486.09164 -486.09164 -0.008445155 -0.039648606 0.0075559644 0.0067571764 -486.09164 0 11300 -486.09164 -486.09164 -0.025700726 -0.035281421 -0.025671125 -0.016149632 -486.09164 0 11400 -486.09164 -486.09164 0.00010013122 0.00010324329 0.00012139961 7.5750768e-05 -486.09164 0 11500 -486.09164 -486.09164 -1.9138303e-08 -9.3483387e-09 -1.4586234e-07 9.7795767e-08 -486.09164 0 11600 -486.09164 -486.09164 3.7323018e-08 5.2240374e-08 2.4185573e-08 3.5543109e-08 -486.09164 0 11605 -486.09164 -486.09164 3.1738249e-09 -1.9545726e-08 -6.5456864e-09 3.5612887e-08 -486.09164 0 Loop time of 5.98606 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642133 -486.091642133 -486.091642133 Force two-norm initial, final = 5.18922e-05 3.99535e-11 Force max component initial, final = 3.15111e-05 2.83037e-11 Final line search alpha, max atom move = 1 2.83037e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4359 | 5.4359 | 5.4359 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 1.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.01 Other | | 0.4469 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11605 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11605 -486.09164 -486.09164 0.0042589163 0.01964281 -0.0036543986 -0.0032116623 -486.09164 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 11605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11605 -486.09164 -486.09164 0.0042589163 0.01964281 -0.0036543986 -0.0032116623 -486.09164 0 11686 -486.09164 -486.09164 -1.6046216e-05 -1.7537834e-05 -1.664124e-05 -1.3959574e-05 -486.09164 0 Loop time of 1.57902 on 1 procs for 81 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642056 -486.091642056 -486.091642056 Force two-norm initial, final = 2.58296e-05 7.72189e-08 Force max component initial, final = 1.56113e-05 1.73573e-08 Final line search alpha, max atom move = 1 1.73573e-08 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4116 | 1.4116 | 1.4116 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047428 | 0.047428 | 0.047428 | 0.0 | 3.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Other | | 0.1198 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11686 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11686 -486.09164 -486.09164 0.0041703312 0.019987557 -0.0039177052 -0.0035588577 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 11686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11686 -486.09164 -486.09164 0.0041703312 0.019987557 -0.0039177052 -0.0035588577 -486.09164 0 11700 -486.09164 -486.09164 0.00077531969 0.0011703673 0.00032024383 0.00083534793 -486.09164 0 11800 -486.09164 -486.09164 3.5986961e-06 1.4081873e-06 -6.0259294e-06 1.541383e-05 -486.09164 0 11900 -486.09164 -486.09164 2.9457582e-08 -4.8512148e-09 5.0597337e-08 4.2626623e-08 -486.09164 0 11957 -486.09164 -486.09164 1.0545032e-09 1.3263963e-09 -4.8627512e-10 2.3233884e-09 -486.09164 0 Loop time of 5.20867 on 1 procs for 271 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642013 -486.091642013 -486.091642013 Force two-norm initial, final = 2.6044e-05 4.29259e-12 Force max component initial, final = 1.58853e-05 1.84654e-12 Final line search alpha, max atom move = 1 1.84654e-12 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7199 | 4.7199 | 4.7199 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07869 | 0.07869 | 0.07869 | 0.0 | 1.51 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.40 Other | | 0.389 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11957 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11957 -486.09164 -486.09164 0.0041138428 0.020367358 -0.0041477356 -0.0038780938 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 11957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11957 -486.09164 -486.09164 0.0041138428 0.020367358 -0.0041477356 -0.0038780938 -486.09164 0 12000 -486.09164 -486.09164 -0.00066580963 0.004857518 0.0037620424 -0.010616989 -486.09164 0 12100 -486.09164 -486.09164 2.1086036e-07 6.5727461e-07 -3.0447041e-07 2.7977686e-07 -486.09164 0 12168 -486.09164 -486.09164 2.71604e-08 5.8121161e-08 8.1317784e-09 1.5228259e-08 -486.09164 0 Loop time of 4.07665 on 1 procs for 211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642005 -486.091642005 -486.091642005 Force two-norm initial, final = 2.6303e-05 5.03814e-11 Force max component initial, final = 1.61872e-05 4.61924e-11 Final line search alpha, max atom move = 1 4.61924e-11 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7025 | 3.7025 | 3.7025 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094753 | 0.094753 | 0.094753 | 0.0 | 2.32 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.01 Other | | 0.2789 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12168 -486.09164 -486.09164 0.0040413334 0.020729677 -0.0043943986 -0.0042112777 -486.09164 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 12168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12168 -486.09164 -486.09164 0.0040413334 0.020729677 -0.0043943986 -0.0042112777 -486.09164 0 12200 -486.09164 -486.09164 0.00012833495 0.0036956831 0.0031223215 -0.0064329997 -486.09164 0 12300 -486.09164 -486.09164 1.8129024e-06 -8.2376472e-07 2.7730576e-06 3.4894142e-06 -486.09164 0 12400 -486.09164 -486.09164 -1.1533048e-08 3.4917966e-09 -2.0083187e-08 -1.8007754e-08 -486.09164 0 12431 -486.09164 -486.09164 -5.1513745e-09 -1.3298942e-08 -9.8835789e-09 7.7283978e-09 -486.09164 0 Loop time of 5.05219 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642031 -486.091642031 -486.091642031 Force two-norm initial, final = 2.65478e-05 1.53078e-11 Force max component initial, final = 1.64751e-05 1.05695e-11 Final line search alpha, max atom move = 1 1.05695e-11 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6426 | 4.6426 | 4.6426 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082391 | 0.082391 | 0.082391 | 0.0 | 1.63 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.041289 | 0.041289 | 0.041289 | 0.0 | 0.82 Other | | 0.2858 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12431 -486.09164 -486.09164 -0.0020115751 -0.010410191 0.0022280904 0.0021473749 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 12431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12431 -486.09164 -486.09164 -0.0020115751 -0.010410191 0.0022280904 0.0021473749 -486.09164 0 12500 -486.09164 -486.09164 -0.0001160515 -5.4765625e-05 -2.204222e-05 -0.00027134666 -486.09164 0 12600 -486.09164 -486.09164 -2.7806554e-09 -1.7516912e-08 -2.093081e-09 1.1268027e-08 -486.09164 0 12626 -486.09164 -486.09164 -1.3450679e-08 -6.0508128e-09 -5.3112557e-09 -2.8989969e-08 -486.09164 0 Loop time of 3.77232 on 1 procs for 195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642013 -486.091642013 -486.091642013 Force two-norm initial, final = 1.3305e-05 2.60092e-11 Force max component initial, final = 8.27361e-06 2.30401e-11 Final line search alpha, max atom move = 1 2.30401e-11 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3956 | 3.3956 | 3.3956 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076792 | 0.076792 | 0.076792 | 0.0 | 2.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.01 Other | | 0.2994 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12626 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12626 -486.09164 -486.09164 -0.0020297172 -0.010319618 0.0021664268 0.0020640401 -486.09164 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 12626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12626 -486.09164 -486.09164 -0.0020297172 -0.010319618 0.0021664268 0.0020640401 -486.09164 0 12700 -486.09164 -486.09164 -1.507911e-05 5.4258585e-05 -3.4408968e-05 -6.5086946e-05 -486.09164 0 12800 -486.09164 -486.09164 -7.2144776e-09 -1.7129625e-08 8.4249948e-10 -5.3563072e-09 -486.09164 0 12815 -486.09164 -486.09164 -6.4125689e-09 -7.6878648e-09 -3.5678095e-09 -7.9820325e-09 -486.09164 0 Loop time of 3.64847 on 1 procs for 189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642005 -486.091642005 -486.091642005 Force two-norm initial, final = 1.32431e-05 1.31894e-11 Force max component initial, final = 8.20162e-06 6.3438e-12 Final line search alpha, max atom move = 1 6.3438e-12 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3554 | 3.3554 | 3.3554 | 0.0 | 91.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 2.98 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Other | | 0.1837 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12815 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12815 -486.09164 -486.09164 -0.0020478441 -0.010229054 0.0021047606 0.0019807615 -486.09164 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: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 12815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12815 -486.09164 -486.09164 -0.0020478441 -0.010229054 0.0021047606 0.0019807615 -486.09164 0 12900 -486.09164 -486.09164 -1.2206177e-06 -5.0872047e-06 2.7372086e-06 -1.311857e-06 -486.09164 0 13000 -486.09164 -486.09164 4.9883588e-09 -2.5752669e-08 2.6889182e-08 1.3828564e-08 -486.09164 0 13052 -486.09164 -486.09164 -4.7349542e-08 -8.2044529e-08 6.9039554e-08 -1.2904365e-07 -486.09164 0 Loop time of 4.58149 on 1 procs for 237 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.091642004 -486.091642004 -486.091642004 Force two-norm initial, final = 1.31819e-05 1.3551e-10 Force max component initial, final = 8.12965e-06 1.02559e-10 Final line search alpha, max atom move = 1 1.02559e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1428 | 4.1428 | 4.1428 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 2.56 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.01 Other | | 0.3209 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 Created orthogonal box = (0 0 0) to (4.32008 2.4942 118.117) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7601 4.9884 6.10951 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -484.53458 -484.53458 3925.2522 -3704.4709 -3704.4709 19184.698 -484.53458 0 100 -485.34164 -485.34164 8.5432603 102.67543 -241.11887 164.07323 -485.34164 0 200 -485.34902 -485.34902 27.1702 1.5125471 48.490167 31.507886 -485.34902 0 300 -485.63512 -485.63512 -508.69291 -909.10866 -76.407605 -540.56245 -485.63512 0 400 -486.24338 -486.24338 -1073.2291 1487.1721 -822.02909 -3884.8302 -486.24338 0 500 -486.35884 -486.35884 -377.64697 -108.30728 -118.71252 -905.9211 -486.35884 0 600 -486.41585 -486.41585 -164.85885 -269.76081 -73.863585 -150.95215 -486.41585 0 700 -486.44009 -486.44009 -80.038098 152.49934 -326.47866 -66.134979 -486.44009 0 800 -486.44987 -486.44987 -266.77971 -587.61794 -480.30709 267.58591 -486.44987 0 900 -486.45431 -486.45431 -23.194229 -49.267183 -3.1013205 -17.214182 -486.45431 0 1000 -486.4579 -486.4579 -52.170262 54.436006 -191.68336 -19.26343 -486.4579 0 1100 -486.46797 -486.46797 5.5552386 19.418278 -4.7181409 1.9655784 -486.46797 0 1200 -486.46858 -486.46858 110.9098 -72.136215 237.64727 167.21835 -486.46858 0 1300 -486.46893 -486.46893 -15.440555 -4.2621437 -25.150909 -16.908613 -486.46893 0 1400 -486.46897 -486.46897 -40.517797 -56.436889 -55.436269 -9.6802326 -486.46897 0 1500 -486.46903 -486.46903 -22.484961 -18.730323 -17.993112 -30.731449 -486.46903 0 1600 -486.46904 -486.46904 -2.4483635 0.73595797 1.5659226 -9.6469711 -486.46904 0 1700 -486.46904 -486.46904 -1.1670872 -2.1549558 -0.44209714 -0.90420869 -486.46904 0 1800 -486.46904 -486.46904 0.41967021 -0.21867511 0.36986983 1.1078159 -486.46904 0 1900 -486.46904 -486.46904 -0.83005022 -1.4220488 -0.53234623 -0.53575561 -486.46904 0 2000 -486.46904 -486.46904 0.10171769 -0.30082746 -2.0573788 2.6633593 -486.46904 0 2100 -486.46904 -486.46904 -0.027824337 0.046436073 -0.15268868 0.022779594 -486.46904 0 2200 -486.46904 -486.46904 -0.054393608 -0.067478421 -0.092506913 -0.0031954902 -486.46904 0 2300 -486.46904 -486.46904 -2.9887302e-06 0.00015961906 0.00011704299 -0.00028562824 -486.46904 0 2328 -486.46904 -486.46904 -0.0011382281 -0.0032291112 0.0041227351 -0.0043083084 -486.46904 0 Loop time of 52.2531 on 1 procs for 2328 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.534575215 -486.469043109 -486.469043109 Force two-norm initial, final = 17.4758 5.42663e-06 Force max component initial, final = 15.2398 3.42238e-06 Final line search alpha, max atom move = 1 3.42238e-06 Iterations, force evaluations = 2328 4656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.333 | 40.333 | 40.333 | 0.0 | 77.19 Neigh | 7.1995 | 7.1995 | 7.1995 | 0.0 | 13.78 Comm | 1.6193 | 1.6193 | 1.6193 | 0.0 | 3.10 Output | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.1 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 889 Dangerous builds = 505 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328 -484.50188 -484.50188 3950.5196 4432.3874 -11729.325 19148.496 -484.50188 0 2400 -486.05028 -486.05028 -631.13436 -2331.2964 -2453.6998 2891.5931 -486.05028 0 2500 -486.4273 -486.4273 306.86618 963.18429 92.676324 -135.26207 -486.4273 0 2600 -486.44558 -486.44558 -123.96364 -85.489192 -242.38269 -44.019049 -486.44558 0 2700 -486.44759 -486.44759 172.99427 110.82395 357.91921 50.239655 -486.44759 0 2800 -486.44911 -486.44911 12.305884 6.9327793 13.836776 16.148098 -486.44911 0 2900 -486.44986 -486.44986 26.997658 21.37165 43.375685 16.245639 -486.44986 0 3000 -486.44998 -486.44998 -9.2785237 16.603849 6.3295881 -50.769008 -486.44998 0 3100 -486.45017 -486.45017 4.4206175 -5.4618753 9.666734 9.0569939 -486.45017 0 3200 -486.4502 -486.4502 2.2321503 -1.091263 0.50898755 7.2787263 -486.4502 0 3300 -486.45022 -486.45022 -2.4709374 -2.1133191 -1.9482877 -3.3512053 -486.45022 0 3400 -486.45023 -486.45023 0.88160153 4.5732675 0.82435344 -2.7528164 -486.45023 0 3500 -486.45024 -486.45024 5.9325372 -2.501595 17.119649 3.179558 -486.45024 0 3600 -486.45025 -486.45025 -1.4321592 -6.9361128 -0.2531901 2.8928253 -486.45025 0 3700 -486.45026 -486.45026 0.34643383 0.20216495 -0.24540892 1.0825455 -486.45026 0 3800 -486.45026 -486.45026 -0.0039840121 -0.42592208 -0.23747322 0.65144327 -486.45026 0 3900 -486.45026 -486.45026 0.66419627 0.42597954 0.83239032 0.73421894 -486.45026 0 4000 -486.45026 -486.45026 0.051908989 0.031980628 0.051953609 0.07179273 -486.45026 0 4100 -486.45026 -486.45026 -0.50827432 -0.28430657 -0.76384431 -0.47667206 -486.45026 0 4200 -486.45026 -486.45026 -0.0027882723 -0.014683474 -0.0094498097 0.015768466 -486.45026 0 4300 -486.45026 -486.45026 -0.0010467367 0.0024866785 -0.011402184 0.0057752953 -486.45026 0 4343 -486.45026 -486.45026 0.00025000629 0.00048593208 0.00037453187 -0.00011044507 -486.45026 0 Loop time of 42.3696 on 1 procs for 2015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -484.501881435 -486.450257085 -486.450257085 Force two-norm initial, final = 19.5995 2.17476e-06 Force max component initial, final = 15.2115 3.84813e-07 Final line search alpha, max atom move = 1 3.84813e-07 Iterations, force evaluations = 2015 4028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.551 | 34.551 | 34.551 | 0.0 | 81.55 Neigh | 3.9596 | 3.9596 | 3.9596 | 0.0 | 9.35 Comm | 1.0692 | 1.0692 | 1.0692 | 0.0 | 2.52 Output | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.789 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 465 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4343 -486.44328 -486.44328 0.64595378 -20.963851 -33.819309 56.721022 -486.44328 0 4400 -486.44328 -486.44328 0.32048998 -0.24656724 -0.11338134 1.3214185 -486.44328 0 4500 -486.44328 -486.44328 0.18925484 -0.31157599 0.98508051 -0.10573999 -486.44328 0 4600 -486.44328 -486.44328 -0.014999416 -0.19669572 0.10276212 0.048935354 -486.44328 0 4700 -486.44328 -486.44328 0.0094108602 0.082100852 -0.063086846 0.0092185747 -486.44328 0 4800 -486.44328 -486.44328 0.00022746997 0.00022898725 0.00021310107 0.00024032159 -486.44328 0 4865 -486.44328 -486.44328 1.6230234e-05 1.2011839e-05 2.1711207e-05 1.4967657e-05 -486.44328 0 Loop time of 10.09 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.44327902 -486.443281257 -486.443281257 Force two-norm initial, final = 0.0551147 2.35296e-08 Force max component initial, final = 0.0450603 1.7248e-08 Final line search alpha, max atom move = 1 1.7248e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1781 | 9.1781 | 9.1781 | 0.0 | 90.96 Neigh | 0.043599 | 0.043599 | 0.043599 | 0.0 | 0.43 Comm | 0.32662 | 0.32662 | 0.32662 | 0.0 | 3.24 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.01 Other | | 0.5403 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4865 -486.05275 -486.05275 886.4502 -5778.5643 4667.1833 3770.7316 -486.05275 0 4900 -486.08664 -486.08664 -40.710187 -160.83868 -59.503819 98.211943 -486.08664 0 5000 -486.0883 -486.0883 6.195027 3.5764756 6.8327114 8.1758939 -486.0883 0 5100 -486.0883 -486.0883 -0.94459141 -0.58369976 -1.1259241 -1.1241504 -486.0883 0 5200 -486.0883 -486.0883 -0.39952604 -0.60620037 -0.053615983 -0.53876177 -486.0883 0 5300 -486.0883 -486.0883 0.11584238 0.18947966 0.098430805 0.059616667 -486.0883 0 5400 -486.0883 -486.0883 0.00065146869 -0.0017666398 -0.0066069954 0.010328041 -486.0883 0 5500 -486.0883 -486.0883 5.9523132e-05 9.6399057e-05 -0.00015672851 0.00023889885 -486.0883 0 5600 -486.0883 -486.0883 2.6770236e-06 2.8616125e-06 3.0534018e-06 2.1160565e-06 -486.0883 0 5700 -486.0883 -486.0883 7.8391483e-10 -3.945027e-10 7.2326238e-09 -4.4863766e-09 -486.0883 0 5800 -486.0883 -486.0883 8.8243082e-09 2.2248859e-08 9.7817309e-09 -5.5576652e-09 -486.0883 0 5811 -486.0883 -486.0883 -5.3718704e-09 -1.2175775e-09 -9.3444386e-09 -5.5535951e-09 -486.0883 0 Loop time of 18.8321 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.05275216 -486.088300519 -486.088300519 Force two-norm initial, final = 6.69353 9.1461e-12 Force max component initial, final = 4.59061 7.41445e-12 Final line search alpha, max atom move = 1 7.41445e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 89.32 Neigh | 0.45883 | 0.45883 | 0.45883 | 0.0 | 2.44 Comm | 0.37585 | 0.37585 | 0.37585 | 0.0 | 2.00 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 1.175 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5811 -486.08809 -486.08809 0.44711398 -2.1408807 1.4778278 2.0043948 -486.08809 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 5811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5811 -486.08809 -486.08809 0.44711398 -2.1408807 1.4778278 2.0043948 -486.08809 0 5900 -486.08809 -486.08809 -0.074000059 -0.067231025 -0.078736477 -0.076032675 -486.08809 0 6000 -486.08809 -486.08809 -8.3438613e-05 -0.00038657603 -0.00021583375 0.00035209394 -486.08809 0 6100 -486.08809 -486.08809 4.6649393e-06 1.8034222e-07 1.0953046e-05 2.8614296e-06 -486.08809 0 6198 -486.08809 -486.08809 -1.3716345e-07 1.7837525e-09 -2.5536153e-08 -3.8773796e-07 -486.08809 0 Loop time of 7.44591 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088091782 -486.08809184 -486.08809184 Force two-norm initial, final = 0.00295742 5.08688e-10 Force max component initial, final = 0.00170153 3.08166e-10 Final line search alpha, max atom move = 1 3.08166e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7643 | 6.7643 | 6.7643 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19355 | 0.19355 | 0.19355 | 0.0 | 2.60 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.01 Other | | 0.4871 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6198 -486.08802 -486.08802 0.15010369 -0.65948745 0.46890631 0.64089223 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 6198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6198 -486.08802 -486.08802 0.15010369 -0.65948745 0.46890631 0.64089223 -486.08802 0 6200 -486.08802 -486.08802 3.5169638 6.586807 0.98005096 2.9840334 -486.08802 0 6300 -486.08802 -486.08802 0.0070940745 -0.10032236 0.091988885 0.029615695 -486.08802 0 6400 -486.08802 -486.08802 0.00044624089 3.247967e-05 0.00056798011 0.0007382629 -486.08802 0 6500 -486.08802 -486.08802 1.512101e-05 3.2409153e-05 -3.0600022e-05 4.3553898e-05 -486.08802 0 6600 -486.08802 -486.08802 -8.3938293e-07 -4.5595212e-08 -1.7466727e-06 -7.2588091e-07 -486.08802 0 6700 -486.08802 -486.08802 1.2544586e-08 3.5334219e-08 -2.1041584e-08 2.3341123e-08 -486.08802 0 6728 -486.08802 -486.08802 -9.7842187e-09 -1.1353208e-08 -1.9835194e-08 1.8357462e-09 -486.08802 0 Loop time of 10.2025 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024701 -486.08802475 -486.08802475 Force two-norm initial, final = 0.00153124 1.95796e-11 Force max component initial, final = 0.000524147 1.57646e-11 Final line search alpha, max atom move = 1 1.57646e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2373 | 9.2373 | 9.2373 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 2.49 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.7099 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6728 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6728 -486.0881 -486.0881 -0.14697418 0.82200499 -0.54001121 -0.72291631 -486.0881 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: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 6728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6728 -486.0881 -486.0881 -0.14697418 0.82200499 -0.54001121 -0.72291631 -486.0881 0 6800 -486.0881 -486.0881 0.19642249 0.11225344 0.13498662 0.34202742 -486.0881 0 6900 -486.0881 -486.0881 0.0051463173 -0.055266272 -0.0032900861 0.073995309 -486.0881 0 7000 -486.0881 -486.0881 0.0011037259 0.0026277632 0.017484791 -0.016801377 -486.0881 0 7100 -486.0881 -486.0881 5.6197565e-07 4.5344313e-05 -4.912767e-05 5.4692844e-06 -486.0881 0 7115 -486.0881 -486.0881 -0.00011443449 -0.00011656229 -0.00011441539 -0.00011232579 -486.0881 0 Loop time of 7.42563 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088099236 -486.088099286 -486.088099286 Force two-norm initial, final = 0.00162019 1.91548e-07 Force max component initial, final = 0.000653313 9.26413e-08 Final line search alpha, max atom move = 1 9.26413e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9189 | 6.9189 | 6.9189 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 1.95 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.01 Other | | 0.3608 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7115 -486.08804 -486.08804 0.11057378 -0.59665778 0.39626641 0.53211271 -486.08804 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7115 -486.08804 -486.08804 0.11057378 -0.59665778 0.39626641 0.53211271 -486.08804 0 7194 -486.08804 -486.08804 -0.0044881789 -0.0020487521 0.02389904 -0.035314825 -486.08804 0 Loop time of 1.50497 on 1 procs for 79 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088044303 -486.088044316 -486.088044316 Force two-norm initial, final = 0.000967201 3.86314e-05 Force max component initial, final = 0.000474212 2.80675e-05 Final line search alpha, max atom move = 1 2.80675e-05 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4043 | 1.4043 | 1.4043 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062463 | 0.0062463 | 0.0062463 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Other | | 0.09432 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7194 -486.08802 -486.08802 0.031933579 -0.22821997 0.16804921 0.15597149 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7194 -486.08802 -486.08802 0.031933579 -0.22821997 0.16804921 0.15597149 -486.08802 0 7200 -486.08802 -486.08802 -0.53175105 0.28694448 -1.172082 -0.71011567 -486.08802 0 7300 -486.08802 -486.08802 0.0016252022 -0.0052669464 0.013128452 -0.0029858988 -486.08802 0 7400 -486.08802 -486.08802 1.1657991e-05 1.293289e-05 8.2201715e-06 1.3820913e-05 -486.08802 0 7500 -486.08802 -486.08802 1.2030175e-08 -2.4877269e-08 9.227513e-08 -3.1307336e-08 -486.08802 0 7542 -486.08802 -486.08802 2.0429254e-09 3.2523957e-09 -3.1113876e-09 5.9877682e-09 -486.08802 0 Loop time of 6.69866 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024738 -486.08802475 -486.08802475 Force two-norm initial, final = 0.0006921 1.07224e-11 Force max component initial, final = 0.000251019 4.75896e-12 Final line search alpha, max atom move = 1 4.75896e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1545 | 6.1545 | 6.1545 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 1.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.01 Other | | 0.4177 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7542 -486.08804 -486.08804 -0.037851066 0.14421011 -0.1080825 -0.1496808 -486.08804 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7542 -486.08804 -486.08804 -0.037851066 0.14421011 -0.1080825 -0.1496808 -486.08804 0 7600 -486.08804 -486.08804 -0.0051281926 0.010038162 0.0010572671 -0.026480007 -486.08804 0 7700 -486.08804 -486.08804 8.5738004e-06 1.1462947e-05 0.00026860942 -0.00025435097 -486.08804 0 7721 -486.08804 -486.08804 -1.377311e-06 -1.3355958e-05 6.7297025e-07 8.5510548e-06 -486.08804 0 Loop time of 3.43924 on 1 procs for 179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.08804058 -486.088040593 -486.088040593 Force two-norm initial, final = 0.000668507 1.66137e-08 Force max component initial, final = 0.000245318 1.0615e-08 Final line search alpha, max atom move = 1 1.0615e-08 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0882 | 3.0882 | 3.0882 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091704 | 0.091704 | 0.091704 | 0.0 | 2.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Other | | 0.2589 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7721 -486.08803 -486.08803 0.028224793 -0.11850236 0.085634468 0.11754227 -486.08803 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 7721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7721 -486.08803 -486.08803 0.028224793 -0.11850236 0.085634468 0.11754227 -486.08803 0 7800 -486.08803 -486.08803 -0.0045708123 -0.0077156452 -0.0031528718 -0.0028439199 -486.08803 0 7900 -486.08803 -486.08803 -4.5281088e-05 -2.9591273e-05 -3.8918849e-05 -6.7333144e-05 -486.08803 0 8000 -486.08803 -486.08803 -2.6007763e-08 -8.3780329e-08 -1.2909757e-07 1.3485461e-07 -486.08803 0 8100 -486.08803 -486.08803 1.6652657e-08 2.8550939e-08 3.2313535e-10 2.1083898e-08 -486.08803 0 8123 -486.08803 -486.08803 1.4719211e-09 2.1218445e-09 -1.0440056e-09 3.3379243e-09 -486.08803 0 Loop time of 7.73813 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088028242 -486.088028245 -486.088028245 Force two-norm initial, final = 0.000354775 6.76717e-12 Force max component initial, final = 0.000126775 2.65292e-12 Final line search alpha, max atom move = 1 2.65292e-12 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0387 | 7.0387 | 7.0387 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17057 | 0.17057 | 0.17057 | 0.0 | 2.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.01 Other | | 0.5278 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -486.08802 -486.08802 0.0096579952 -0.025893799 0.022575666 0.032292119 -486.08802 0 Loop time of 1.00136e-05 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 | | 1.001e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -486.08802 -486.08802 0.0096579952 -0.025893799 0.022575666 0.032292119 -486.08802 0 8131 -486.08802 -486.08802 0.013435411 -0.015269428 0.084380566 -0.028804906 -486.08802 0 Loop time of 0.166819 on 1 procs for 8 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024747 -486.088024749 -486.088024749 Force two-norm initial, final = 0.000322741 0.000101861 Force max component initial, final = 0.000118562 6.7064e-05 Final line search alpha, max atom move = 1 6.7064e-05 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14803 | 0.14803 | 0.14803 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Other | | 0.01811 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8131 -486.08803 -486.08803 0.0045275541 0.051418647 0.04390801 -0.081743995 -486.08803 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8131 -486.08803 -486.08803 0.0045275541 0.051418647 0.04390801 -0.081743995 -486.08803 0 8200 -486.08803 -486.08803 -0.0067340313 -0.027128316 0.01726571 -0.010339488 -486.08803 0 8220 -486.08803 -486.08803 -0.0017359719 -0.00026596675 0.00083046749 -0.0057724165 -486.08803 0 Loop time of 1.74492 on 1 procs for 89 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088030102 -486.088030107 -486.088030107 Force two-norm initial, final = 0.000330504 4.70935e-06 Force max component initial, final = 0.000118311 4.5878e-06 Final line search alpha, max atom move = 1 4.5878e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5997 | 1.5997 | 1.5997 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047967 | 0.047967 | 0.047967 | 0.0 | 2.75 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Other | | 0.09698 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8220 -486.08803 -486.08803 0.0050443625 -0.045212773 0.028969799 0.031376062 -486.08803 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8220 -486.08803 -486.08803 0.0050443625 -0.045212773 0.028969799 0.031376062 -486.08803 0 8257 -486.08803 -486.08803 -0.050963602 -0.086554292 -0.031091267 -0.035245246 -486.08803 0 Loop time of 0.727551 on 1 procs for 37 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088026321 -486.088026322 -486.088026322 Force two-norm initial, final = 0.000168129 7.85039e-05 Force max component initial, final = 6.19379e-05 6.87916e-05 Final line search alpha, max atom move = 1 6.87916e-05 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67553 | 0.67553 | 0.67553 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030432 | 0.0030432 | 0.0030432 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Other | | 0.0489 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8257 -486.08802 -486.08802 -0.048825184 -0.10835305 -0.018715895 -0.019406611 -486.08802 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8257 -486.08802 -486.08802 -0.048825184 -0.10835305 -0.018715895 -0.019406611 -486.08802 0 8300 -486.08802 -486.08802 0.0072464478 0.015491017 0.0090839228 -0.0028355965 -486.08802 0 8335 -486.08802 -486.08802 0.0035065081 0.0052027054 0.0044169719 0.00089984697 -486.08802 0 Loop time of 1.50545 on 1 procs for 78 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024749 -486.08802475 -486.08802475 Force two-norm initial, final = 0.000183229 5.48485e-06 Force max component initial, final = 8.61168e-05 4.13501e-06 Final line search alpha, max atom move = 1 4.13501e-06 Iterations, force evaluations = 78 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3884 | 1.3884 | 1.3884 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 1.76 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Other | | 0.09024 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8335 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8335 -486.08803 -486.08803 0.0010026746 0.0065536737 0.0010272034 -0.0045728535 -486.08803 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8335 -486.08803 -486.08803 0.0010026746 0.0065536737 0.0010272034 -0.0045728535 -486.08803 0 8400 -486.08803 -486.08803 -0.00051850818 -0.00067740795 -0.00057334092 -0.00030477566 -486.08803 0 8500 -486.08803 -486.08803 -7.5311607e-07 -1.0829625e-06 -3.9640712e-07 -7.7997856e-07 -486.08803 0 8600 -486.08803 -486.08803 1.038954e-08 -2.307345e-08 3.6687674e-08 1.7554398e-08 -486.08803 0 8700 -486.08803 -486.08803 -3.9367893e-09 -8.4398392e-09 -6.5830242e-09 3.2124955e-09 -486.08803 0 8776 -486.08803 -486.08803 -8.6156101e-10 -1.3286882e-09 2.2506828e-09 -3.5066776e-09 -486.08803 0 Loop time of 8.46252 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088025391 -486.088025391 -486.088025391 Force two-norm initial, final = 0.000160456 4.57481e-12 Force max component initial, final = 5.82963e-05 2.78704e-12 Final line search alpha, max atom move = 1 2.78704e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7812 | 7.7812 | 7.7812 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16941 | 0.16941 | 0.16941 | 0.0 | 2.00 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.01 Other | | 0.5107 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8776 -486.08802 -486.08802 0.0018332072 -0.0035744666 0.0036694 0.0054046882 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8776 -486.08802 -486.08802 0.0018332072 -0.0035744666 0.0036694 0.0054046882 -486.08802 0 8800 -486.08802 -486.08802 0.0095753883 0.033424432 0.031206569 -0.035904836 -486.08802 0 8900 -486.08802 -486.08802 3.763078e-06 3.0947146e-05 5.6432502e-06 -2.5301162e-05 -486.08802 0 8956 -486.08802 -486.08802 8.0163556e-08 3.9118144e-07 -1.4391626e-07 -6.7745107e-09 -486.08802 0 Loop time of 3.48439 on 1 procs for 180 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 = -486.088024794 -486.088024794 -486.088024794 Force two-norm initial, final = 8.03444e-05 6.68198e-10 Force max component initial, final = 2.93834e-05 3.10903e-10 Final line search alpha, max atom move = 1 3.10903e-10 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1564 | 3.1564 | 3.1564 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087859 | 0.087859 | 0.087859 | 0.0 | 2.52 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Other | | 0.2396 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8956 -486.08802 -486.08802 0.00067276251 0.0022131484 -0.00027187875 7.7017936e-05 -486.08802 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 8956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8956 -486.08802 -486.08802 0.00067276251 0.0022131484 -0.00027187875 7.7017936e-05 -486.08802 0 9000 -486.08802 -486.08802 0.018301353 -0.0070302822 -0.010734824 0.072669165 -486.08802 0 9100 -486.08802 -486.08802 8.9237858e-08 7.3844497e-08 1.2894944e-07 6.4919631e-08 -486.08802 0 9192 -486.08802 -486.08802 -6.315893e-08 -1.9113254e-08 1.3289796e-08 -1.8365333e-07 -486.08802 0 Loop time of 4.57368 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.08802475 -486.08802475 -486.08802475 Force two-norm initial, final = 8.01388e-05 1.55537e-10 Force max component initial, final = 2.91152e-05 1.45964e-10 Final line search alpha, max atom move = 1 1.45964e-10 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.249 | 4.249 | 4.249 | 0.0 | 92.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039527 | 0.039527 | 0.039527 | 0.0 | 0.86 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.016879 | 0.016879 | 0.016879 | 0.0 | 0.37 Other | | 0.2682 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -486.08803 -486.08803 -0.00048790511 0.0079999586 -0.0042128528 -0.005250821 -486.08803 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -486.08803 -486.08803 -0.00048790511 0.0079999586 -0.0042128528 -0.005250821 -486.08803 0 9200 -486.08803 -486.08803 -0.0045678029 -0.09631722 0.037347377 0.045266434 -486.08803 0 9300 -486.08803 -486.08803 -0.00011858294 -0.00011392246 -1.7163723e-05 -0.00022466263 -486.08803 0 9316 -486.08803 -486.08803 -4.7405355e-06 2.8268408e-05 9.545295e-06 -5.203531e-05 -486.08803 0 Loop time of 2.39928 on 1 procs for 124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088025259 -486.08802526 -486.08802526 Force two-norm initial, final = 8.05679e-05 4.83146e-08 Force max component initial, final = 2.96286e-05 4.13566e-08 Final line search alpha, max atom move = 1 4.13566e-08 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2643 | 2.2643 | 2.2643 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050789 | 0.050789 | 0.050789 | 0.0 | 2.12 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Other | | 0.08384 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -486.08802 -486.08802 0.00038450308 -0.0046964677 0.0026096078 0.0032403691 -486.08802 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -486.08802 -486.08802 0.00038450308 -0.0046964677 0.0026096078 0.0032403691 -486.08802 0 9400 -486.08802 -486.08802 -1.389562e-06 2.248031e-06 -4.2553199e-06 -2.1613971e-06 -486.08802 0 9500 -486.08802 -486.08802 2.4869857e-08 1.6687475e-09 4.6535011e-08 2.6405813e-08 -486.08802 0 9536 -486.08802 -486.08802 3.7973216e-09 1.0599638e-08 4.4165359e-09 -3.6242092e-09 -486.08802 0 Loop time of 4.23951 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024936 -486.088024936 -486.088024936 Force two-norm initial, final = 4.03847e-05 1.37078e-11 Force max component initial, final = 1.48789e-05 8.42438e-12 Final line search alpha, max atom move = 1 8.42438e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9008 | 3.9008 | 3.9008 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094906 | 0.094906 | 0.094906 | 0.0 | 2.24 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Other | | 0.2432 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9536 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9536 -486.08802 -486.08802 9.9116744e-05 -0.0032779206 0.0016147844 0.0019604864 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9536 -486.08802 -486.08802 9.9116744e-05 -0.0032779206 0.0016147844 0.0019604864 -486.08802 0 9600 -486.08802 -486.08802 -2.9592465e-06 -5.9083292e-06 4.4899452e-06 -7.4593556e-06 -486.08802 0 9700 -486.08802 -486.08802 -3.9154168e-08 -4.6798392e-08 -2.8931704e-08 -4.1732407e-08 -486.08802 0 9742 -486.08802 -486.08802 -3.1361397e-08 -4.6950632e-08 -2.2793517e-08 -2.4340041e-08 -486.08802 0 Loop time of 3.965 on 1 procs for 206 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.08802475 -486.08802475 -486.08802475 Force two-norm initial, final = 4.02008e-05 6.51264e-11 Force max component initial, final = 1.47502e-05 3.73154e-11 Final line search alpha, max atom move = 1 3.73154e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6145 | 3.6145 | 3.6145 | 0.0 | 91.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089747 | 0.089747 | 0.089747 | 0.0 | 2.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.037135 | 0.037135 | 0.037135 | 0.0 | 0.94 Other | | 0.2235 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9742 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9742 -486.08802 -486.08802 -0.00019104958 -0.0018311729 0.00062947431 0.00062854987 -486.08802 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9742 -486.08802 -486.08802 -0.00019104958 -0.0018311729 0.00062947431 0.00062854987 -486.08802 0 9780 -486.08802 -486.08802 0.00013189955 -0.00035231964 0.00068861023 5.9408057e-05 -486.08802 0 Loop time of 0.732664 on 1 procs for 38 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 = -486.088024703 -486.088024703 -486.088024703 Force two-norm initial, final = 4.00934e-05 1.11954e-06 Force max component initial, final = 1.46219e-05 5.47294e-07 Final line search alpha, max atom move = 0.5 2.73647e-07 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68071 | 0.68071 | 0.68071 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Other | | 0.02848 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9780 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9780 -486.08802 -486.08802 -0.00034924235 -0.00073668069 0.00033285405 -0.0006439004 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 9780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9780 -486.08802 -486.08802 -0.00034924235 -0.00073668069 0.00033285405 -0.0006439004 -486.08802 0 9800 -486.08802 -486.08802 0.012581905 0.0054416356 0.0069253612 0.02537872 -486.08802 0 9900 -486.08802 -486.08802 -1.7803943e-06 1.2905011e-05 1.7965642e-06 -2.0042758e-05 -486.08802 0 10000 -486.08802 -486.08802 -8.5814025e-09 -1.7655806e-08 9.5077312e-09 -1.7596133e-08 -486.08802 0 10002 -486.08802 -486.08802 -7.5764266e-09 -9.0792649e-10 -2.1503662e-08 -3.1769142e-10 -486.08802 0 Loop time of 4.27362 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024794 -486.088024794 -486.088024794 Force two-norm initial, final = 4.00719e-05 2.08437e-11 Force max component initial, final = 1.4495e-05 1.70907e-11 Final line search alpha, max atom move = 1 1.70907e-11 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8163 | 3.8163 | 3.8163 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18447 | 0.18447 | 0.18447 | 0.0 | 4.32 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.01 Other | | 0.2722 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10002 -486.08802 -486.08802 0.00027689774 1.0971992e-05 0.00030127863 0.00051844259 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10002 -486.08802 -486.08802 0.00027689774 1.0971992e-05 0.00030127863 0.00051844259 -486.08802 0 10100 -486.08802 -486.08802 3.9707104e-07 4.6609645e-07 -1.631639e-07 8.8828058e-07 -486.08802 0 10200 -486.08802 -486.08802 -1.7238756e-08 1.0081391e-07 7.8834373e-09 -1.6041361e-07 -486.08802 0 10300 -486.08802 -486.08802 -4.9253265e-09 -1.3273756e-09 -1.4033763e-08 5.8515905e-10 -486.08802 0 Loop time of 5.7441 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024731 -486.088024731 -486.088024731 Force two-norm initial, final = 2.00353e-05 1.40448e-11 Force max component initial, final = 7.26559e-06 1.11538e-11 Final line search alpha, max atom move = 1 1.11538e-11 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2473 | 5.2473 | 5.2473 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 2.05 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.016981 | 0.016981 | 0.016981 | 0.0 | 0.30 Other | | 0.3622 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10300 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10300 -486.08802 -486.08802 0.00020436776 0.00037267311 5.4965939e-05 0.00018546423 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10300 -486.08802 -486.08802 0.00020436776 0.00037267311 5.4965939e-05 0.00018546423 -486.08802 0 10400 -486.08802 -486.08802 3.2203588e-08 4.0292152e-07 -5.6239882e-07 2.5608807e-07 -486.08802 0 10500 -486.08802 -486.08802 8.4121131e-08 1.3942106e-07 1.107355e-07 2.2068327e-09 -486.08802 0 10567 -486.08802 -486.08802 -2.0235246e-08 -3.2636744e-08 3.3343653e-08 -6.1412646e-08 -486.08802 0 Loop time of 5.14975 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024703 -486.088024703 -486.088024703 Force two-norm initial, final = 2.00324e-05 6.15497e-11 Force max component initial, final = 7.26278e-06 4.88095e-11 Final line search alpha, max atom move = 1 4.88095e-11 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6908 | 4.6908 | 4.6908 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 2.63 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.01 Other | | 0.323 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10567 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10567 -486.08802 -486.08802 0.00013181947 0.00073434328 -0.00019130792 -0.00014757696 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10567 -486.08802 -486.08802 0.00013181947 0.00073434328 -0.00019130792 -0.00014757696 -486.08802 0 10600 -486.08802 -486.08802 -0.0058665114 -0.0085387331 -0.0053628844 -0.0036979168 -486.08802 0 10700 -486.08802 -486.08802 -5.4137442e-07 -2.9981302e-06 2.1411075e-06 -7.6710054e-07 -486.08802 0 10800 -486.08802 -486.08802 -1.0874254e-08 -2.5296974e-09 -1.2899833e-08 -1.7193231e-08 -486.08802 0 10842 -486.08802 -486.08802 2.0654238e-09 3.2498195e-09 1.8441016e-09 1.1023502e-09 -486.08802 0 Loop time of 5.30492 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024709 -486.088024709 -486.088024709 Force two-norm initial, final = 2.00394e-05 4.44498e-12 Force max component initial, final = 7.29487e-06 2.58289e-12 Final line search alpha, max atom move = 1 2.58289e-12 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9289 | 4.9289 | 4.9289 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 2.57 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.2392 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10842 -486.08802 -486.08802 -5.68352e-05 -0.00041248148 0.00012652418 0.0001154517 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 10842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10842 -486.08802 -486.08802 -5.68352e-05 -0.00041248148 0.00012652418 0.0001154517 -486.08802 0 10900 -486.08802 -486.08802 1.2221207e-08 -4.4621461e-06 -1.192649e-06 5.6914588e-06 -486.08802 0 11000 -486.08802 -486.08802 -2.5974312e-08 -9.8490186e-08 -5.3451058e-09 2.5912357e-08 -486.08802 0 11100 -486.08802 -486.08802 -3.5149301e-09 -7.8183551e-09 2.5960484e-09 -5.3224835e-09 -486.08802 0 11119 -486.08802 -486.08802 5.8378075e-10 -1.8731841e-09 1.7303814e-09 1.894145e-09 -486.08802 0 Loop time of 5.34585 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024702 -486.088024702 -486.088024702 Force two-norm initial, final = 1.00214e-05 4.73122e-12 Force max component initial, final = 3.65145e-06 1.50543e-12 Final line search alpha, max atom move = 1 1.50543e-12 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8345 | 4.8345 | 4.8345 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13237 | 0.13237 | 0.13237 | 0.0 | 2.48 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.021076 | 0.021076 | 0.021076 | 0.0 | 0.39 Other | | 0.3578 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11119 -486.08802 -486.08802 -7.4969698e-05 -0.00032206093 6.4944001e-05 3.2207835e-05 -486.08802 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: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 11119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11119 -486.08802 -486.08802 -7.4969698e-05 -0.00032206093 6.4944001e-05 3.2207835e-05 -486.08802 0 11200 -486.08802 -486.08802 1.3021228e-06 5.7670291e-06 2.9168731e-06 -4.7775337e-06 -486.08802 0 11292 -486.08802 -486.08802 -5.4462527e-08 -6.7239714e-08 -3.357095e-08 -6.2576918e-08 -486.08802 0 Loop time of 3.34078 on 1 procs for 173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -486.088024703 -486.088024703 -486.088024703 Force two-norm initial, final = 1.00184e-05 9.12023e-11 Force max component initial, final = 3.64343e-06 5.34408e-11 Final line search alpha, max atom move = 1 5.34408e-11 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0159 | 3.0159 | 3.0159 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13611 | 0.13611 | 0.13611 | 0.0 | 4.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Other | | 0.1884 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:50 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 ***********************************************************